pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.27	AttenGpKa training set	1	0	[NH4+]	N	mol16321	N
3.2	AttenGpKa training set	0	-1	F	""	mol21864	F
3.73	AttenGpKa training set	0	-1	N#CO	N#C[O-]	mol14355	N#CO
3.29	AttenGpKa training set	0	-1	O=NO	O=N[O-]	mol21869	O=NO
11.0	AttenGpKa training set	0	-1	ON=NO	[O-]N=NO	mol21872	ON=NO
7.05	AttenGpKa training set	1	0	ON=[NH+]O	ON=NO	mol21872	ON=NO
4.11	AttenGpKa training set	1	0	ON=[NH+]O	ON=NO	mol21872	ON=NO
-1.46	AttenGpKa training set	0	-1	""	O=[N+]([O-])[O-]	mol21873	O=[N+]([O-])O
1.07	AttenGpKa training set	0	-1	O=[PH2]O	O=[PH2][O-]	mol21875	O=[PH2]O
6.58	AttenGpKa training set	-1	-2	""	""	mol21880	OP(O)O
1.825	AttenGpKa training set	0	-1	OP(O)O	""	mol21880	OP(O)O
7.17	AttenGpKa training set	-1	-2	O=P([O-])(O)O	O=P([O-])([O-])O	mol21885	O=P(O)(O)O
12.32	AttenGpKa training set	-2	-3	O=P([O-])([O-])O	O=P([O-])([O-])[O-]	mol21885	O=P(O)(O)O
2.055	AttenGpKa training set	0	-1	O=P(O)(O)O	O=P([O-])(O)O	mol21885	O=P(O)(O)O
2.2	AttenGpKa training set	-1	-2	""	""	mol21890	O=P(O)(O)P(=O)(O)O
2.9	AttenGpKa training set	-1	-2	""	""	mol21890	O=P(O)(O)P(=O)(O)O
7.4	AttenGpKa training set	-2	-3	""	""	mol21890	O=P(O)(O)P(=O)(O)O
10.1	AttenGpKa training set	-3	-4	""	""	mol21890	O=P(O)(O)P(=O)(O)O
1.96	AttenGpKa training set	0	-1	O=P(O)(O)OP(=O)(O)O	O=P([O-])(O)OP(=O)(O)O	mol21893	O=P(O)(O)OP(=O)(O)O
6.54	AttenGpKa training set	-2	-3	O=P([O-])(O)OP(=O)([O-])O,O=P([O-])([O-])OP(=O)(O)O	O=P([O-])([O-])OP(=O)([O-])O	mol21893	O=P(O)(O)OP(=O)(O)O
8.44	AttenGpKa training set	-3	-4	O=P([O-])([O-])OP(=O)([O-])O	O=P([O-])([O-])OP(=O)([O-])[O-]	mol21893	O=P(O)(O)OP(=O)(O)O
0.85	AttenGpKa training set	0	-1	O=P(O)(O)OP(=O)(O)O	O=P([O-])(O)OP(=O)(O)O	mol21893	O=P(O)(O)OP(=O)(O)O
18.2	AttenGpKa training set	0	-1	C1=Cc2ccccc2C1	c1ccc2[cH-]ccc2c1	mol21916	C1=Cc2ccccc2C1
19.5	AttenGpKa training set	0	-1	C1=Cc2cccc3cccc(c23)C1	""	mol21943	C1=Cc2cccc3cccc(c23)C1
18.6	AttenGpKa training set	0	-1	C1=C(c2ccccc2)Cc2ccccc21	c1ccc(-c2cc3ccccc3[cH-]2)cc1	mol21971	C1=C(c2ccccc2)Cc2ccccc21
19.8	AttenGpKa training set	-1	-2	C1=C(c2cc3ccccc3[cH-]2)Cc2ccccc21	c1ccc2[cH-]c(-c3cc4ccccc4[cH-]3)cc2c1	mol22033	C1=C(C2=Cc3ccccc3C2)Cc2ccccc21
3.727	AttenGpKa training set	0	-1	O=CO	O=C[O-]	mol720	O=CO
4.774	AttenGpKa training set	0	-1	[2H]C([2H])([2H])C(=O)O	[2H]C([2H])([2H])C(=O)[O-]	mol22188	[2H]C([2H])([2H])C(=O)O
4.76	AttenGpKa training set	0	-1	CC(=O)O	CC(=O)[O-]	mol41	CC(=O)O
0.54	AttenGpKa training set	0	-1	O=C(O)F	O=C([O-])F	mol22189	O=C(O)F
1.89	AttenGpKa training set	0	-1	C#CC(=O)O	C#CC(=O)[O-]	mol8981	C#CC(=O)O
3.19	AttenGpKa training set	0	-1	O=CC(=O)O	O=CC(=O)[O-]	mol1772	O=CC(=O)O
4.88	AttenGpKa training set	0	-1	CCC(=O)O	CCC(=O)[O-]	mol2259	CCC(=O)O
3.2	AttenGpKa training set	0	-1	CC(=O)S	CC(=O)[S-]	mol8942	CC(=O)S
3.555	AttenGpKa training set	0	-1	CC(=O)S	CC(=O)[S-]	mol8942	CC(=O)S
3.865	AttenGpKa training set	0	-1	O=C(O)CO	O=C([O-])CO	mol2241	O=C(O)CO
14.37	AttenGpKa training set	-1	-2	O=C([O-])CO	O=C([O-])[CH-]O,O=C(O)[CH-][O-],O=C([O-])C[O-]	mol2241	O=C(O)CO
2.92	AttenGpKa training set	0	-1	COC(=O)O	COC(=O)[O-]	mol22190	COC(=O)O
2.72	AttenGpKa training set	0	-1	O=C(O)CF	O=C([O-])CF	mol1924	O=C(O)CF
2.65	AttenGpKa training set	0	-1	CC#CC(=O)O	CC#CC(=O)[O-]	mol1871	CC#CC(=O)O
3.32	AttenGpKa training set	0	-1	C#CCC(=O)O	C#CCC(=O)[O-]	mol9120	C#CCC(=O)O
3.68	AttenGpKa training set	0	-1	C=C=CC(=O)O	C=C=CC(=O)[O-]	mol9119	C=C=CC(=O)O
2.47	AttenGpKa training set	0	-1	N#CCC(=O)O	N#CCC(=O)[O-]	mol1876	N#CCC(=O)O
