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
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
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
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
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
8.43	IUPAC digitized pKa	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
8.31	IUPAC digitized pKa	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
0.2	IUPAC digitized pKa	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
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
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
-0.19	IUPAC digitized pKa	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
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
5.96	IUPAC digitized pKa	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
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
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
8.24	IUPAC digitized pKa	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
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-]
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
9.04	IUPAC digitized pKa	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
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
10.2	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
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
9.13	IUPAC digitized pKa	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
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
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
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
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
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
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
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
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
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
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
9.82	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
9.86	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
9.67	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
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
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
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
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
9.8	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
9.44	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
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
5.7	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
10.97	IUPAC digitized pKa	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
8.3	IUPAC digitized pKa	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
9.92	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
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
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
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
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
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
4.55	IUPAC digitized pKa	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
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
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
8.6	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
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
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
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
8.61	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
8.35	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
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
10.16	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
10.97	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
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
-0.49	IUPAC digitized pKa	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
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
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
1.02	IUPAC digitized pKa	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
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
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
7.0	IUPAC digitized pKa	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
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
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
11.48	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
10.11	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
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
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
10.16	IUPAC digitized pKa	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
9.4	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
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
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
9.67	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
10.46	IUPAC digitized pKa	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
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
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
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
9.16	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
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
3.23	IUPAC digitized pKa	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
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
9.53	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
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
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
10.1	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
8.93	IUPAC digitized pKa	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
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
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
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
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
9.43	IUPAC digitized pKa	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
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
10.79	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
9.65	IUPAC digitized pKa	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
10.73	IUPAC digitized pKa	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
9.46	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
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
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
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
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
9.8	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
9.49	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
9.8	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
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
-0.32	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
-0.28	IUPAC digitized pKa	1	0	CC(C)(C)C(N)=[OH+]	CC(C)(C)C(N)=O	mol3175	CC(C)(C)C(N)=O
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
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
9.13	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
9.08	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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
10.47	IUPAC digitized pKa	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
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
9.35	IUPAC digitized pKa	1	0	C[NH+](C)CCC(c1ccccc1)c1ccccc1	CN(C)CCC(c1ccccc1)c1ccccc1	mol893	CN(C)CCC(c1ccccc1)c1ccccc1
9.87	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
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
10.08	IUPAC digitized pKa	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
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
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
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
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
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
11.0	IUPAC digitized pKa	1	0	CCC[NH2+]CCC	CCCNCCC	mol901	CCCNCCC
10.88	IUPAC digitized pKa	1	0	CCC[NH2+]CCC	CCCNCCC	mol901	CCCNCCC
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
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
9.29	IUPAC digitized pKa	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
9.47	IUPAC digitized pKa	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
8.64	IUPAC digitized pKa	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
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
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
6.1	IUPAC digitized pKa	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
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
10.3	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
8.8	IUPAC digitized pKa	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
10.71	IUPAC digitized pKa	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
9.93	IUPAC digitized pKa	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
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
-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
10.69	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
10.19	IUPAC digitized pKa	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
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
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
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
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
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
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
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
10.12	IUPAC digitized pKa	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
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
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
10.59	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
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
10.46	IUPAC digitized pKa	1	0	[NH3+]CCCCCO	NCCCCCO	mol924	NCCCCCO
10.61	IUPAC digitized pKa	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
10.12	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
11.16	IUPAC digitized pKa	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
10.06	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
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
8.8	IUPAC digitized pKa	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
10.6	IUPAC digitized pKa	1	0	[NH3+]CCCCCCBr	NCCCCCCBr	mol933	NCCCCCCBr
10.6	IUPAC digitized pKa	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
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
11.02	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
11.21	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
11.857	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
9.16	IUPAC digitized pKa	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
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
10.28	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
10.7	IUPAC digitized pKa	1	0	CCCCCCCC[NH3+]	CCCCCCCCN	mol942	CCCCCCCCN
10.57	IUPAC digitized pKa	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
9.85	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
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
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
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
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
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
9.49	IUPAC digitized pKa	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	IUPAC digitized pKa	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
9.39	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
10.59	IUPAC digitized pKa	1	0	[NH3+]CC1CCCCC1	NCC1CCCCC1	mol2053	NCC1CCCCC1
10.49	IUPAC digitized pKa	1	0	[NH3+]CC1CCCCC1	NCC1CCCCC1	mol2053	NCC1CCCCC1
10.6	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
10.62	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
10.14	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
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
6.95	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
10.23	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
9.15	IUPAC digitized pKa	1	0	[NH2+]=C1CCCCC1	N=C1CCCCC1	mol966	N=C1CCCCC1
9.43	IUPAC digitized pKa	1	0	C[NH+]=C1CCCCC1	CN=C1CCCCC1	mol967	CN=C1CCCCC1
9.89	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
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
9.25	IUPAC digitized pKa	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
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
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
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
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
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
4.17	IUPAC digitized pKa	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
4.88	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
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
2.9	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
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
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
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
10.22	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
1.26	IUPAC digitized pKa	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
5.1	IUPAC digitized pKa	1	0	Oc1ccc([NH2+]Cc2ccccc2)cc1	[O-]c1ccc([NH2+]Cc2ccccc2)cc1,Oc1ccc(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
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
3.86	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
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
3.54	IUPAC digitized pKa	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-]
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
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
3.58	IUPAC digitized pKa	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
2.472	IUPAC digitized pKa	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
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
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
4.66	IUPAC digitized pKa	1	0	CC(C)(C)c1cccc([NH3+])c1	CC(C)(C)c1cccc(N)c1	mol991	CC(C)(C)c1cccc(N)c1
4.95	IUPAC digitized pKa	1	0	CC(C)(C)c1ccc([NH3+])cc1	CC(C)(C)c1ccc(N)cc1	mol992	CC(C)(C)c1ccc(N)cc1
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
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
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
6.49	IUPAC digitized pKa	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
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
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
2.8	IUPAC digitized pKa	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
4.395	IUPAC digitized pKa	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
3.9	IUPAC digitized pKa	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
-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-]
-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-]
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
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
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
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
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
5.6	IUPAC digitized pKa	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
5.34	IUPAC digitized pKa	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
6.71	IUPAC digitized pKa	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
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
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
1.0	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
2.3	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
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
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
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
2.98	IUPAC digitized pKa	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
2.87	IUPAC digitized pKa	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
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
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
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-]
2.55	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
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
-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-]
-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
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
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
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
7.12	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
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
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
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
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
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
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
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
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
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
4.89	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
4.53	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
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
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
4.79	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
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
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
-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
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
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
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
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-]
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
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
-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-]
-4.53	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-]
4.43	IUPAC digitized pKa	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
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
2.18	IUPAC digitized pKa	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
5.48	IUPAC digitized pKa	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
5.12	IUPAC digitized pKa	1	0	CC[NH2+]c1ccccc1	CCNc1ccccc1	mol1046	CCNc1ccccc1
4.37	IUPAC digitized pKa	1	0	CCc1ccccc1[NH3+]	CCc1ccccc1N	mol1047	CCc1ccccc1N
4.7	IUPAC digitized pKa	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
4.96	IUPAC digitized pKa	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
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
3.5	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
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
1.76	IUPAC digitized pKa	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
5.42	IUPAC digitized pKa	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
4.17	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
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
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
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
4.18	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
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
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
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
3.78	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
5.2	IUPAC digitized pKa	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
4.67	IUPAC digitized pKa	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
4.24	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
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
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
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
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
3.78	IUPAC digitized pKa	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
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
3.53	IUPAC digitized pKa	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
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
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
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
4.39	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
4.69	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
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
-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
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
1.64	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-]
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-]
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
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
4.0	IUPAC digitized pKa	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
-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-]
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
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
-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
-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
1.31	IUPAC digitized pKa	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
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
4.36	IUPAC digitized pKa	1	0	CCCc1ccccc1[NH3+]	CCCc1ccccc1N	mol1087	CCCc1ccccc1N
3.06	IUPAC digitized pKa	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
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
2.058	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
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
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
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
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
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
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
5.627	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
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
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
5.12	IUPAC digitized pKa	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
4.36	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
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
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
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
4.53	IUPAC digitized pKa	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
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
2.64	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
4.78	IUPAC digitized pKa	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
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
8.203	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
4.1	IUPAC digitized pKa	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
2.88	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
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
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
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
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
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
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
-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
11.6	IUPAC digitized pKa	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
11.06	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
9.79	IUPAC digitized pKa	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
10.36	IUPAC digitized pKa	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
9.96	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
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
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
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
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
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
5.2	IUPAC digitized pKa	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
3.99	IUPAC digitized pKa	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
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
9.44	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
8.45	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
8.7	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
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
10.36	IUPAC digitized pKa	1	0	C[Si](C)(C[NH3+])c1ccccc1	C[Si](C)(CN)c1ccccc1	mol1118	C[Si](C)(CN)c1ccccc1
10.13	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
10.44	IUPAC digitized pKa	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
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
10.16	IUPAC digitized pKa	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
9.31	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
9.53	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
9.67	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
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
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
-2.58	IUPAC digitized pKa	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
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
5.59	IUPAC digitized pKa	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
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
10.85	IUPAC digitized pKa	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
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
9.71	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
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
8.89	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
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
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
9.56	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
9.4	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
9.48	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
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
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
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
9.57	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
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
6.45	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
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
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
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
9.31	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
9.36	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
7.18	IUPAC digitized pKa	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
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
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
6.29	IUPAC digitized pKa	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
7.29	IUPAC digitized pKa	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
6.79	IUPAC digitized pKa	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
10.08	IUPAC digitized pKa	1	0	C[NH2+]CCc1ccccc1	CNCCc1ccccc1	mol2096	CNCCc1ccccc1
10.31	IUPAC digitized pKa	1	0	C[NH2+]CCc1ccccc1	CNCCc1ccccc1	mol2096	CNCCc1ccccc1
9.87	IUPAC digitized pKa	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
9.88	IUPAC digitized pKa	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
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
9.41	IUPAC digitized pKa	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
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
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
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
8.89	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
8.94	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
9.7	IUPAC digitized pKa	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
9.47	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
9.54	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
9.19	IUPAC digitized pKa	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
9.36	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
9.37	IUPAC digitized pKa	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
9.58	IUPAC digitized pKa	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
8.55	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
8.52	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
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
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
3.8	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
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
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
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
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
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
4.82	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
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
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
4.73	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
4.63	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
4.88	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
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
9.57	IUPAC digitized pKa	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
8.13	IUPAC digitized pKa	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
-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
-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
1.8	IUPAC digitized pKa	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