4.46	AttenGpKa training set	0	-1	C=C(C)C(=O)O	C=C(C)C(=O)[O-]	mol2559	C=C(C)C(=O)O
4.83	AttenGpKa training set	0	-1	O=C(O)C1CC1	O=C([O-])C1CC1	mol15829	O=C(O)C1CC1
4.35	AttenGpKa training set	0	-1	C=CCC(=O)O	C=CCC(=O)[O-]	mol9126	C=CCC(=O)O
4.425	AttenGpKa training set	0	-1	C/C=C\C(=O)O	C/C=C\C(=O)[O-]	mol9125	C/C=C\C(=O)O
3.91	AttenGpKa training set	0	-1	C=C(O)C(=O)O	C=C(O)C(=O)[O-]	mol22191	C=C(O)C(=O)O
2.446666667	AttenGpKa training set	0	-1	CC(=O)C(=O)O	CC(=O)C(=O)[O-]	mol1866	CC(=O)C(=O)O
17.0	AttenGpKa training set	-1	-2	CC(=O)C(=O)[O-]	[CH2-]C(=O)C(=O)[O-]	mol1866	CC(=O)C(=O)O
4.82	AttenGpKa training set	0	-1	CCCC(=O)O	CCCC(=O)[O-]	mol721	CCCC(=O)O
4.86	AttenGpKa training set	0	-1	CC(C)C(=O)O	CC(C)C(=O)[O-]	mol2017	CC(C)C(=O)O
1.84	AttenGpKa training set	0	-1	NC(=O)C(=O)O	NC(=O)C(=O)[O-]	mol22192	NC(=O)C(=O)O
3.02	AttenGpKa training set	0	-1	O=C([O-])/C=[NH+]/O,O=C(O)/C=N/O	O=C(O)/C=N/[O-],O=C([O-])/C=N/O	mol15903	O=C(O)/C=N/O
10.23	AttenGpKa training set	-1	-2	O=C(O)/C=N/[O-],O=C([O-])/C=N/O	O=C([O-])/C=N/[O-]	mol15903	O=C(O)/C=N/O
4.51	AttenGpKa training set	0	-1	O=C(O)CCO	O=C([O-])CCO	mol8988	O=C(O)CCO
3.55	AttenGpKa training set	0	-1	COCC(=O)O	COCC(=O)[O-]	mol1796	COCC(=O)O
3.86	AttenGpKa training set	0	-1	C[C@@H](O)C(=O)O	C[C@@H](O)C(=O)[O-]	mol8987	CC(O)C(=O)O
14.39	AttenGpKa training set	-1	-2	C[C@@H](O)C(=O)[O-]	C[C-]([O-])C(=O)O,C[C-](O)C(=O)[O-],C[C@@H]([O-])C(=O)[O-]	mol8987	CC(O)C(=O)O
4.67	AttenGpKa training set	0	-1	NOCC(=O)O,[NH3+]OCC(=O)[O-]	NOCC(=O)[O-]	mol8493	NOCC(=O)O
2.87	AttenGpKa training set	1	0	[NH3+]OCC(=O)O	NOCC(=O)O,[NH3+]OCC(=O)[O-]	mol8493	NOCC(=O)O
3.69	AttenGpKa training set	0	-1	O=C(O)CS	O=C(O)C[S-],O=C([O-])CS	mol1934	O=C(O)CS
10.46	AttenGpKa training set	-1	-2	O=C(O)C[S-],O=C([O-])CS	O=C([O-])C[S-]	mol1934	O=C(O)CS
3.13	AttenGpKa training set	0	-1	O=C(O)C(O)O	O=C([O-])C(O)O	mol22193	O=C(O)C(O)O
2.87	AttenGpKa training set	0	-1	O=C(O)CCl	O=C([O-])CCl	mol1925	O=C(O)CCl
1.34	AttenGpKa training set	0	-1	O=C(O)C(F)F	O=C([O-])C(F)F	mol1767	O=C(O)C(F)F
3.75	AttenGpKa training set	0	-1	C#C/C=C/C(=O)O	C#C/C=C/C(=O)[O-]	mol9302	C#C/C=C/C(=O)O
2.6	AttenGpKa training set	0	-1	CCC#CC(=O)O	CCC#CC(=O)[O-]	mol9307	CCC#CC(=O)O
3.59	AttenGpKa training set	0	-1	CC#CCC(=O)O	CC#CCC(=O)[O-]	mol9308	CC#CCC(=O)O
4.21	AttenGpKa training set	0	-1	C#CCCC(=O)O	C#CCCC(=O)[O-]	mol9309	C#CCCC(=O)O
3.99	AttenGpKa training set	0	-1	N#CCCC(=O)O	N#CCCC(=O)[O-]	mol15978	N#CCCC(=O)O
4.51	AttenGpKa training set	0	-1	C/C=C/CC(=O)O	C/C=C/CC(=O)[O-]	mol15935	C/C=C/CC(=O)O
4.74	AttenGpKa training set	0	-1	O=C(O)CC1CC1	O=C([O-])CC1CC1	mol22194	O=C(O)CC1CC1
4.99	AttenGpKa training set	0	-1	C/C=C(\C)C(=O)O	C/C=C(\C)C(=O)[O-]	mol22195	C/C=C(\C)C(=O)O
4.78	AttenGpKa training set	0	-1	O=C(O)C1CCC1	O=C([O-])C1CCC1	mol16004	O=C(O)C1CCC1
4.68	AttenGpKa training set	0	-1	C=CCCC(=O)O	C=CCCC(=O)[O-]	mol15936	C=CCCC(=O)O
4.98	AttenGpKa training set	0	-1	C[C@@H]1C[C@H]1C(=O)O	C[C@@H]1C[C@H]1C(=O)[O-]	mol9321	C[C@@H]1C[C@H]1C(=O)O
5.02	AttenGpKa training set	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
5.13	AttenGpKa training set	0	-1	CC(C)=CC(=O)O	CC(C)=CC(=O)[O-]	mol9319	CC(C)=CC(=O)O
4.245	AttenGpKa training set	0	-1	C/C=C(/C)C(=O)O	C/C=C(/C)C(=O)[O-]	mol2256	C/C=C(/C)C(=O)O
4.69	AttenGpKa training set	0	-1	CC/C=C/C(=O)O	CC/C=C/C(=O)[O-]	mol9323	CC/C=C/C(=O)O
3.03	AttenGpKa training set	0	-1	""	""	mol22196	[N-]=[N+]=NCC(=O)O
4.05	AttenGpKa training set	0	-1	C/C(O)=C/C(=O)O	C/C(O)=C/C(=O)[O-],C/C([O-])=C/C(=O)O	mol22197	C/C(O)=C/C(=O)O
13.18	AttenGpKa training set	-1	-2	C/C(O)=C/C(=O)[O-],C/C([O-])=C/C(=O)O	C/C([O-])=C/C(=O)[O-]	mol22197	C/C(O)=C/C(=O)O
3.6	AttenGpKa training set	0	-1	O=CCCC(=O)O	O=CCCC(=O)[O-]	mol22198	O=CCCC(=O)O
15.43	AttenGpKa training set	-1	-2	CC(=O)CC(=O)[O-]	[CH2-]C(=O)[CH-]C(=O)O,CC(=O)[CH-]C(=O)[O-],[CH2-]C(=O)CC(=O)[O-]	mol9128	CC(=O)CC(=O)O
3.58	AttenGpKa training set	0	-1	CC(=O)CC(=O)O	CC(=O)CC(=O)[O-]	mol9128	CC(=O)CC(=O)O
4.78	AttenGpKa training set	0	-1	CC(C)CC(=O)O	CC(C)CC(=O)[O-]	mol15937	CC(C)CC(=O)O
5.07	AttenGpKa training set	0	-1	[2H]C([2H])([2H])C(C(=O)O)(C([2H])([2H])[2H])C([2H])([2H])[2H]	[2H]C([2H])([2H])C(C(=O)[O-])(C([2H])([2H])[2H])C([2H])([2H])[2H]	mol22199	[2H]C([2H])([2H])C(C(=O)O)(C([2H])([2H])[2H])C([2H])([2H])[2H]
5.071	AttenGpKa training set	0	-1	CC(C)(C)C(=O)O	CC(C)(C)C(=O)[O-]	mol1379	CC(C)(C)C(=O)O
4.86	AttenGpKa training set	0	-1	CCCCC(=O)O	CCCCC(=O)[O-]	mol1882	CCCCC(=O)O
3.64	AttenGpKa training set	0	-1	NC(=O)CC(=O)O	NC(=O)CC(=O)[O-]	mol15997	NC(=O)CC(=O)O
3.33	AttenGpKa training set	0	-1	C/C(=[NH+]\O)C(=O)[O-],C/C(=N\O)C(=O)O	C/C(=N\O)C(=O)[O-],C/C(=N\[O-])C(=O)O	mol22200	C/C(=N\O)C(=O)O
11.61	AttenGpKa training set	-1	-2	C/C(=N\O)C(=O)[O-],C/C(=N\[O-])C(=O)O	C/C(=N\[O-])C(=O)[O-]	mol22200	C/C(=N\O)C(=O)O
4.0	AttenGpKa training set	0	-1	O=C(O)C/C=N/O,O=C([O-])C/C=[NH+]/O	O=C([O-])C/C=N/O,O=C(O)C/C=N/[O-]	mol22201	O=C(O)C/C=N/O
1.889	AttenGpKa training set	0	-1	O=C(O)C#CCl	O=C([O-])C#CCl	mol8995	O=C(O)C#CCl
4.72	AttenGpKa training set	0	-1	O=C(O)CCCO	O=C([O-])CCCO	mol2552	O=C(O)CCCO
3.65	AttenGpKa training set	0	-1	CC[C@@H](O)C(=O)O	CC[C@@H](O)C(=O)[O-]	mol9135	CCC(O)C(=O)O
3.885	AttenGpKa training set	0	-1	CC(C)(O)C(=O)O	CC(C)(O)C(=O)[O-]	mol1826	CC(C)(O)C(=O)O
3.65	AttenGpKa training set	0	-1	CCOCC(=O)O	CCOCC(=O)[O-]	mol2261	CCOCC(=O)O
4.46	AttenGpKa training set	0	-1	COCCC(=O)O	COCCC(=O)[O-]	mol22202	COCCC(=O)O
4.39	AttenGpKa training set	0	-1	C[C@@H](O)CC(=O)O	C[C@@H](O)CC(=O)[O-]	mol9136	CC(O)CC(=O)O
1.63	AttenGpKa training set	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	AttenGpKa training set	-1	-2	O=C([O-])C[N+](=O)[O-]	O=C([O-])[CH-][N+](=O)[O-]	mol1774	O=C(O)C[N+](=O)[O-]
3.72	AttenGpKa training set	0	-1	O=C(O)/C=C/Cl	O=C([O-])/C=C/Cl	mol1874	O=C(O)/C=C/Cl
3.385	AttenGpKa training set	0	-1	O=C(O)/C=C\Cl	O=C([O-])/C=C\Cl	mol9004	O=C(O)/C=C\Cl
10.45	AttenGpKa training set	-1	-2	C[C@@H](S)C(=O)[O-],C[C@@H]([S-])C(=O)O	C[C@@H]([S-])C(=O)[O-]	mol9045	CC(S)C(=O)O
3.57	AttenGpKa training set	0	-1	C[C@@H](S)C(=O)O	C[C@@H](S)C(=O)[O-],C[C@@H]([S-])C(=O)O	mol9045	CC(S)C(=O)O
3.69	AttenGpKa training set	0	-1	CSCC(=O)O	CSCC(=O)[O-]	mol9044	CSCC(=O)O
3.66	AttenGpKa training set	0	-1	O=C(O)[C@H](O)CO	O=C([O-])[C@H](O)CO	mol21757	O=C(O)C(O)CO
3.0	AttenGpKa training set	0	-1	CC(O)(O)C(=O)O	CC(O)(O)C(=O)[O-]	mol22203	CC(O)(O)C(=O)O
2.8775	AttenGpKa training set	0	-1	C[C@H](Cl)C(=O)O	C[C@H](Cl)C(=O)[O-]	mol9031	CC(Cl)C(=O)O
4.1	AttenGpKa training set	0	-1	O=C(O)CCCl	O=C([O-])CCCl	mol1929	O=C(O)CCCl
1.94	AttenGpKa training set	0	-1	CC#CC#CC(=O)O	CC#CC#CC(=O)[O-]	mol9524	CC#CC#CC(=O)O
2.66	AttenGpKa training set	0	-1	C/C=C/C#CC(=O)O	C/C=C/C#CC(=O)[O-]	mol12439	C/C=C/C#CC(=O)O
3.39	AttenGpKa training set	0	-1	C=CC#CC(=O)O	C=CC#CC(=O)[O-]	mol22205	C=CC#CC(=O)O
4.2	AttenGpKa training set	0	-1	CC#C/C=C/C(=O)O	CC#C/C=C/C(=O)[O-]	mol9536	CC#C/C=C/C(=O)O
3.73	AttenGpKa training set	0	-1	N#C[C@H]1C[C@@H]1C(=O)O	N#C[C@H]1C[C@@H]1C(=O)[O-]	mol22206	N#C[C@H]1C[C@@H]1C(=O)O
4.59	AttenGpKa training set	0	-1	C#CCCCC(=O)O	C#CCCCC(=O)[O-]	mol9556	C#CCCCC(=O)O