1.8	IUPAC digitized pKa	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
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
2.67	IUPAC digitized pKa	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
3.4	IUPAC digitized pKa	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
3.34	IUPAC digitized pKa	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
3.48	IUPAC digitized pKa	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
3.71	IUPAC digitized pKa	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
2.66	IUPAC digitized pKa	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
4.04	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
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
3.96	IUPAC digitized pKa	1	0	[NH3+]c1cccc2c(O)cccc12	[NH3+]c1cccc2c([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
4.2	IUPAC digitized pKa	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
4.25	IUPAC digitized pKa	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
2.82	IUPAC digitized pKa	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
3.26	IUPAC digitized pKa	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
4.07	IUPAC digitized pKa	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
4.64	IUPAC digitized pKa	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
3.12	IUPAC digitized pKa	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
3.96	IUPAC digitized pKa	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
2.07	IUPAC digitized pKa	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
2.73	IUPAC digitized pKa	1	0	[NH3+]c1cccc2c([N+](=O)[O-])cccc12	Nc1cccc2c([N+](=O)[O-])cccc12	mol1205	Nc1cccc2c([N+](=O)[O-])cccc12
2.89	IUPAC digitized pKa	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
2.79	IUPAC digitized pKa	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-]
1.48	IUPAC digitized pKa	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
3.01	IUPAC digitized pKa	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
3.1	IUPAC digitized pKa	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
9.63	IUPAC digitized pKa	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
9.71	IUPAC digitized pKa	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
4.21	IUPAC digitized pKa	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
4.566	IUPAC digitized pKa	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
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
4.67	IUPAC digitized pKa	1	0	Cc1ccccc1C=Cc1ccc([NH+](C)C)cc1	Cc1ccccc1C=Cc1ccc(N(C)C)cc1	mol3545	Cc1ccccc1C=Cc1ccc(N(C)C)cc1
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
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
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
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
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
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
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
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
7.86	IUPAC digitized pKa	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
8.64	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
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
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
7.93	IUPAC digitized pKa	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
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
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
7.86	IUPAC digitized pKa	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
8.89	IUPAC digitized pKa	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
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
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
9.89	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
9.58	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
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
10.7	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
4.55	IUPAC digitized pKa	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
7.49	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
9.22	IUPAC digitized pKa	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
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
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
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
10.45	IUPAC digitized pKa	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
8.53	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
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
9.09	IUPAC digitized pKa	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
10.5	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
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
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
10.92	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
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
8.75	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
8.41	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
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
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
8.15	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
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
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
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
9.95	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
10.16	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
10.41	IUPAC digitized pKa	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
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
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
10.7	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
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
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
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
11.21	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
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
4.09	IUPAC digitized pKa	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
5.87	IUPAC digitized pKa	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
7.12	IUPAC digitized pKa	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
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
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
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
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
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
4.83	IUPAC digitized pKa	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
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
9.94	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
9.98	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
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
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
7.48	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
7.22	IUPAC digitized pKa	1	0	Cc1ccc([NH3+])nc1,Cc1ccc(N)[nH+]c1	Cc1ccc(N)nc1	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
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
9.18	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
8.82	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
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
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
3.33	IUPAC digitized pKa	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
9.89	IUPAC digitized pKa	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
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
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
0.71	IUPAC digitized pKa	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
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
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
7.15	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
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
5.82	IUPAC digitized pKa	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
2.1	IUPAC digitized pKa	1	0	NC(=O)c1cccc[nH+]1	NC(=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
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
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
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
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
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
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
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
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
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
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
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
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
1.9	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
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
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
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
1.3	IUPAC digitized pKa	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
6.57	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
6.99	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
6.4	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
6.6	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
6.46	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
6.15	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
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
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
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
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
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
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
8.85	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
8.0	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
7.66	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
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
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
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
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
6.67	IUPAC digitized pKa	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
3.45	IUPAC digitized pKa	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
5.56	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
5.87	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
6.3	IUPAC digitized pKa	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
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
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
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
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
5.95	IUPAC digitized pKa	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
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
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
11.65	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
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
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
3.9	IUPAC digitized pKa	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
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
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
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
4.02	IUPAC digitized pKa	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
5.72	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
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
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
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
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
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
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
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
2.21	IUPAC digitized pKa	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
3.26	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
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
5.67	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
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
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
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
9.3	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
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
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
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
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
3.59	IUPAC digitized pKa	1	0	CSc1cccc[nH+]1	CSc1ccccn1	mol3759	CSc1ccccn1
4.42	IUPAC digitized pKa	1	0	CSc1ccc[nH+]c1	CSc1cccnc1	mol3760	CSc1cccnc1
5.94	IUPAC digitized pKa	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
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
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
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
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
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
8.3	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
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
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
5.97	IUPAC digitized pKa	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	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
4.77	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
4.6	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
4.85	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
4.82	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
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
9.28	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
9.27	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
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
8.36	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
8.16	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
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
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
9.53	IUPAC digitized pKa	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
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
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
5.62	IUPAC digitized pKa	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
3.07	IUPAC digitized pKa	2	1	C[N+]1(Cc2ccc[nH+]c2)CCCC1	C[N+]1(Cc2cccnc2)CCCC1	mol3804	C[N+]1(Cc2cccnc2)CCCC1
3.48	IUPAC digitized pKa	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
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
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
3.18	IUPAC digitized pKa	2	1	C[N+](C)(C)Cc1cc[nH+]cc1	C[N+](C)(C)Cc1ccncc1	mol3810	C[N+](C)(C)Cc1ccncc1
3.59	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
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
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
4.79	IUPAC digitized pKa	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
4.58	IUPAC digitized pKa	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
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
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
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
10.61	IUPAC digitized pKa	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
8.82	IUPAC digitized pKa	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
10.76	IUPAC digitized pKa	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
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
10.56	IUPAC digitized pKa	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
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
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
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
9.35	IUPAC digitized pKa	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
7.06	IUPAC digitized pKa	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
7.87	IUPAC digitized pKa	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
9.88	IUPAC digitized pKa	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
8.92	IUPAC digitized pKa	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
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
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
3.6	IUPAC digitized pKa	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
9.37	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
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
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
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
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
7.3	IUPAC digitized pKa	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
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
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
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
7.851	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
7.518	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
2.13	IUPAC digitized pKa	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
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
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
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
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
4.76	IUPAC digitized pKa	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
10.09	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
9.78	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
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
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
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
1.3	IUPAC digitized pKa	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
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
-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
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
6.23	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
7.02	IUPAC digitized pKa	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
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
6.04	IUPAC digitized pKa	1	0	N#CC(CC[NH+]1CCOCC1)(c1ccccc1)c1ccccc1	N#CC(CCN1CCOCC1)(c1ccccc1)c1ccccc1	mol1324	N#CC(CCN1CCOCC1)(c1ccccc1)c1ccccc1
6.05	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
6.39	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
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
7.17	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
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
6.68	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
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
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
7.38	IUPAC digitized pKa	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
6.65	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
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
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
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
7.94	IUPAC digitized pKa	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
7.97	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
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
8.15	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
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
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
8.25	IUPAC digitized pKa	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
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
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
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
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
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
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
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
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
2.09	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
-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
2.5	IUPAC digitized pKa	1	0	Cc1cncc(C)[nH+]1,Cc1c[nH+]cc(C)n1	Cc1cncc(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
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
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
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
3.39	IUPAC digitized pKa	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
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
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
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
2.48	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
2.1	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
2.8	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
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
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
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
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
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
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
6.65	IUPAC digitized pKa	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
3.49	IUPAC digitized pKa	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
1.61	IUPAC digitized pKa	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
4.11	IUPAC digitized pKa	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
4.13	IUPAC digitized pKa	1	0	Cc1cn[nH+]cc1C	Cc1cnncc1C	mol4030	Cc1cnncc1C
3.58	IUPAC digitized pKa	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
4.17	IUPAC digitized pKa	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
4.17	IUPAC digitized pKa	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
8.72	IUPAC digitized pKa	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
6.55	IUPAC digitized pKa	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
3.66	IUPAC digitized pKa	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
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
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
3.7	IUPAC digitized pKa	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
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
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
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
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
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
5.69	IUPAC digitized pKa	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
1.95	IUPAC digitized pKa	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
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
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
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
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
2.1	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
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
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
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
9.55	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
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
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
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
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
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
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
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
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
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
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
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-]
3.29	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
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
4.11	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
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
3.06	IUPAC digitized pKa	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
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-]
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
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
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
6.77	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
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
4.67	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
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
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
2.8	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
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
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
2.59	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
2.42	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
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
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
5.99	IUPAC digitized pKa	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
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
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
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
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
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
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
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
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
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
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
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
5.44	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
5.03	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
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
10.71	IUPAC digitized pKa	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
2.02	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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
3.89	IUPAC digitized pKa	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
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
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
4.07	IUPAC digitized pKa	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
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
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
1.85	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
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
8.5	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
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
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
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
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
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
7.1	IUPAC digitized pKa	0	-1	Sc1ncccn1	[S-]c1ncccn1	mol4201	Sc1ncccn1
6.94	IUPAC digitized pKa	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
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
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
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
3.56	IUPAC digitized pKa	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
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
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
6.09	IUPAC digitized pKa	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
3.16	IUPAC digitized pKa	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
2.41	IUPAC digitized pKa	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
6.17	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
6.62	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
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
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
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
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
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
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
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
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
6.22	IUPAC digitized pKa	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
3.91	IUPAC digitized pKa	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
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
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
2.5	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
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
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
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
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
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
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
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
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
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
5.53	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
5.18	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
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
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
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
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
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
5.11	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
5.23	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
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
4.65	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
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
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
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
5.2	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