4.27	AttenGpKa training set	0	-1	O=C(O)[C@H]1[C@H]2C[C@@H]1C2	O=C([O-])[C@H]1[C@H]2C[C@@H]1C2	mol22207	O=C(O)C1C2CC1C2
4.02	AttenGpKa training set	0	-1	O=C(O)C12CC(C1)C2	O=C([O-])C12CC(C1)C2	mol9547	O=C(O)C12CC(C1)C2
4.631666667	AttenGpKa training set	0	-1	C/C=C/C=C/C(=O)O	C/C=C/C=C/C(=O)[O-]	mol1931	C/C=C/C=C/C(=O)O
4.44	AttenGpKa training set	0	-1	N#CCCCC(=O)O	N#CCCCC(=O)[O-]	mol22208	N#CCCCC(=O)O
-0.11	AttenGpKa training set	0	-1	O=C(O)C(F)(F)F	O=C([O-])C(F)(F)F	mol2578	O=C(O)C(F)(F)F
1.86	AttenGpKa training set	0	-1	N#C/C(=N\O)C(=O)O,N#C/C(=[NH+]\O)C(=O)[O-]	N#C/C(=N\[O-])C(=O)O,N#C/C(=N\O)C(=O)[O-]	mol22209	N#C/C(=N\O)C(=O)O
4.7	AttenGpKa training set	0	-1	CCC/C=C/C(=O)O	CCC/C=C/C(=O)[O-]	mol9575	CCC/C=C/C(=O)O
4.7	AttenGpKa training set	0	-1	CC(C)/C=C/C(=O)O	CC(C)/C=C/C(=O)[O-]	mol12440	CC(C)/C=C/C(=O)O
5.13	AttenGpKa training set	0	-1	CC/C(C)=C/C(=O)O	CC/C(C)=C/C(=O)[O-]	mol22210	CC/C(C)=C/C(=O)O
5.15	AttenGpKa training set	0	-1	CC/C(C)=C\C(=O)O	CC/C(C)=C\C(=O)[O-]	mol22211	CC/C(C)=C\C(=O)O
4.95	AttenGpKa training set	0	-1	CC/C=C(\C)C(=O)O	CC/C=C(\C)C(=O)[O-]	mol22212	CC/C=C(\C)C(=O)O
4.72	AttenGpKa training set	0	-1	C=CCCCC(=O)O	C=CCCCC(=O)[O-]	mol22213	C=CCCCC(=O)O
4.6	AttenGpKa training set	0	-1	CC(C)=CCC(=O)O	CC(C)=CCC(=O)[O-]	mol12441	CC(C)=CCC(=O)O
4.52	AttenGpKa training set	0	-1	CC/C=C/CC(=O)O	CC/C=C/CC(=O)[O-]	mol12437	CC/C=C/CC(=O)O
4.72	AttenGpKa training set	0	-1	C/C=C/CCC(=O)O	C/C=C/CCC(=O)[O-]	mol12438	C/C=C/CCC(=O)O
4.99	AttenGpKa training set	0	-1	O=C(O)C1CCCC1	O=C([O-])C1CCCC1	mol12336	O=C(O)C1CCCC1
4.76	AttenGpKa training set	0	-1	CO[C@H]1C[C@H]1C(=O)O	CO[C@H]1C[C@H]1C(=O)[O-]	mol12350	CO[C@H]1C[C@H]1C(=O)O
3.89	AttenGpKa training set	0	-1	O=C(O)C1(O)CCC1	O=C([O-])C1(O)CCC1	mol12348	O=C(O)C1(O)CCC1
4.47	AttenGpKa training set	0	-1	CO[C@H]1C[C@@H]1C(=O)O	CO[C@H]1C[C@@H]1C(=O)[O-]	mol12351	CO[C@H]1C[C@@H]1C(=O)O
4.61	AttenGpKa training set	0	-1	CC(=O)CCC(=O)O	CC(=O)CCC(=O)[O-]	mol1860	CC(=O)CCC(=O)O
4.84	AttenGpKa training set	0	-1	CC(C)CCC(=O)O	CC(C)CCC(=O)[O-]	mol12442	CC(C)CCC(=O)O
4.76	AttenGpKa training set	0	-1	CC[C@@H](C)CC(=O)O	CC[C@@H](C)CC(=O)[O-]	mol9595	CCC(C)CC(=O)O
4.75	AttenGpKa training set	0	-1	CCC[C@@H](C)C(=O)O	CCC[C@@H](C)C(=O)[O-]	mol9594	CCCC(C)C(=O)O
4.71	AttenGpKa training set	0	-1	CCC(CC)C(=O)O	CCC(CC)C(=O)[O-]	mol2577	CCC(CC)C(=O)O
4.75	AttenGpKa training set	0	-1	CC(C)[C@H](C)C(=O)O	CC(C)[C@H](C)C(=O)[O-]	mol22214	CC(C)C(C)C(=O)O
5.0	AttenGpKa training set	0	-1	CCC(C)(C)C(=O)O	CCC(C)(C)C(=O)[O-]	mol9593	CCC(C)(C)C(=O)O
5.0	AttenGpKa training set	0	-1	CC(C)(C)CC(=O)O	CC(C)(C)CC(=O)[O-]	mol1793	CC(C)(C)CC(=O)O
4.88	AttenGpKa training set	0	-1	CCCCCC(=O)O	CCCCCC(=O)[O-]	mol1779	CCCCCC(=O)O
2.58	AttenGpKa training set	0	-1	N#CSCC(=O)O	N#CSCC(=O)[O-]	mol22215	N#CSCC(=O)O
4.54	AttenGpKa training set	0	-1	NC(=O)CCC(=O)O	NC(=O)CCC(=O)[O-]	mol22216	NC(=O)CCC(=O)O
1.5	AttenGpKa training set	0	-1	CCOC(=O)C(=O)O	CCOC(=O)C(=O)[O-]	mol22217	CCOC(=O)C(=O)O
3.91	AttenGpKa training set	0	-1	CC[C@](C)(O)C(=O)O	CC[C@](C)(O)C(=O)[O-]	mol9332	CCC(C)(O)C(=O)O
4.69	AttenGpKa training set	0	-1	C[C@@H](O)CCC(=O)O	C[C@@H](O)CCC(=O)[O-]	mol22218	CC(O)CCC(=O)O
3.65	AttenGpKa training set	0	-1	CCCOCC(=O)O	CCCOCC(=O)[O-]	mol22219	CCCOCC(=O)O
3.69	AttenGpKa training set	0	-1	CC(C)OCC(=O)O	CC(C)OCC(=O)[O-]	mol22220	CC(C)OCC(=O)O
4.65	AttenGpKa training set	0	-1	C[C@H](O)[C@H](C)C(=O)O	C[C@H](O)[C@H](C)C(=O)[O-]	mol22221	CC(O)C(C)C(=O)O
1.775	AttenGpKa training set	1	0	C[N+](C)(C)CC(=O)O	C[N+](C)(C)CC(=O)[O-]	mol22222	C[N+](C)(C)CC(=O)O
3.79	AttenGpKa training set	0	-1	O=C(O)CC[N+](=O)[O-]	O=C([O-])CC[N+](=O)[O-]	mol22223	O=C(O)CC[N+](=O)[O-]
5.23	AttenGpKa training set	0	-1	[NH3+]OCCCC(=O)[O-],NOCCCC(=O)O	NOCCCC(=O)[O-]	mol22224	NOCCCC(=O)O
3.83	AttenGpKa training set	1	0	[NH3+]OCCCC(=O)O	[NH3+]OCCCC(=O)[O-],NOCCCC(=O)O	mol22224	NOCCCC(=O)O
3.14	AttenGpKa training set	0	-1	C/C=C(\Cl)C(=O)O	C/C=C(\Cl)C(=O)[O-]	mol1753	C/C=C(\Cl)C(=O)O
2.8	AttenGpKa training set	0	-1	C/C=C(/Cl)C(=O)O	C/C=C(/Cl)C(=O)[O-]	mol22225	C/C=C(/Cl)C(=O)O
3.93	AttenGpKa training set	0	-1	C/C(Cl)=C\C(=O)O	C/C(Cl)=C\C(=O)[O-]	mol22226	C/C(Cl)=C\C(=O)O
4.086666667	AttenGpKa training set	0	-1	C/C(Cl)=C/C(=O)O	C/C(Cl)=C/C(=O)[O-]	mol9165	C/C(Cl)=C/C(=O)O
4.12	AttenGpKa training set	0	-1	O=C(O)[C@@H]1C[C@@H]1Cl	O=C([O-])[C@@H]1C[C@@H]1Cl	mol16007	O=C(O)[C@@H]1C[C@@H]1Cl
4.12	AttenGpKa training set	0	-1	O=C(O)[C@H]1C[C@@H]1Cl	O=C([O-])[C@H]1C[C@@H]1Cl	mol16008	O=C(O)[C@H]1C[C@@H]1Cl
2.54	AttenGpKa training set	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
3.7	AttenGpKa training set	0	-1	CS[C@@H](C)C(=O)O	CS[C@@H](C)C(=O)[O-]	mol15944	CSC(C)C(=O)O
3.53	AttenGpKa training set	0	-1	CC[C@H](S)C(=O)O	CC[C@H]([S-])C(=O)O,CC[C@H](S)C(=O)[O-]	mol22227	CCC(S)C(=O)O
11.32	AttenGpKa training set	-1	-2	CC(C)([S-])C(=O)O,CC(C)(S)C(=O)[O-]	CC(C)([S-])C(=O)[O-]	mol22228	CC(C)(S)C(=O)O
3.895	AttenGpKa training set	0	-1	CC(C)(S)C(=O)O	CC(C)([S-])C(=O)O,CC(C)(S)C(=O)[O-]	mol22228	CC(C)(S)C(=O)O
3.74	AttenGpKa training set	0	-1	CCSCC(=O)O	CCSCC(=O)[O-]	mol9225	CCSCC(=O)O
3.58	AttenGpKa training set	0	-1	C[C@@](O)(CO)C(=O)O	C[C@@](O)(CO)C(=O)[O-]	mol22229	CC(O)(CO)C(=O)O
2.92	AttenGpKa training set	0	-1	COC(OC)C(=O)O	COC(OC)C(=O)[O-]	mol22230	COC(OC)C(=O)O
2.26	AttenGpKa training set	0	-1	O=C(O)CO[N+](=O)[O-]	O=C([O-])CO[N+](=O)[O-]	mol8940	O=C(O)CO[N+](=O)[O-]
4.52	AttenGpKa training set	0	-1	O=C(O)CCCCl	O=C([O-])CCCCl	mol1752	O=C(O)CCCCl
2.97	AttenGpKa training set	0	-1	CC(C)(Cl)C(=O)O	CC(C)(Cl)C(=O)[O-]	mol15945	CC(C)(Cl)C(=O)O
4.17	AttenGpKa training set	0	-1	C[C@@H](Cl)CC(=O)O	C[C@@H](Cl)CC(=O)[O-]	mol9213	CC(Cl)CC(=O)O
2.92	AttenGpKa training set	0	-1	CC[C@@H](Cl)C(=O)O	CC[C@@H](Cl)C(=O)[O-]	mol21796	CCC(Cl)C(=O)O
1.9	AttenGpKa training set	0	-1	CCC#CC#CC(=O)O	CCC#CC#CC(=O)[O-]	mol9946	CCC#CC#CC(=O)O
3.23	AttenGpKa training set	0	-1	CC#CC#CCC(=O)O	CC#CC#CCC(=O)[O-]	mol9947	CC#CC#CCC(=O)O
3.12	AttenGpKa training set	0	-1	O=C(O)[C@@H](O)CCl	O=C([O-])[C@@H](O)CCl	mol22231	O=C(O)C(O)CCl
2.6	AttenGpKa training set	0	-1	CCCCC#CC(=O)O	CCCCC#CC(=O)[O-]	mol9985	CCCCC#CC(=O)O
2.66	AttenGpKa training set	0	-1	CC(C)(C)C#CC(=O)O	CC(C)(C)C#CC(=O)[O-]	mol9987	CC(C)(C)C#CC(=O)O
4.57	AttenGpKa training set	0	-1	C#CCCCCC(=O)O	C#CCCCCC(=O)[O-]	mol9986	C#CCCCCC(=O)O
4.66	AttenGpKa training set	0	-1	O=C(O)C1=CCCCC1	O=C([O-])C1=CCCCC1	mol22232	O=C(O)C1=CCCCC1
4.46	AttenGpKa training set	0	-1	O=C(O)[C@]12CC[C@H](C1)C2	O=C([O-])[C@]12CC[C@H](C1)C2	mol9980	O=C(O)C12CCC(C1)C2
4.12	AttenGpKa training set	0	-1	C[C@]12C[C@](C(=O)O)(C1)C2	C[C@]12C[C@](C(=O)[O-])(C1)C2	mol22233	CC12CC(C(=O)O)(C1)C2
1.335	AttenGpKa training set	0	-1	O=C(O)C(Cl)Cl	O=C([O-])C(Cl)Cl	mol1927	O=C(O)C(Cl)Cl
3.06	AttenGpKa training set	0	-1	O=C(O)CC(F)(F)F	O=C([O-])CC(F)(F)F	mol17833	O=C(O)CC(F)(F)F
4.25	AttenGpKa training set	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
4.19	AttenGpKa training set	0	-1	CC(=O)[C@H]1C[C@H]1C(=O)O	CC(=O)[C@H]1C[C@H]1C(=O)[O-]	mol22234	CC(=O)[C@H]1C[C@H]1C(=O)O
4.08	AttenGpKa training set	0	-1	CC(=O)[C@H]1C[C@@H]1C(=O)O	CC(=O)[C@H]1C[C@@H]1C(=O)[O-]	mol22235	CC(=O)[C@H]1C[C@@H]1C(=O)O