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
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
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
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
1.25	IUPAC digitized pKa	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
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
10.2	IUPAC digitized pKa	1	0	[NH3+]CCc1c[nH]c2ccccc12	NCCc1c[nH]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
9.6	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
8.6	IUPAC digitized pKa	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
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
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
6.26	IUPAC digitized pKa	1	0	[NH3+]c1cncc2ccccc12,Nc1c[nH+]cc2ccccc12	Nc1cncc2ccccc12	mol4322	Nc1cncc2ccccc12
5.57	IUPAC digitized pKa	1	0	Nc1cccc2c[nH+]ccc12,[NH3+]c1cccc2cnccc12	Nc1cccc2cnccc12	mol4323	Nc1cccc2cnccc12
7.16	IUPAC digitized pKa	1	0	Nc1ccc2c[nH+]ccc2c1,[NH3+]c1ccc2cnccc2c1	Nc1ccc2cnccc2c1	mol4324	Nc1ccc2cnccc2c1
6.19	IUPAC digitized pKa	1	0	Nc1ccc2cc[nH+]cc2c1,[NH3+]c1ccc2ccncc2c1	Nc1ccc2ccncc2c1	mol4325	Nc1ccc2ccncc2c1
6.04	IUPAC digitized pKa	1	0	Nc1cccc2cc[nH+]cc12,[NH3+]c1cccc2ccncc12	Nc1cccc2ccncc12	mol4326	Nc1cccc2ccncc12
3.31	IUPAC digitized pKa	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
5.78	IUPAC digitized pKa	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
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
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
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
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
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
10.86	IUPAC digitized pKa	0	-1	Sc1nccc2ccccc12	[S-]c1nccc2ccccc12	mol4332	Sc1nccc2ccccc12
8.62	IUPAC digitized pKa	0	-1	Sc1cc2ccccc2cn1	[S-]c1cc2ccccc2cn1	mol4333	Sc1cc2ccccc2cn1
3.01	IUPAC digitized pKa	1	0	COc1[nH+]ccc2ccccc12	COc1nccc2ccccc12	mol4335	COc1nccc2ccccc12
5.64	IUPAC digitized pKa	1	0	Cc1cc2ccccc2c[nH+]1	Cc1cc2ccccc2cn1	mol4336	Cc1cc2ccccc2cn1
3.89	IUPAC digitized pKa	1	0	CSc1[nH+]ccc2ccccc12	CSc1nccc2ccccc12	mol4337	CSc1nccc2ccccc12
3.37	IUPAC digitized pKa	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
3.43	IUPAC digitized pKa	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
3.55	IUPAC digitized pKa	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
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
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
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
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
5.59	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
6.61	IUPAC digitized pKa	1	0	[NH3+]c1ccc2cccnc2c1,Nc1ccc2ccc[nH+]c2c1	Nc1ccc2cccnc2c1	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
8.23	IUPAC digitized pKa	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
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
8.93	IUPAC digitized pKa	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
1.05	IUPAC digitized pKa	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
3.62	IUPAC digitized pKa	1	0	Brc1cccc2[nH+]cccc12	Brc1cccc2ncccc12	mol4365	Brc1cccc2ncccc12
3.91	IUPAC digitized pKa	1	0	Brc1ccc2[nH+]cccc2c1	Brc1ccc2ncccc2c1	mol4366	Brc1ccc2ncccc2c1
3.87	IUPAC digitized pKa	1	0	Brc1ccc2ccc[nH+]c2c1	Brc1ccc2cccnc2c1	mol4367	Brc1ccc2cccnc2c1
3.13	IUPAC digitized pKa	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
2.83	IUPAC digitized pKa	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
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
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
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
2.63	IUPAC digitized pKa	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
3.65	IUPAC digitized pKa	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	IUPAC digitized pKa	1	0	Clc1ccc2ccc[nH+]c2c1	Clc1ccc2cccnc2c1	mol4380	Clc1ccc2cccnc2c1
3.12	IUPAC digitized pKa	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
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
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
3.82	IUPAC digitized pKa	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
3.04	IUPAC digitized pKa	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
3.93	IUPAC digitized pKa	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
3.96	IUPAC digitized pKa	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
2.81	IUPAC digitized pKa	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
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
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
8.95	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
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
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	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
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
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
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
4.94	IUPAC digitized pKa	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
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
5.02	IUPAC digitized pKa	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
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
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
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
4.31	IUPAC digitized pKa	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
11.76	IUPAC digitized pKa	0	-1	Oc1ccc2ccccc2n1	[O-]c1ccc2ccccc2n1	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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
2.4	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
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
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
8.87	IUPAC digitized pKa	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
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
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
6.45	IUPAC digitized pKa	1	0	COc1cc[nH+]c2ccccc12	COc1ccnc2ccccc12	mol4443	COc1ccnc2ccccc12
5.03	IUPAC digitized pKa	1	0	COc1ccc2[nH+]cccc2c1	COc1ccc2ncccc2c1	mol4444	COc1ccc2ncccc2c1
5.01	IUPAC digitized pKa	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
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
3.8	IUPAC digitized pKa	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
5.17	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
5.67	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
5.2	IUPAC digitized pKa	1	0	Cc1cccc2[nH+]cccc12	Cc1cccc2ncccc12	mol4452	Cc1cccc2ncccc12
4.62	IUPAC digitized pKa	1	0	Cc1cccc2[nH+]cccc12	Cc1cccc2ncccc12	mol4452	Cc1cccc2ncccc12
5.22	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
5.34	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
5.05	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
3.67	IUPAC digitized pKa	1	0	CSc1ccc2ccccc2[nH+]1	CSc1ccc2ccccc2n1	mol4456	CSc1ccc2ccccc2n1
3.84	IUPAC digitized pKa	1	0	CSc1c[nH+]c2ccccc2c1	CSc1cnc2ccccc2c1	mol4457	CSc1cnc2ccccc2c1
5.85	IUPAC digitized pKa	1	0	CSc1cc[nH+]c2ccccc12	CSc1ccnc2ccccc12	mol4458	CSc1ccnc2ccccc12
4.46	IUPAC digitized pKa	1	0	CSc1cccc2[nH+]cccc12	CSc1cccc2ncccc12	mol4459	CSc1cccc2ncccc12
4.71	IUPAC digitized pKa	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
2.72	IUPAC digitized pKa	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
2.55	IUPAC digitized pKa	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
4.42	IUPAC digitized pKa	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
0.7	IUPAC digitized pKa	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
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
7.51	IUPAC digitized pKa	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
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
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
6.66	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
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
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
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
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
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
6.77	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
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
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
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
4.3	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
6.0	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
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
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
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
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
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
4.6	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
4.29	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
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
5.41	IUPAC digitized pKa	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
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
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
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
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
5.65	IUPAC digitized pKa	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
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
3.67	IUPAC digitized pKa	1	0	Cn1c[nH+]c2ccc([N+](=O)[O-])cc21	Cn1cnc2ccc([N+](=O)[O-])cc21	mol4530	Cn1cnc2ccc([N+](=O)[O-])cc21
3.25	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
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
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
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
5.2	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
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
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
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
4.29	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
4.5	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
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
3.7	IUPAC digitized pKa	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
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
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
2.69	IUPAC digitized pKa	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
4.83	IUPAC digitized pKa	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
3.24	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
9.3	IUPAC digitized pKa	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
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
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
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
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
7.13	IUPAC digitized pKa	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
3.09	IUPAC digitized pKa	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
5.41	IUPAC digitized pKa	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
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
8.0	IUPAC digitized pKa	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
3.12	IUPAC digitized pKa	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
5.12	IUPAC digitized pKa	1	0	[NH3+]c1ccc2[nH]ncc2c1,Nc1ccc2[nH][nH+]cc2c1	Nc1ccc2[nH]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
3.02	IUPAC digitized pKa	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
2.81	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
3.76	IUPAC digitized pKa	1	0	c1cnc2cc[nH+]cc2c1,c1c[nH+]c2ccncc2c1	c1cnc2ccncc2c1	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
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
3.61	IUPAC digitized pKa	1	0	c1c[nH+]c2cnccc2c1,c1cnc2c[nH+]ccc2c1	c1cnc2cnccc2c1	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
3.36	IUPAC digitized pKa	1	0	c1cnc2[nH+]cccc2c1	c1cnc2ncccc2c1	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
6.57	IUPAC digitized pKa	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
9.99	IUPAC digitized pKa	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
4.37	IUPAC digitized pKa	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
3.49	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
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
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
3.56	IUPAC digitized pKa	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
4.59	IUPAC digitized pKa	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
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
9.17	IUPAC digitized pKa	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
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
10.14	IUPAC digitized pKa	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
9.15	IUPAC digitized pKa	1	0	C[C@@H]1NC=[NH+]c2ccccc21	C[C@@H]1NC=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
10.73	IUPAC digitized pKa	0	-1	Oc1ncc2ccccc2n1	[O-]c1ncc2ccccc2n1	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
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
3.1	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
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
3.37	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
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
8.18	IUPAC digitized pKa	0	-1	Sc1ncc2ccccc2n1	[S-]c1ncc2ccccc2n1	mol4631	Sc1ncc2ccccc2n1
8.47	IUPAC digitized pKa	0	-1	[S-]c1nc[nH+]c2ccccc12,Sc1ncnc2ccccc12	[S-]c1ncnc2ccccc12	mol4632	Sc1ncnc2ccccc12
1.31	IUPAC digitized pKa	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
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
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
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
4.03	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
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
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
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
2.59	IUPAC digitized pKa	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
4.68	IUPAC digitized pKa	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
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
7.94	IUPAC digitized pKa	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
7.2	IUPAC digitized pKa	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
4.07	IUPAC digitized pKa	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
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
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
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
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
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
8.98	IUPAC digitized pKa	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
1.2	IUPAC digitized pKa	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
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
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
8.03	IUPAC digitized pKa	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
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
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
11.08	IUPAC digitized pKa	0	-1	[O-]c1nccc2ncc[nH+]c12,[O-]c1nccc2[nH+]ccnc12,Oc1nccc2nccnc12	[O-]c1nccc2nccnc12	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
4.09	IUPAC digitized pKa	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
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
1.95	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
5.23	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
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
3.454	IUPAC digitized pKa	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
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
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
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
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
2.05	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
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
2.59	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
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
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
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
3.45	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
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
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
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
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
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
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
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
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
4.96	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
4.11	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
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
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
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
3.46	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
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
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
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
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
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
9.48	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
1.1	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
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
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
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
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
4.29	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
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
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
4.53	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
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
5.42	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
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
7.92	IUPAC digitized pKa	0	-1	Oc1ncnc2nccnc12,[O-]c1ncnc2[nH+]ccnc12,[O-]c1ncnc2ncc[nH+]c12,[O-]c1nc[nH+]c2nccnc12	[O-]c1ncnc2nccnc12	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
1.04	IUPAC digitized pKa	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
2.87	IUPAC digitized pKa	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
3.68	IUPAC digitized pKa	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
2.53	IUPAC digitized pKa	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
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
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
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
6.82	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
6.29	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
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
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
-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
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
4.64	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
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
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
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
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
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
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
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
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
2.8	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
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
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
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
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
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
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
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
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
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
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
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
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
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
2.0	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
9.22	IUPAC digitized pKa	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
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
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
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
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
2.17	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
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
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
2.25	IUPAC digitized pKa	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
2.27	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
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
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
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
2.95	IUPAC digitized pKa	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
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
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
2.66	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
2.1	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
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
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
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
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
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
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
4.91	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
4.8	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
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
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
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
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
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
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
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
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
4.48	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
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
3.88	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
3.49	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
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
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
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
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
4.18	IUPAC digitized pKa	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
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
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
4.67	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
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
4.02	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
4.96	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
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
4.2	IUPAC digitized pKa	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
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
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
4.2	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
2.47	IUPAC digitized pKa	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
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
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
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
4.2	IUPAC digitized pKa	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
4.21	IUPAC digitized pKa	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
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
4.54	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
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
3.54	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
2.81	IUPAC digitized pKa	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
5.58	IUPAC digitized pKa	1	0	c1ccc2[nH+]c3ccccc3cc2c1	c1ccc2nc3ccccc3cc2c1	mol4971	c1ccc2nc3ccccc3cc2c1
6.0	IUPAC digitized pKa	1	0	Nc1cccc2[nH+]c3ccccc3cc12,[NH3+]c1cccc2nc3ccccc3cc12	Nc1cccc2nc3ccccc3cc12	mol4972	Nc1cccc2nc3ccccc3cc12
5.84	IUPAC digitized pKa	1	0	Nc1ccc2[nH+]c3ccccc3cc2c1,[NH3+]c1ccc2nc3ccccc3cc2c1	Nc1ccc2nc3ccccc3cc2c1	mol4973	Nc1ccc2nc3ccccc3cc2c1
8.0	IUPAC digitized pKa	1	0	Nc1ccc2cc3ccccc3[nH+]c2c1,[NH3+]c1ccc2cc3ccccc3nc2c1	Nc1ccc2cc3ccccc3nc2c1	mol4974	Nc1ccc2cc3ccccc3nc2c1
4.36	IUPAC digitized pKa	1	0	[NH3+]c1cccc2cc3ccccc3nc12,Nc1cccc2cc3ccccc3[nH+]c12	Nc1cccc2cc3ccccc3nc12	mol4975	Nc1cccc2cc3ccccc3nc12
9.95	IUPAC digitized pKa	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
7.22	IUPAC digitized pKa	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
6.7	IUPAC digitized pKa	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
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
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
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
7.1	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
7.6	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
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
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
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
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
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
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
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
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
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
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
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
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
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
6.14	IUPAC digitized pKa	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
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
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
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
5.48	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
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
5.28	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
3.41	IUPAC digitized pKa	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
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
5.16	IUPAC digitized pKa	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
7.1	IUPAC digitized pKa	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
4.74	IUPAC digitized pKa	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
6.7	IUPAC digitized pKa	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
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
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
6.84	IUPAC digitized pKa	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
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
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
2.2	IUPAC digitized pKa	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
6.12	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
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
5.09	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
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
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
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
7.64	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
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
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
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
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
6.6	IUPAC digitized pKa	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
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
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
5.0	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
6.35	IUPAC digitized pKa	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
3.97	IUPAC digitized pKa	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
4.53	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
3.01	IUPAC digitized pKa	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
5.58	IUPAC digitized pKa	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
4.4	IUPAC digitized pKa	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
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
5.6	IUPAC digitized pKa	1	0	Cc1cnc2c(ccc3ccc[nH+]c32)c1C,Cc1c[nH+]c2c(ccc3cccnc32)c1C	Cc1cnc2c(ccc3cccnc32)c1C	mol5088	Cc1cnc2c(ccc3cccnc32)c1C
5.55	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
5.21	IUPAC digitized pKa	1	0	Cc1cnc2c(ccc3cc(C)c[nH+]c32)c1	Cc1cnc2c(ccc3cc(C)cnc32)c1	mol5090	Cc1cnc2c(ccc3cc(C)cnc32)c1
5.69	IUPAC digitized pKa	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
5.32	IUPAC digitized pKa	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
4.82	IUPAC digitized pKa	1	0	c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)cc[nH+]c23)cc1	c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1	mol5095	c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1