4.97	AttenGpKa training set	0	-1	C[C@@H]1CC[C@@H](C(=O)O)C1	C[C@@H]1CC[C@@H](C(=O)[O-])C1	mol22237	CC1CCC(C(=O)O)C1
4.8	AttenGpKa training set	0	-1	CC(C)=CCCC(=O)O	CC(C)=CCCC(=O)[O-]	mol22238	CC(C)=CCCC(=O)O
4.895	AttenGpKa training set	0	-1	O=C(O)C1CCCCC1	O=C([O-])C1CCCCC1	mol9997	O=C(O)C1CCCCC1
0.46	AttenGpKa training set	0	-1	O=C(O)C(F)(F)Cl	O=C([O-])C(F)(F)Cl	mol2547	O=C(O)C(F)(F)Cl
3.75	AttenGpKa training set	0	-1	O=C1C[C@H](C(=O)O)CO1	O=C1C[C@H](C(=O)[O-])CO1	mol22239	O=C1CC(C(=O)O)CO1
2.94	AttenGpKa training set	0	-1	COC(=O)/C=C\C(=O)O	COC(=O)/C=C\C(=O)[O-]	mol22240	COC(=O)/C=C\C(=O)O
2.61	AttenGpKa training set	0	-1	CC(=O)CC(=O)C(=O)O	CC(=O)CC(=O)C(=O)[O-]	mol22241	CC(=O)CC(=O)C(=O)O
7.85	AttenGpKa training set	-1	-2	CC(=O)CC(=O)C(=O)[O-]	[CH2-]C(=O)[CH-]C(=O)C(=O)O,CC(=O)[CH-]C(=O)C(=O)[O-],[CH2-]C(=O)CC(=O)C(=O)[O-]	mol22241	CC(=O)CC(=O)C(=O)O
7.85	AttenGpKa training set	-1	-2	C/C(O)=C/C(=O)C(=O)[O-],C/C([O-])=C/C(=O)C(=O)O	C/C([O-])=C/C(=O)C(=O)[O-]	mol22242	C/C(O)=C/C(=O)C(=O)O
3.29	AttenGpKa training set	0	-1	O=C(O)[C@]12C[C@](F)(C1)C2	O=C([O-])[C@]12C[C@](F)(C1)C2	mol22243	O=C(O)C12CC(F)(C1)C2
4.66	AttenGpKa training set	0	-1	CC(=O)CCCC(=O)O	CC(=O)CCCC(=O)[O-]	mol2568	CC(=O)CCCC(=O)O
4.51	AttenGpKa training set	0	-1	CC(=O)[C@@H](C)CC(=O)O	CC(=O)[C@@H](C)CC(=O)[O-]	mol22244	CC(=O)C(C)CC(=O)O
4.83	AttenGpKa training set	0	-1	CCO[C@H]1C[C@H]1C(=O)O	CCO[C@H]1C[C@H]1C(=O)[O-]	mol13571	CCO[C@H]1C[C@H]1C(=O)O
4.46	AttenGpKa training set	0	-1	CCO[C@H]1C[C@@H]1C(=O)O	CCO[C@H]1C[C@@H]1C(=O)[O-]	mol13572	CCO[C@H]1C[C@@H]1C(=O)O
2.3	AttenGpKa training set	0	-1	CC[C@@H](C)C(=O)C(=O)O	CC[C@@H](C)C(=O)C(=O)[O-]	mol22245	CCC(C)C(=O)C(=O)O
4.1325	AttenGpKa training set	0	-1	O=C(O)C1(O)CCCC1	O=C([O-])C1(O)CCCC1	mol9577	O=C(O)C1(O)CCCC1
4.56	AttenGpKa training set	0	-1	CC(=O)C[C@H](C)C(=O)O	CC(=O)C[C@H](C)C(=O)[O-]	mol22246	CC(=O)CC(C)C(=O)O
1.52	AttenGpKa training set	0	-1	CC(C)(C)C(=O)C(=O)O	CC(C)(C)C(=O)C(=O)[O-]	mol13483	CC(C)(C)C(=O)C(=O)O
4.81	AttenGpKa training set	0	-1	CC(C)(C)CCC(=O)O	CC(C)(C)CCC(=O)[O-]	mol13474	CC(C)(C)CCC(=O)O
2.44	AttenGpKa training set	0	-1	C[C@H](SC#N)C(=O)O	C[C@H](SC#N)C(=O)[O-]	mol22247	CC(SC#N)C(=O)O
4.6	AttenGpKa training set	0	-1	NC(=O)CCCC(=O)O	NC(=O)CCCC(=O)[O-]	mol22248	NC(=O)CCCC(=O)O
3.56	AttenGpKa training set	0	-1	CC(C)=NOCC(=O)O,CC(C)=[NH+]OCC(=O)[O-]	CC(C)=NOCC(=O)[O-]	mol22249	CC(C)=NOCC(=O)O
3.22	AttenGpKa training set	0	-1	CCC/C(=[NH+]/O)C(=O)[O-],CCC/C(=N/O)C(=O)O	CCC/C(=N/[O-])C(=O)O,CCC/C(=N/O)C(=O)[O-]	mol22250	CCC/C(=N/O)C(=O)O
2.84	AttenGpKa training set	0	-1	CC(C)/C(=N/O)C(=O)O,CC(C)/C(=[NH+]/O)C(=O)[O-]	CC(C)/C(=N/[O-])C(=O)O,CC(C)/C(=N/O)C(=O)[O-]	mol22251	CC(C)/C(=N/O)C(=O)O
4.64	AttenGpKa training set	0	-1	C/C(CCC(=O)[O-])=[NH+]\O,C/C(CCC(=O)O)=N\O	C/C(CCC(=O)O)=N\[O-],C/C(CCC(=O)[O-])=N\O	mol22252	C/C(CCC(=O)O)=N\O
2.35	AttenGpKa training set	1	0	CC(C)C[NH2+]CC(=O)O	CC(C)CNCC(=O)O,CC(C)C[NH2+]CC(=O)[O-]	mol5378	CC(C)CNCC(=O)O
2.55	AttenGpKa training set	0	-1	O=C(O)C(/C=[NH+]/O)=N/[O-],O=C([O-])C(/C=N/O)=[NH+]/O,O=C(O)C(/C=N/[O-])=[NH+]/O,O=C([O-])C(/C=[NH+]/O)=N/O,O=C(O)C(/C=N/O)=N/O	O=C([O-])C(/C=[NH+]/O)=N/[O-],O=C([O-])C(/C=N/O)=N/O,O=C([O-])C(/C=N/[O-])=[NH+]/O,O=C(O)C(/C=N/O)=N/[O-],O=C(O)C(/C=N/[O-])=N/O	mol22253	O=C(O)C(/C=N/O)=N/O
2.38	AttenGpKa training set	0	-1	O=C(O)C(/C=N/O)=N\O,O=C(O)C(/C=[NH+]/O)=N\[O-],O=C([O-])C(/C=N/O)=[NH+]\O,O=C([O-])C(/C=[NH+]/O)=N\O,O=C(O)C(/C=N/[O-])=[NH+]\O	O=C([O-])C(/C=[NH+]/O)=N\[O-],O=C([O-])C(/C=N/O)=N\O,O=C(O)C(/C=N/O)=N\[O-],O=C(O)C(/C=N/[O-])=N\O,O=C([O-])C(/C=N/[O-])=[NH+]\O	mol22254	O=C(O)C(/C=N/O)=N\O
3.4	AttenGpKa training set	0	-1	CCOC(=O)CC(=O)O	CCOC(=O)CC(=O)[O-]	mol9326	CCOC(=O)CC(=O)O
2.97	AttenGpKa training set	0	-1	O=C(O)C1OCCCO1	O=C([O-])C1OCCCO1	mol22255	O=C(O)C1OCCCO1
5.22	AttenGpKa training set	0	-1	C[Si](C)(C)CC(=O)O	C[Si](C)(C)CC(=O)[O-]	mol12448	C[Si](C)(C)CC(=O)O
4.42	AttenGpKa training set	0	-1	CC(C)[C@@H](O)CC(=O)O	CC(C)[C@@H](O)CC(=O)[O-]	mol22256	CC(C)C(O)CC(=O)O
4.87	AttenGpKa training set	0	-1	CC(C)(O)CCC(=O)O	CC(C)(O)CCC(=O)[O-]	mol22257	CC(C)(O)CCC(=O)O
3.66	AttenGpKa training set	0	-1	CCCCOCC(=O)O	CCCCOCC(=O)[O-]	mol22258	CCCCOCC(=O)O
3.67	AttenGpKa training set	0	-1	CC(C)COCC(=O)O	CC(C)COCC(=O)[O-]	mol22259	CC(C)COCC(=O)O
7.51	AttenGpKa training set	0	-1	NC(=[NH2+])NOCC(=O)[O-],N=C(N)NOCC(=O)O	N=C(N)NOCC(=O)[O-],[N-]=C(N)NOCC(=O)O	mol8538	N=C(N)NOCC(=O)O
2.68	AttenGpKa training set	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
3.22	AttenGpKa training set	0	-1	C/C=C(\Cl)CC(=O)O	C/C=C(\Cl)CC(=O)[O-]	mol22260	C/C=C(\Cl)CC(=O)O
3.72	AttenGpKa training set	0	-1	CC(C)SCC(=O)O	CC(C)SCC(=O)[O-]	mol12447	CC(C)SCC(=O)O
3.77	AttenGpKa training set	0	-1	CCCSCC(=O)O	CCCSCC(=O)[O-]	mol9447	CCCSCC(=O)O
3.51	AttenGpKa training set	0	-1	C[C@H](O)[C@@](C)(O)C(=O)O	C[C@H](O)[C@@](C)(O)C(=O)[O-]	mol22261	CC(O)C(C)(O)C(=O)O
3.61	AttenGpKa training set	0	-1	NC(=O)SCC(=O)O	NC(=O)SCC(=O)[O-]	mol22262	NC(=O)SCC(=O)O
4.69	AttenGpKa training set	0	-1	O=C(O)CCCCCl	O=C([O-])CCCCCl	mol22263	O=C(O)CCCCCl
3.21	AttenGpKa training set	0	-1	N#C[C@]12C[C@](C(=O)O)(C1)C2	N#C[C@]12C[C@](C(=O)[O-])(C1)C2	mol22265	N#CC12CC(C(=O)O)(C1)C2
2.905	AttenGpKa training set	0	-1	O=C(O)CBr	O=C([O-])CBr	mol1926	O=C(O)CBr
2.44	AttenGpKa training set	0	-1	CS(=O)(=O)CC(=O)O	CS(=O)(=O)CC(=O)[O-]	mol2556	CS(=O)(=O)CC(=O)O
3.2	AttenGpKa training set	0	-1	C[C@](O)(CCl)C(=O)O	C[C@](O)(CCl)C(=O)[O-]	mol22266	CC(O)(CCl)C(=O)O
3.08	AttenGpKa training set	0	-1	C[C@@H](Cl)[C@@H](O)C(=O)O	C[C@@H](Cl)[C@@H](O)C(=O)[O-]	mol22267	CC(Cl)C(O)C(=O)O
2.59	AttenGpKa training set	0	-1	C[C@H](O)[C@H](Cl)C(=O)O	C[C@H](O)[C@H](Cl)C(=O)[O-]	mol22268	CC(O)C(Cl)C(=O)O
5.37	AttenGpKa training set	0	-1	C/C=C/C=C/C=C/C(=O)O	C/C=C/C=C/C=C/C(=O)[O-]	mol22270	C/C=C/C=C/C=C/C(=O)O
4.2	AttenGpKa training set	-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
4.6	AttenGpKa training set	0	-1	O=C(O)CC1=CCCCC1	O=C([O-])CC1=CCCCC1	mol22275	O=C(O)CC1=CCCCC1
4.89	AttenGpKa training set	0	-1	O=C(O)[C@@]12CC[C@@H](C1)[C@H](I)C2	O=C([O-])[C@@]12CC[C@@H](C1)[C@H](I)C2	mol22276	O=C(O)C12CCC(C1)C(I)C2
5.05	AttenGpKa training set	0	-1	O=C(O)[C@H]1C[C@H]2CC[C@@H]1C2	O=C([O-])[C@H]1C[C@H]2CC[C@@H]1C2	mol22277	O=C(O)C1CC2CCC1C2
2.53	AttenGpKa training set	0	-1	CC(C)(C)CC#CC(=O)O	CC(C)(C)CC#CC(=O)[O-]	mol10451	CC(C)(C)CC#CC(=O)O
4.59	AttenGpKa training set	0	-1	O=C(O)C=C1CCCCC1	O=C([O-])C=C1CCCCC1	mol22279	O=C(O)C=C1CCCCC1
2.85	AttenGpKa training set	0	-1	O=C(O)[C@@H](Cl)CCl	O=C([O-])[C@@H](Cl)CCl	mol22280	O=C(O)C(Cl)CCl
2.06	AttenGpKa training set	0	-1	CC(Cl)(Cl)C(=O)O	CC(Cl)(Cl)C(=O)[O-]	mol2312	CC(Cl)(Cl)C(=O)O
4.16	AttenGpKa training set	0	-1	O=C(O)CCC(F)(F)F	O=C([O-])CCC(F)(F)F	mol22281	O=C(O)CCC(F)(F)F
4.66	AttenGpKa training set	0	-1	O=C(O)/C=C/C=C/C(=O)O	O=C([O-])/C=C/C=C/C(=O)O	mol22282	O=C(O)/C=C/C=C/C(=O)O
2.7	AttenGpKa training set	0	-1	O=C(O)/C=C/C=C/C(=O)O	O=C([O-])/C=C/C=C/C(=O)O	mol22282	O=C(O)/C=C/C=C/C(=O)O
1.05	AttenGpKa training set	0	-1	CCOC(=O)C#CC(=O)O	CCOC(=O)C#CC(=O)[O-]	mol22283	CCOC(=O)C#CC(=O)O