4.96	IUPAC digitized pKa	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
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
4.98	IUPAC digitized pKa	1	0	Cc1c[nH+]c2c(ccc3cccnc32)c1,Cc1cnc2c(ccc3ccc[nH+]c32)c1	Cc1cnc2c(ccc3cccnc32)c1	mol5100	Cc1cnc2c(ccc3cccnc32)c1
5.26	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
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
4.88	IUPAC digitized pKa	1	0	c1ccc(-c2ccc3ccc4ccc[nH+]c4c3n2)cc1,c1ccc(-c2ccc3ccc4cccnc4c3[nH+]2)cc1	c1ccc(-c2ccc3ccc4cccnc4c3n2)cc1	mol5103	c1ccc(-c2ccc3ccc4cccnc4c3n2)cc1
4.8	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
4.88	IUPAC digitized pKa	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
5.43	IUPAC digitized pKa	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
6.43	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
6.05	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
6.29	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
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
5.91	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
5.97	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
5.32	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
5.88	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
5.25	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
7.3	IUPAC digitized pKa	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
4.71	IUPAC digitized pKa	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
4.85	IUPAC digitized pKa	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
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
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
9.57	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
9.02	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
9.52	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
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
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
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
7.28	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
6.68	IUPAC digitized pKa	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
7.72	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
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
7.63	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
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
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
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
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
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
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
8.15	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
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
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
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
8.3	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
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
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
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
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
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
8.6	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
9.79	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
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
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
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
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
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
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
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
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
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
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
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
8.07	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
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
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
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
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
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
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
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
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
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
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
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
8.34	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
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
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
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
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
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
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
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
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
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
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
3.39	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
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
3.15	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
3.38	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
3.22	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
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
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
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
2.087	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
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
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
1.97	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
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
3.29	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
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
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
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
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
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
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
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
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
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
9.71	IUPAC digitized pKa	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
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
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
10.3	IUPAC digitized pKa	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
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
5.75	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
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
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
3.8	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
3.66	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
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
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
3.89	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
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
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
10.151	IUPAC digitized pKa	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
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
4.02	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
4.02	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
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
9.06	IUPAC digitized pKa	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
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
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
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
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
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
3.5206	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
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
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
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
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
2.28	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
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
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
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
3.245	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
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
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
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
2.63	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
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
8.48	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
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
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
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
6.56	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
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
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
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
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
8.54	IUPAC digitized pKa	1	0	CCOC(=O)CC[NH+](C)C	CCOC(=O)CCN(C)C	mol5348	CCOC(=O)CCN(C)C
8.22	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
2.27	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
2.98	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
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
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
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
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
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
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
3.19	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
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
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
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
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
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
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
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
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
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
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
3.1574	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
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
7.95	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
3.23	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
2.36	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
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
3.28	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
3.13	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
3.19	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
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
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
7.73	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
7.75	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
7.91	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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
2.23	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
2.12	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
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
7.06	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
7.06	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
7.0	IUPAC digitized pKa	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
1.14	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
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
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
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
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
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
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
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
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
2.296	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
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
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
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
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
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
2.12	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
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
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
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
7.33	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
7.31	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
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
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
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
4.14	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
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
5.0	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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
2.4	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
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
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
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
13.4	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
13.8	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
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
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	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
8.7	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
8.7	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
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
7.71	IUPAC digitized pKa	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
7.21	IUPAC digitized pKa	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
7.99	IUPAC digitized pKa	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
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
9.07	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
9.65	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
9.1	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
7.87	IUPAC digitized pKa	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
8.85	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
8.7	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
6.56	IUPAC digitized pKa	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
-1.0	IUPAC digitized pKa	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
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
9.72	IUPAC digitized pKa	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
8.27	IUPAC digitized pKa	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
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
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
8.79	IUPAC digitized pKa	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
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
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]
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
8.32	IUPAC digitized pKa	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
8.12	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
8.2	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
8.0	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
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
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
8.96	IUPAC digitized pKa	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
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
9.6	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
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
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
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
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
8.2	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
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
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
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
9.15	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
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
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
6.0	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
9.4	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
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
9.4	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
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
9.36	IUPAC digitized pKa	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
8.9	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
8.7	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
8.9	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
8.9	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
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
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
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
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
9.4	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
9.5	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
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
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
9.1	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
9.2	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
9.6	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
9.0	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
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
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
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
9.1	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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
6.2	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
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
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
6.3	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
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
5.6	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
9.1	IUPAC digitized pKa	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
10.04	IUPAC digitized pKa	1	0	[NH3+]C1CCC1	NC1CCC1	mol5953	NC1CCC1
10.65	IUPAC digitized pKa	1	0	[NH3+]C1CCCC1	NC1CCCC1	mol1881	NC1CCCC1
10.41	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
10.36	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
10.3	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
10.4	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
10.71	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
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
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
2.2	IUPAC digitized pKa	1	0	CCOc1ccc(NC(C)=[OH+])cc1	CCOc1ccc(NC(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
3.69	IUPAC digitized pKa	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
3.83	IUPAC digitized pKa	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
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
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
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
4.68	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
-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
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
5.2	IUPAC digitized pKa	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
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
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
-1.48	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-]
5.44	IUPAC digitized pKa	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
-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-]
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
2.56	IUPAC digitized pKa	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
-0.94	IUPAC digitized pKa	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1Cl	Nc1ccc([N+](=O)[O-])cc1Cl	mol1657	Nc1ccc([N+](=O)[O-])cc1Cl
0.64	IUPAC digitized pKa	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
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-]
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
0.422	IUPAC digitized pKa	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
2.579	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
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
7.03	IUPAC digitized pKa	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
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
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
-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-]
-5.0	IUPAC digitized pKa	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
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
1.36	IUPAC digitized pKa	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
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
-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-]
2.45	IUPAC digitized pKa	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
3.02	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
4.85	IUPAC digitized pKa	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
3.89	IUPAC digitized pKa	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
2.49	IUPAC digitized pKa	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-]
-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
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-]
-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-]
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-]
0.55	IUPAC digitized pKa	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
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
-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
-0.71	IUPAC digitized pKa	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
-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-]
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
3.78	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
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
2.17	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
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
3.98	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
3.39	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
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
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
5.47	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
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
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
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
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
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
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
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
9.58	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
9.42	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
9.8	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
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
8.917	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
8.885	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
8.688	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
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
8.875	IUPAC digitized pKa	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
9.083	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
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
8.866	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
8.699	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
8.912	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
8.705	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
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
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
9.4	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
9.673	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
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
8.289	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
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
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
9.257	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
9.41	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
9.09	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
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
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
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
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
9.13	IUPAC digitized pKa	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
9.18	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
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
8.52	IUPAC digitized pKa	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
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
8.14	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
9.3	IUPAC digitized pKa	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
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
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
8.5	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
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
4.24	IUPAC digitized pKa	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
9.4	IUPAC digitized pKa	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
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
4.27	IUPAC digitized pKa	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
4.37	IUPAC digitized pKa	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
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
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
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
2.97	IUPAC digitized pKa	1	0	CS(=O)(=O)c1ccc2c([NH3+])cccc2c1	CS(=O)(=O)c1ccc2c(N)cccc2c1	mol6287	CS(=O)(=O)c1ccc2c(N)cccc2c1
2.71	IUPAC digitized pKa	1	0	CS(=O)(=O)c1ccc2cccc([NH3+])c2c1	CS(=O)(=O)c1ccc2cccc(N)c2c1	mol6288	CS(=O)(=O)c1ccc2cccc(N)c2c1
2.06	IUPAC digitized pKa	1	0	CS(=O)(=O)c1cccc2cccc([NH3+])c12	CS(=O)(=O)c1cccc2cccc(N)c12	mol6289	CS(=O)(=O)c1cccc2cccc(N)c12
-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
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
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
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
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
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
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
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
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
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
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
10.75	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
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
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
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
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
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
2.6	IUPAC digitized pKa	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
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
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
2.75	IUPAC digitized pKa	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
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
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
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
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
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
-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
9.22	IUPAC digitized pKa	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
4.64	IUPAC digitized pKa	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
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
7.05	IUPAC digitized pKa	1	0	COc1cc(N)cc[nH+]1,COc1cc([NH3+])ccn1	COc1cc(N)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
4.78	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
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
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
3.03	IUPAC digitized pKa	1	0	CSc1ccc(N)c[nH+]1,CSc1ccc([NH3+])cn1	CSc1ccc(N)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-]
2.78	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
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-]
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
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
1.14	IUPAC digitized pKa	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
1.18	IUPAC digitized pKa	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
-2.6	IUPAC digitized pKa	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
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
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
-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
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
0.82	IUPAC digitized pKa	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
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
2.17	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
2.16	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
2.63	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
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
1.7	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
1.72	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
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
1.3	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
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
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
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
2.98	IUPAC digitized pKa	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
6.45	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
8.74	IUPAC digitized pKa	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
8.18	IUPAC digitized pKa	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
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
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
8.16	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-]
2.28	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-]
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
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
11.06	IUPAC digitized pKa	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
5.31	IUPAC digitized pKa	1	0	OCCc1cccc[nH+]1	OCCc1ccccn1	mol6496	OCCc1ccccn1
5.6	IUPAC digitized pKa	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
6.1	IUPAC digitized pKa	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
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
4.9	IUPAC digitized pKa	1	0	OCc1ccc[nH+]c1	OCc1cccnc1	mol6503	OCc1cccnc1
4.95	IUPAC digitized pKa	1	0	OCc1ccc[nH+]c1	OCc1cccnc1	mol6503	OCc1cccnc1
5.33	IUPAC digitized pKa	1	0	OCc1cc[nH+]cc1	OCc1ccncc1	mol6504	OCc1ccncc1
5.45	IUPAC digitized pKa	1	0	OCc1cc[nH+]cc1	OCc1ccncc1	mol6504	OCc1ccncc1
5.43	IUPAC digitized pKa	1	0	Cc1cccc(CO)[nH+]1	Cc1cccc(CO)n1	mol6505	Cc1cccc(CO)n1
5.61	IUPAC digitized pKa	1	0	OCCCc1cccc[nH+]1	OCCCc1ccccn1	mol6506	OCCCc1ccccn1
5.47	IUPAC digitized pKa	1	0	OCCCc1ccc[nH+]c1	OCCCc1cccnc1	mol6507	OCCCc1cccnc1
5.84	IUPAC digitized pKa	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
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
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
2.55	IUPAC digitized pKa	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
2.64	IUPAC digitized pKa	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
2.63	IUPAC digitized pKa	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-]
2.74	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
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-]
-0.16	IUPAC digitized pKa	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
-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
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
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
4.77	IUPAC digitized pKa	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
6.05	IUPAC digitized pKa	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
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
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
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
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
3.88	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
3.88	IUPAC digitized pKa	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
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
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
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
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
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
-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
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
-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-]
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
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
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
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
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
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
-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
9.08	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
-0.43	IUPAC digitized pKa	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
-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
4.83	IUPAC digitized pKa	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
4.8	IUPAC digitized pKa	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
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
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
2.22	IUPAC digitized pKa	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
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
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
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
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
1.08	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
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
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
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
0.62	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
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
2.13	IUPAC digitized pKa	1	0	c1ccc(-c2cc[nH][nH+]2)cc1	c1ccc(-c2cc[nH]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
3.8	IUPAC digitized pKa	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
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
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
-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
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
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
-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
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
1.84	IUPAC digitized pKa	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
-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
-1.06	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
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
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
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
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
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
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
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
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
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
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
4.13	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
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
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
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
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
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
2.8	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
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
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
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
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
7.36	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
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-]
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
4.54	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
4.91	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
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
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
4.79	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
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
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
3.84	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
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
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
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
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
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-]
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
-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
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
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
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
4.22	IUPAC digitized pKa	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
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
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
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
6.07	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
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
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
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
5.97	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
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
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
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
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
4.89	IUPAC digitized pKa	1	0	CSc1nccc(N)[nH+]1,CSc1nccc([NH3+])n1,CSc1nc(N)cc[nH+]1	CSc1nccc(N)n1	mol7106	CSc1nccc(N)n1
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
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
2.3	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
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
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
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
-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-]
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
6.1	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
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
-0.42	IUPAC digitized pKa	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
7.2	IUPAC digitized pKa	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
-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
-0.77	IUPAC digitized pKa	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
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
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
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
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
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
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
9.29	IUPAC digitized pKa	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
3.7	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
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
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
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
-0.34	IUPAC digitized pKa	1	0	CCCc1c(C)nc(Cl)[nH+]c1C	CCCc1c(C)nc(Cl)nc1C	mol7229	CCCc1c(C)nc(Cl)nc1C
-0.91	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
7.79	IUPAC digitized pKa	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
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
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
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
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
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
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
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
6.7	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
6.79	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
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
7.35	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
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
5.02	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
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
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
7.15	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
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
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
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
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
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
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
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
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
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
5.94	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
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
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
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
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
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
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
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
6.7	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
6.79	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
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
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
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
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
-0.51	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
-0.12	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
4.11	IUPAC digitized pKa	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
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
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
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
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
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
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
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
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
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-]
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
5.71	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
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
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
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
2.6	IUPAC digitized pKa	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
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
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
9.75	IUPAC digitized pKa	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
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-]
2.58	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-]
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
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
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
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
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
-1.16	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
-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
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
9.12	IUPAC digitized pKa	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
8.17	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
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
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
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
4.03	IUPAC digitized pKa	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
7.51	IUPAC digitized pKa	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
-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
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
3.57	IUPAC digitized pKa	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
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
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-]
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
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
5.15	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
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
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
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
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
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
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
5.301	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
3.115	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
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
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
6.07	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
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
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
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
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
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
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
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
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
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
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
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
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
-0.23	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
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
-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
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
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
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
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
3.2	IUPAC digitized pKa	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
3.4	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
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
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
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
3.32	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
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
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
7.58	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
4.54	IUPAC digitized pKa	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
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
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
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
5.5	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
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
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
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
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
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
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
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
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
2.3	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
2.28	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
2.07	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
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
2.25	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
4.08	IUPAC digitized pKa	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
4.92	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
-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
5.18	IUPAC digitized pKa	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
5.13	IUPAC digitized pKa	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
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
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
4.72	IUPAC digitized pKa	1	0	COc1ccc2nc(N)[nH+]cc2c1,COc1ccc2nc([NH3+])ncc2c1,COc1ccc2[nH+]c(N)ncc2c1	COc1ccc2nc(N)ncc2c1	mol7838	COc1ccc2nc(N)ncc2c1
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
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
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
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
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
0.53	IUPAC digitized pKa	1	0	NC(=O)c1ncc2ccccc2[nH+]1,NC(=O)c1nc2ccccc2c[nH+]1	NC(=O)c1ncc2ccccc2n1	mol7846	NC(=O)c1ncc2ccccc2n1
0.5	IUPAC digitized pKa	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
1.57	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
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
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
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
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
-0.87	IUPAC digitized pKa	1	0	ClC(Cl)c1ncc2ccccc2[nH+]1,ClC(Cl)c1nc2ccccc2c[nH+]1	ClC(Cl)c1ncc2ccccc2n1	mol7869	ClC(Cl)c1ncc2ccccc2n1
0.11	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
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
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
2.77	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
9.16	IUPAC digitized pKa	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
2.32	IUPAC digitized pKa	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
2.81	IUPAC digitized pKa	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
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
2.26	IUPAC digitized pKa	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
2.49	IUPAC digitized pKa	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
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
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
-1.66	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
5.78	IUPAC digitized pKa	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
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
6.11	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
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
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
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
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
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
6.98	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
6.56	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
3.13	IUPAC digitized pKa	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
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
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
2.82	IUPAC digitized pKa	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
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
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
8.31	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
8.83	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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
2.22	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
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
3.22	IUPAC digitized pKa	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
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
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
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
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
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
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
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
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
2.79	IUPAC digitized pKa	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
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
5.4	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
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
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
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
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
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
2.46	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
2.61	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
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
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
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
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
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
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
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
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
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
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
9.61	IUPAC digitized pKa	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
10.24	IUPAC digitized pKa	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
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
4.51	IUPAC digitized pKa	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
7.1	IUPAC digitized pKa	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
5.26	IUPAC digitized pKa	1	0	COc1cccc2cc3ccccc3[nH+]c12	COc1cccc2cc3ccccc3nc12	mol8378	COc1cccc2cc3ccccc3nc12
5.74	IUPAC digitized pKa	1	0	Cc1ccc2[nH+]c3ccccc3cc2c1	Cc1ccc2nc3ccccc3cc2c1	mol8379	Cc1ccc2nc3ccccc3cc2c1
5.6	IUPAC digitized pKa	1	0	Cc1cccc2cc3ccccc3[nH+]c12	Cc1cccc2cc3ccccc3nc12	mol8380	Cc1cccc2cc3ccccc3nc12
10.43	IUPAC digitized pKa	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
10.2	IUPAC digitized pKa	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
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
7.49	IUPAC digitized pKa	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
4.96	IUPAC digitized pKa	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
4.76	IUPAC digitized pKa	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
4.6	IUPAC digitized pKa	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
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
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
9.2	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
9.5	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
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
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
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
6.87	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
9.76	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
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
6.85	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
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
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
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
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
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
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
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
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
2.488	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
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
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
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
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
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
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
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
2.4	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
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
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
3.4361	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
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
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
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
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
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
3.83	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
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
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
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
8.95	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
8.01	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
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
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
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
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
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
7.63	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
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
2.84	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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
-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
-1.88	IUPAC digitized pKa	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
1.5	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
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
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
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
5.14	IUPAC digitized pKa	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
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
4.62	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
4.54	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
5.05	IUPAC digitized pKa	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
4.3	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
4.62	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
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
3.54	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
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
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
2.9	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
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
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
5.1	IUPAC digitized pKa	1	0	[NH3+]Nc1ccc(Cl)cc1,N[NH2+]c1ccc(Cl)cc1	NNc1ccc(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
4.43	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
4.64	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
5.91	IUPAC digitized pKa	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
4.25	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
4.65	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
4.3	IUPAC digitized pKa	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
4.8	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
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
5.97	IUPAC digitized pKa	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
4.91	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
4.45	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
4.15	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
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
5.59	IUPAC digitized pKa	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
7.12	IUPAC digitized pKa	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
4.9	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
5.3	IUPAC digitized pKa	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
5.42	IUPAC digitized pKa	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
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
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
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-]
4.98	IUPAC digitized pKa	1	0	CN([NH3+])c1ccccc1,C[NH+](N)c1ccccc1	CN(N)c1ccccc1	mol8865	CN(N)c1ccccc1
5.32	IUPAC digitized pKa	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
5.32	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
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
5.29	IUPAC digitized pKa	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
5.3	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
5.06	IUPAC digitized pKa	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-]
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
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
5.36	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
6.8	IUPAC digitized pKa	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
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
2.43	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
2.61	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
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
5.38	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
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
7.1	IUPAC digitized pKa	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
11.5	IUPAC digitized pKa	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-]
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-]
8.65	IUPAC digitized pKa	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
1.65	IUPAC digitized pKa	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
1.87	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
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
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
1.88	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
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
2.74	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
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
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-]
3.6	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-]
3.19	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-]
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
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
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
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
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
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
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
1.244	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
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
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
8.2	IUPAC digitized pKa	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
15.4	IUPAC digitized pKa	0	-1	OCCO	[O-]CCO	mol8933	OCCO
15.1	IUPAC digitized pKa	0	-1	OCCO	[O-]CCO	mol8933	OCCO
11.8	IUPAC digitized pKa	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
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
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
0.72	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
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
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
1.48	IUPAC digitized pKa	0	-1	O=C(O)C(Br)Br	O=C([O-])C(Br)Br	mol1759	O=C(O)C(Br)Br
1.13	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
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
12.37	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
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
2.92	IUPAC digitized pKa	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
2.72	IUPAC digitized pKa	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-]
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-]
12.89	IUPAC digitized pKa	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
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
5.8	IUPAC digitized pKa	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
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
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-]
7.4	IUPAC digitized pKa	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-]
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
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-]
4.2	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
10.9	IUPAC digitized pKa	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
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
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
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
2.89	IUPAC digitized pKa	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
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
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
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
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
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
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
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
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
2.45	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
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
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
6.15	IUPAC digitized pKa	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
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
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
2.847	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
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
15.5	IUPAC digitized pKa	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
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
8.1	IUPAC digitized pKa	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
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
10.0	IUPAC digitized pKa	0	-1	C=CCS	C=CC[S-]	mol472	C=CCS
16.1	IUPAC digitized pKa	0	-1	CCCO	CCC[O-]	mol8989	CCCO
17.1	IUPAC digitized pKa	0	-1	CC(C)O	CC(C)[O-]	mol5684	CC(C)O
14.8	IUPAC digitized pKa	0	-1	COCCO	COCC[O-]	mol1999	COCCO
14.9	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	IUPAC digitized pKa	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
14.4	IUPAC digitized pKa	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
1.855	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
-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
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
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
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
3.45	IUPAC digitized pKa	0	-1	O=C(O)/C=C\Cl	O=C([O-])/C=C\Cl	mol9004	O=C(O)/C=C\Cl
3.71	IUPAC digitized pKa	0	-1	O=C(O)/C=C/Br	O=C([O-])/C=C/Br	mol9005	O=C(O)/C=C/Br
3.32	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
3.42	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
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
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
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
0.54	IUPAC digitized pKa	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
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
16.1	IUPAC digitized pKa	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
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
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
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
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
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-]
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
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
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-]
3.41	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
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
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
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
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
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-]
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-]
4.74	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
9.5	IUPAC digitized pKa	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
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
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
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
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
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
7.9	IUPAC digitized pKa	1	0	[NH3+]CCC(=O)NO	NCCC(=O)NO,[NH3+]CCC(=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
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
8.74	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
2.25	IUPAC digitized pKa	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
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
1.88	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
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
6.0	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
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
2.6	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
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
6.33	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
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
2.06	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
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
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
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
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
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
3.69	IUPAC digitized pKa	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
3.32	IUPAC digitized pKa	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
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
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
17.51	IUPAC digitized pKa	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
4.7	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
4.37	IUPAC digitized pKa	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
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
3.459	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
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
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
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
4.64	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
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
3.81	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
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
8.2	IUPAC digitized pKa	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
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
17.6	IUPAC digitized pKa	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
15.1	IUPAC digitized pKa	-1	-2	[O-]CCCCO	[O-]CCCC[O-]	mol9138	OCCCCO
12.8	IUPAC digitized pKa	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
11.22	IUPAC digitized pKa	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
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
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
5.4	IUPAC digitized pKa	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
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
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
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
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
3.91	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
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
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
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
3.74	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
3.77	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
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-]
3.05	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-]
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
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
-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
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
3.23	IUPAC digitized pKa	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
3.15	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
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
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
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
2.21	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-]
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-]
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-]
14.7	IUPAC digitized pKa	0	-1	O=C1CCCN1	O=C1CCC[N-]1	mol9206	O=C1CCCN1
8.37	IUPAC digitized pKa	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
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
9.07	IUPAC digitized pKa	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
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-]
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
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
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
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
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
10.03	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
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-]
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-]
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
9.5	IUPAC digitized pKa	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
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
3.93	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	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
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
2.11	IUPAC digitized pKa	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
3.1	IUPAC digitized pKa	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
4.76	IUPAC digitized pKa	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
1.39	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
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
0.98	IUPAC digitized pKa	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
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
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
8.25	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
8.0	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
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
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
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
6.89	IUPAC digitized pKa	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
8.75	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
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
9.92	IUPAC digitized pKa	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
2.02	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
2.03	IUPAC digitized pKa	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
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
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
3.59	IUPAC digitized pKa	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
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
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
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
3.8	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
3.75	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
5.02	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
5.0	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
4.7	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
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
4.6	IUPAC digitized pKa	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
3.88	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
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
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
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
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
4.763	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
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
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
3.59	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
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
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
3.6	IUPAC digitized pKa	0	-1	O=C(O)c1ccc[se]1	O=C([O-])c1ccc[se]1	mol9344	O=C(O)c1ccc[se]1
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
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
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
-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
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
8.62	IUPAC digitized pKa	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
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
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
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
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
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
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
9.9	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
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
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
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
7.0	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
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
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
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
3.37	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
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-]
3.98	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
9.38	IUPAC digitized pKa	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
4.05	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
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
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
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
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
3.729	IUPAC digitized pKa	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
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-]
5.45	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-]
5.04	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
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
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
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
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
3.3	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
3.3	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
3.14	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
2.68	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
2.74	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
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
4.79	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
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
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
2.87	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
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
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
3.71	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
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
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
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
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
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
2.13	IUPAC digitized pKa	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
1.94	IUPAC digitized pKa	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
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
9.34	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
9.2	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
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
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
2.67	IUPAC digitized pKa	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
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
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
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
8.36	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
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
2.13	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
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
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
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
5.83	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
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
4.59	IUPAC digitized pKa	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
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
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
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
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
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
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
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
3.287	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
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
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
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
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
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
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
4.8	IUPAC digitized pKa	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
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
4.36	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
4.35	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
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
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
3.0	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
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
3.08	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
3.26	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
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
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
4.742	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
4.752	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
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
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
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
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
13.0	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
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
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
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
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
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
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
6.23	IUPAC digitized pKa	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
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
0.06	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
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
7.892	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
7.508	IUPAC digitized pKa	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
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
8.185	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
7.79	IUPAC digitized pKa	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
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
8.103	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
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
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
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
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
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
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-]
4.073	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
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
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
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-]
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
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-]
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
6.81	IUPAC digitized pKa	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
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
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
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
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
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
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
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
9.327	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
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
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
9.91	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
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
6.361	IUPAC digitized pKa	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
8.91	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
8.7	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
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
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
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
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
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
0.1	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-]
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
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
6.78	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
6.37	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
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
5.78	IUPAC digitized pKa	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
6.02	IUPAC digitized pKa	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
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
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
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
8.09	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
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
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
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
3.89	IUPAC digitized pKa	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
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
3.7	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
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
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
8.26	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
8.39	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
12.55	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
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
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
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
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
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
4.88	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
5.35	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
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
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
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
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
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
4.11	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
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
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-]
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
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
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
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
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
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
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
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
3.4	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
3.88	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
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-]
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
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
2.16	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
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
3.739	IUPAC digitized pKa	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
5.05	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
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-]
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
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
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
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
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
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
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
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
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
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
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
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
3.26	IUPAC digitized pKa	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
1.59	IUPAC digitized pKa	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
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
6.21	IUPAC digitized pKa	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
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
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
3.324	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
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
2.96	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
2.11	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
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
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
5.483	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
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
6.458	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
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
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
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
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
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
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
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
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
1.86	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
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
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
9.14	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
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
5.6	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
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
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
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
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
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
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
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
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
4.95	IUPAC digitized pKa	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
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
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
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
1.9	IUPAC digitized pKa	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
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
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
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
4.67	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
4.04	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
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
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
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
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
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
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
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
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
4.039	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
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
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
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
10.098	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
10.276	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
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
9.67	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
9.61	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
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
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
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
9.73	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
9.9	IUPAC digitized pKa	0	-1	COc1ccccc1O	COc1ccccc1[O-]	mol9971	COc1ccccc1O
9.85	IUPAC digitized pKa	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
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
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
4.03	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
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
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
6.82	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
9.43	IUPAC digitized pKa	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
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
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
2.6	IUPAC digitized pKa	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
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
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
4.14	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
4.06	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
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
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
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
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
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
4.0	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
4.69	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
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
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
12.9	IUPAC digitized pKa	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
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
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
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
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
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
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
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
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
2.27	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
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
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
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
2.68	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
2.466	IUPAC digitized pKa	0	-1	O=C(O)c1cc(Cl)ccc1Cl	O=C([O-])c1cc(Cl)ccc1Cl	mol10034	O=C(O)c1cc(Cl)ccc1Cl
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
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
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
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
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
4.1	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-]
5.93	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
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
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
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
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
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
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
6.86	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
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
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
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
8.675	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
8.9	IUPAC digitized pKa	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
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
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
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
6.6	IUPAC digitized pKa	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
6.61	IUPAC digitized pKa	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
7.18	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
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
3.988	IUPAC digitized pKa	0	-1	O=C(O)c1ccc(Cl)cc1	O=C([O-])c1ccc(Cl)cc1	mol5605	O=C(O)c1ccc(Cl)cc1
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
3.963	IUPAC digitized pKa	0	-1	O=C(O)c1ccc(Br)cc1	O=C([O-])c1ccc(Br)cc1	mol872	O=C(O)c1ccc(Br)cc1
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
5.72	IUPAC digitized pKa	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
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
3.862	IUPAC digitized pKa	0	-1	O=C(O)c1cccc(F)c1	O=C([O-])c1cccc(F)c1	mol5612	O=C(O)c1cccc(F)c1
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
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
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
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
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
7.64	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
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
2.669	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
2.52	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
2.75	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
2.619	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
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
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-]
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
3.426	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
3.21	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
2.23	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
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
2.24	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-]
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
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-]
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-]
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
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
8.65	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
10.85	IUPAC digitized pKa	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
8.09	IUPAC digitized pKa	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
5.9	IUPAC digitized pKa	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
6.82	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
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
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
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
5.62	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
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
3.49	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
4.231	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
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
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
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
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
9.549	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
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
8.89	IUPAC digitized pKa	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
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
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
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
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
7.597	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
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-]
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
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
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
6.1	IUPAC digitized pKa	0	-1	COc1cc(O)ccc1[N+](=O)[O-]	COc1cc([O-])ccc1[N+](=O)[O-]	mol10164	COc1cc(O)ccc1[N+](=O)[O-]
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
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
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-]
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
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
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
0.88	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
12.8	IUPAC digitized pKa	0	-1	NC(=S)c1ccccc1	[NH-]C(=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
6.775	IUPAC digitized pKa	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	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
9.11	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
9.42	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
9.2	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
6.14	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
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
1.45	IUPAC digitized pKa	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
8.28	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
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
-1.34	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
9.06	IUPAC digitized pKa	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
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
8.6	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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
1.66	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
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
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
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
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
8.57	IUPAC digitized pKa	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-]
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
8.63	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
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
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
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
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
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
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
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
9.45	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
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
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
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
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
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
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
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
3.47	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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
3.77	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
3.73	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
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
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
3.2	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
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
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
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
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
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
4.373	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
7.92	IUPAC digitized pKa	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
7.32	IUPAC digitized pKa	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
3.11	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
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
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
3.4	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
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
3.32	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
3.9	IUPAC digitized pKa	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
4.496	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
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
7.75	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
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
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
3.31	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
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
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
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
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
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
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
10.2	IUPAC digitized pKa	0	-1	CCc1ccccc1O	CCc1ccccc1[O-]	mol1855	CCc1ccccc1O
10.27	IUPAC digitized pKa	0	-1	CCc1ccccc1O	CCc1ccccc1[O-]	mol1855	CCc1ccccc1O
10.069	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
10.18	IUPAC digitized pKa	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
10.595	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
10.41	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
10.65	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
10.36	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
10.19	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
15.1	IUPAC digitized pKa	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
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
10.13	IUPAC digitized pKa	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
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
9.93	IUPAC digitized pKa	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
9.38	IUPAC digitized pKa	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
10.43	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
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
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
9.345	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
9.97	IUPAC digitized pKa	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
4.34	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
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
3.89	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
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
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
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
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
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
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
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
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
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
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
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
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
4.66	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
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
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
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
4.28	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
4.32	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
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
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
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
2.0	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
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
2.35	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
2.6	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
2.833	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
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
2.27	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
2.5	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
2.11	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
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
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
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
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
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
5.35	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
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
2.94	IUPAC digitized pKa	0	-1	O=C(O)COc1cc(Cl)ccc1Cl	O=C([O-])COc1cc(Cl)ccc1Cl	mol10501	O=C(O)COc1cc(Cl)ccc1Cl
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
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
2.88	IUPAC digitized pKa	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
3.35	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
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
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
4.177	IUPAC digitized pKa	0	-1	O=C(O)Cc1ccc(Cl)cc1	O=C([O-])Cc1ccc(Cl)cc1	mol1236	O=C(O)Cc1ccc(Cl)cc1
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
6.3	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
6.6	IUPAC digitized pKa	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
4.218	IUPAC digitized pKa	0	-1	O=C(O)Cc1ccc(F)cc1	O=C([O-])Cc1ccc(F)cc1	mol1873	O=C(O)Cc1ccc(F)cc1
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
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
2.96	IUPAC digitized pKa	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
3.009	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
3.31	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
3.15	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
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
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
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
3.32	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
3.06	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
3.14	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
3.3	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
3.19	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
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
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
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
2.81	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
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
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
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
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-]
1.0	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-]
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
8.88	IUPAC digitized pKa	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
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
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
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
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
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
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
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
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
2.37	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
11.35	IUPAC digitized pKa	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
9.81	IUPAC digitized pKa	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
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
8.1	IUPAC digitized pKa	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
9.05	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
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
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
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
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
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
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
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
1.89	IUPAC digitized pKa	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
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
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
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
7.3	IUPAC digitized pKa	1	0	C[S+](C)c1ccc(O)cc1	C[S+](C)c1ccc([O-])cc1	mol10676	C[S+](C)c1ccc(O)cc1
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
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
6.0	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
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
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
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
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
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
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
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
6.047	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
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-]
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
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
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
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
6.32	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
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
3.23	IUPAC digitized pKa	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
3.33	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
3.57	IUPAC digitized pKa	0	-1	O=C(O)C[Se]c1ccccc1Cl	O=C([O-])C[Se]c1ccccc1Cl	mol10742	O=C(O)C[Se]c1ccccc1Cl
3.64	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
3.68	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
3.53	IUPAC digitized pKa	0	-1	O=C(O)CSc1cccc(Br)c1	O=C([O-])CSc1cccc(Br)c1	mol10745	O=C(O)CSc1cccc(Br)c1
3.33	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
3.58	IUPAC digitized pKa	0	-1	O=C(O)C[Se]c1ccccc1Br	O=C([O-])C[Se]c1ccccc1Br	mol10747	O=C(O)C[Se]c1ccccc1Br
3.7	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
3.513	IUPAC digitized pKa	0	-1	O=C(O)CSc1cccc(F)c1	O=C([O-])CSc1cccc(F)c1	mol10749	O=C(O)CSc1cccc(F)c1
3.584	IUPAC digitized pKa	0	-1	O=C(O)CSc1ccc(F)cc1	O=C([O-])CSc1ccc(F)cc1	mol10750	O=C(O)CSc1ccc(F)cc1
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
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
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
2.657	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
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
2.653	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
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-]
3.4	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
3.09	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
3.42	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-]
3.55	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
3.43	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
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
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
2.523	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
2.519	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
2.432	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
2.479	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
2.362	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
2.33	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
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
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
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
7.1	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
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
6.58	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
8.1	IUPAC digitized pKa	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
8.4	IUPAC digitized pKa	1	0	Cc1ccc[n+](C)c1C=NO	Cc1ccc[n+](C)c1C=N[O-]	mol10799	Cc1ccc[n+](C)c1C=NO
8.1	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
8.6	IUPAC digitized pKa	1	0	COc1ccc[n+](C)c1C=NO	COc1ccc[n+](C)c1C=N[O-]	mol10803	COc1ccc[n+](C)c1C=NO
8.79	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
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
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
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
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
2.64	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
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
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
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
15.24	IUPAC digitized pKa	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
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
4.126	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
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
3.7	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
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
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
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
4.52	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
3.38	IUPAC digitized pKa	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
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
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
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
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
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
10.23	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
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
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
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
4.001	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
3.354	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
4.5	IUPAC digitized pKa	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
1.89	IUPAC digitized pKa	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
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
4.356	IUPAC digitized pKa	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
4.2	IUPAC digitized pKa	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
9.1	IUPAC digitized pKa	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
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
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
3.42	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
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
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
3.98	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
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
3.44	IUPAC digitized pKa	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
3.97	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
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
4.34	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
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
10.16	IUPAC digitized pKa	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
10.47	IUPAC digitized pKa	0	-1	CCCc1ccccc1O	CCCc1ccccc1[O-]	mol2234	CCCc1ccccc1O
10.58	IUPAC digitized pKa	0	-1	CCCc1ccccc1O	CCCc1ccccc1[O-]	mol2234	CCCc1ccccc1O
10.34	IUPAC digitized pKa	0	-1	CCCc1ccc(O)cc1	CCCc1ccc([O-])cc1	mol1949	CCCc1ccc(O)cc1
10.67	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
10.57	IUPAC digitized pKa	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
10.25	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
10.84	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
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
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
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
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
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
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
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
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
9.2	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
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
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
4.55	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
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
3.78	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
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
2.66	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
3.87	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
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
4.01	IUPAC digitized pKa	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
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
4.28	IUPAC digitized pKa	0	-1	O=C(O)/C=C/c1ccccc1F	O=C([O-])/C=C/c1ccccc1F	mol10952	O=C(O)/C=C/c1ccccc1F
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
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
3.94	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
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
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
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
3.28	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
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
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
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
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
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
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
4.58	IUPAC digitized pKa	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
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
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
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
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
3.41	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
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
4.54	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
4.35	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
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
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
3.38	IUPAC digitized pKa	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
3.689	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	IUPAC digitized pKa	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
3.52	IUPAC digitized pKa	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
3.78	IUPAC digitized pKa	0	-1	Cc1cccc([Se]CC(=O)O)c1	Cc1cccc([Se]CC(=O)[O-])c1	mol11015	Cc1cccc([Se]CC(=O)O)c1
3.83	IUPAC digitized pKa	0	-1	Cc1ccc([Se]CC(=O)O)cc1	Cc1ccc([Se]CC(=O)[O-])cc1	mol11016	Cc1ccc([Se]CC(=O)O)cc1
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
3.39	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
3.54	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
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
2.74	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
3.87	IUPAC digitized pKa	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
3.86	IUPAC digitized pKa	0	-1	COc1ccc([Se]CC(=O)O)cc1	COc1ccc([Se]CC(=O)[O-])cc1	mol11029	COc1ccc([Se]CC(=O)O)cc1
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
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
2.567	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
2.542	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
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
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
2.602	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
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
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
3.3	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
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
2.05	IUPAC digitized pKa	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
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
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
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
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
8.83	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
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
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
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
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
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
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
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
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
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
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-]
5.24	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
3.3	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
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
3.83	IUPAC digitized pKa	0	-1	CSc1ccc([Se]CC(=O)O)cc1	CSc1ccc([Se]CC(=O)[O-])cc1	mol11119	CSc1ccc([Se]CC(=O)O)cc1
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
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
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
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
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
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
0.93	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
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
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
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
1.6	IUPAC digitized pKa	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
5.74	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
9.25	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
-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
4.21	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
4.48	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
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
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
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
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
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
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
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
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
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
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
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
9.57	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
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
3.44	IUPAC digitized pKa	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
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
6.71	IUPAC digitized pKa	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
8.26	IUPAC digitized pKa	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
7.8	IUPAC digitized pKa	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
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
4.13	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
4.04	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
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
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
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
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
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
3.06	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
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
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
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
4.06	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
4.01	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
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
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
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
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
4.4	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
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
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
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
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
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
3.2	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
3.57	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
3.55	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
4.71	IUPAC digitized pKa	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
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
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
10.623	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
10.119	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
10.39	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
11.23	IUPAC digitized pKa	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
10.56	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
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
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
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
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
4.58	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
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
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
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
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
8.86	IUPAC digitized pKa	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
8.34	IUPAC digitized pKa	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
8.74	IUPAC digitized pKa	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
8.81	IUPAC digitized pKa	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
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
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
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
5.89	IUPAC digitized pKa	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
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
5.93	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1c(O)ccc2ccccc12	O=[N+]([O-])c1c([O-])ccc2ccccc12	mol11290	O=[N+]([O-])c1c(O)ccc2ccccc12
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
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
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
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
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
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
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
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
9.48	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
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
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
9.35	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
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
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
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
4.73	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
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
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
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
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
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-]
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
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
3.9	IUPAC digitized pKa	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
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-]
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
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
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
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
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
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
4.198	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
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
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
9.68	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
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
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
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
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
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
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
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
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
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
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
2.08	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-]
9.66	IUPAC digitized pKa	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
9.49	IUPAC digitized pKa	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
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
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
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
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
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
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
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
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
8.26	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
8.74	IUPAC digitized pKa	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
8.75	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)(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+]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,[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,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+]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+]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,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,[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)([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+]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+]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,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,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,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,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	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
6.79	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
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
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
5.5	IUPAC digitized pKa	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
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
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
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
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
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
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
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
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
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
3.93	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
3.58	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
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
4.36	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
4.382	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
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
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
4.88	IUPAC digitized pKa	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
16.0	IUPAC digitized pKa	0	-1	CN(C)Cc1c[nH]c2ccccc12	CN(C)Cc1c[n-]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
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
10.69	IUPAC digitized pKa	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
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
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
3.37	IUPAC digitized pKa	0	-1	O=C(O)c1ccc(Br)c2ccccc12	O=C([O-])c1ccc(Br)c2ccccc12	mol11542	O=C(O)c1ccc(Br)c2ccccc12
3.7	IUPAC digitized pKa	0	-1	O=C(O)c1ccc(F)c2ccccc12	O=C([O-])c1ccc(F)c2ccccc12	mol11543	O=C(O)c1ccc(F)c2ccccc12
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
2.8	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
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
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
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
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
1.46	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
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
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
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
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
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
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
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
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
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
-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
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
8.0	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
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
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
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
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
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
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
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
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
8.3	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
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
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
9.43	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
9.8	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
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
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
4.3	IUPAC digitized pKa	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
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
3.72	IUPAC digitized pKa	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
3.8	IUPAC digitized pKa	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
7.17	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
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
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
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
4.15	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
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
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
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
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
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
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
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
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	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
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
11.41	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
9.31	IUPAC digitized pKa	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
1.61	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
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
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
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
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
2.598	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
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
3.08	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
7.79	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
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
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
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
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
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
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
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
6.2	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
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
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
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
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
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
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
7.49	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
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
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
5.77	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
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
9.78	IUPAC digitized pKa	1	0	C[N+](C)(C)CCCc1ccccc1O	C[N+](C)(C)CCCc1ccccc1[O-]	mol796	C[N+](C)(C)CCCc1ccccc1O
9.64	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
9.8	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
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
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
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
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
7.54	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
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
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
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
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
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
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
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
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
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
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
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
8.54	IUPAC digitized pKa	-1	-2	O=C(N=Nc1ccccc1)[N-]Nc1ccccc1	""	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
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
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
1.45	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
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
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
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
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
6.33	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
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
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
8.46	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
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
8.66	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
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
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
9.25	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
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
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
9.49	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
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
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
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
3.02	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
3.93	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
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
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
11.7	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
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
6.3	IUPAC digitized pKa	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
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
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
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
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
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
7.9	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
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
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
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
2.1	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
2.0	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
2.58	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
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
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
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
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
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
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
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
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
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
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
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
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
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
7.55	IUPAC digitized pKa	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
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
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
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
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
2.02	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
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
7.03	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
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
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
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
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
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
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
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
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
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
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
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
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
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
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