2.205	AttenGpKa training set	0	-1	C[Si](C)(C)C#CC(=O)O	C[Si](C)(C)C#CC(=O)[O-]	mol13482	C[Si](C)(C)C#CC(=O)O
4.64	AttenGpKa training set	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
4.58	AttenGpKa training set	0	-1	O=C(O)C[C@@H]1CCCC1=O	O=C([O-])C[C@@H]1CCCC1=O	mol9988	O=C(O)CC1CCCC1=O
5.16	AttenGpKa training set	0	-1	CC1(C(=O)O)CCCCC1	CC1(C(=O)[O-])CCCCC1	mol12916	CC1(C(=O)O)CCCCC1
5.04	AttenGpKa training set	0	-1	C[C@H]1CCCC[C@H]1C(=O)O	C[C@H]1CCCC[C@H]1C(=O)[O-]	mol22284	C[C@H]1CCCC[C@H]1C(=O)O
5.02	AttenGpKa training set	0	-1	C[C@@H]1CCC[C@@H](C(=O)O)C1	C[C@@H]1CCC[C@@H](C(=O)[O-])C1	mol22285	C[C@@H]1CCC[C@@H](C(=O)O)C1
4.73	AttenGpKa training set	0	-1	C[C@@H]1CCCC[C@H]1C(=O)O	C[C@@H]1CCCC[C@H]1C(=O)[O-]	mol22286	C[C@@H]1CCCC[C@H]1C(=O)O
4.89	AttenGpKa training set	0	-1	C[C@H]1CC[C@H](C(=O)O)CC1	C[C@H]1CC[C@H](C(=O)[O-])CC1	mol12910	C[C@H]1CC[C@H](C(=O)O)CC1
4.88	AttenGpKa training set	0	-1	C[C@H]1CCC[C@@H](C(=O)O)C1	C[C@H]1CCC[C@@H](C(=O)[O-])C1	mol22287	C[C@H]1CCC[C@@H](C(=O)O)C1
5.04	AttenGpKa training set	0	-1	C[C@H]1CC[C@@H](C(=O)O)CC1	C[C@H]1CC[C@@H](C(=O)[O-])CC1	mol12909	C[C@H]1CC[C@@H](C(=O)O)CC1
4.725	AttenGpKa training set	0	-1	O=C(O)CC1CCCCC1	O=C([O-])CC1CCCCC1	mol12907	O=C(O)CC1CCCCC1
4.95	AttenGpKa training set	0	-1	CC[C@@H]1CCC[C@H]1C(=O)O	CC[C@@H]1CCC[C@H]1C(=O)[O-]	mol22288	CCC1CCCC1C(=O)O
4.91	AttenGpKa training set	0	-1	O=C(O)C1CCCCCC1	O=C([O-])C1CCCCCC1	mol22289	O=C(O)C1CCCCCC1
3.02	AttenGpKa training set	0	-1	CCOC(=O)/C=C\C(=O)O	CCOC(=O)/C=C\C(=O)[O-]	mol9565	CCOC(=O)/C=C\C(=O)O
4.09	AttenGpKa training set	0	-1	COC(=O)[C@H]1C[C@@H]1C(=O)O	COC(=O)[C@H]1C[C@@H]1C(=O)[O-]	mol22290	COC(=O)[C@H]1C[C@@H]1C(=O)O
3.42	AttenGpKa training set	0	-1	CCOC(=O)/C=C/C(=O)O	CCOC(=O)/C=C/C(=O)[O-]	mol9564	CCOC(=O)/C=C/C(=O)O
4.26	AttenGpKa training set	0	-1	COC(=O)[C@H]1C[C@H]1C(=O)O	COC(=O)[C@H]1C[C@H]1C(=O)[O-]	mol22291	COC(=O)[C@H]1C[C@H]1C(=O)O
4.99	AttenGpKa training set	0	-1	CC(=O)CC(C)(C)C(=O)O	CC(=O)CC(C)(C)C(=O)[O-]	mol22292	CC(=O)CC(C)(C)C(=O)O
4.65	AttenGpKa training set	0	-1	CC(=O)C(C)(C)CC(=O)O	CC(=O)C(C)(C)CC(=O)[O-]	mol22293	CC(=O)C(C)(C)CC(=O)O
3.7	AttenGpKa training set	0	-1	O=C(O)COC1CCCC1	O=C([O-])COC1CCCC1	mol22294	O=C(O)COC1CCCC1
4.73	AttenGpKa training set	0	-1	CC(=O)CCCCC(=O)O	CC(=O)CCCCC(=O)[O-]	mol22295	CC(=O)CCCCC(=O)O
4.8	AttenGpKa training set	0	-1	O=C(O)[C@@H]1CCCC[C@@H]1O	O=C([O-])[C@@H]1CCCC[C@@H]1O	mol12942	O=C(O)[C@@H]1CCCC[C@@H]1O
4.68	AttenGpKa training set	0	-1	O=C(O)[C@@H]1CCCC[C@H]1O	O=C([O-])[C@@H]1CCCC[C@H]1O	mol22296	O=C(O)[C@@H]1CCCC[C@H]1O
4.6	AttenGpKa training set	0	-1	O=C(O)[C@H]1CCC[C@@H](O)C1	O=C([O-])[C@H]1CCC[C@@H](O)C1	mol22297	O=C(O)[C@H]1CCC[C@@H](O)C1
4.82	AttenGpKa training set	0	-1	O=C(O)[C@@H]1CCC[C@@H](O)C1	O=C([O-])[C@@H]1CCC[C@@H](O)C1	mol22298	O=C(O)[C@@H]1CCC[C@@H](O)C1
4.84	AttenGpKa training set	0	-1	O=C(O)[C@H]1CC[C@@H](O)CC1	O=C([O-])[C@H]1CC[C@@H](O)CC1	mol12944	O=C(O)[C@H]1CC[C@@H](O)CC1
4.68	AttenGpKa training set	0	-1	O=C(O)[C@H]1CC[C@H](O)CC1	O=C([O-])[C@H]1CC[C@H](O)CC1	mol10008	O=C(O)[C@H]1CC[C@H](O)CC1
4.2145	AttenGpKa training set	0	-1	O=C(O)C1(O)CCCCC1	O=C([O-])C1(O)CCCCC1	mol10006	O=C(O)C1(O)CCCCC1
4.89	AttenGpKa training set	0	-1	CCCCCCCC(=O)O	CCCCCCCC(=O)[O-]	mol18556	CCCCCCCC(=O)O
4.88	AttenGpKa training set	0	-1	CC(C)(C)CCCC(=O)O	CC(C)(C)CCCC(=O)[O-]	mol13096	CC(C)(C)CCCC(=O)O
4.63	AttenGpKa training set	0	-1	NC(=O)CCCCC(=O)O	NC(=O)CCCCC(=O)[O-]	mol22300	NC(=O)CCCCC(=O)O
3.19	AttenGpKa training set	0	-1	CCCC/C(=N/O)C(=O)O,CCCC/C(=[NH+]/O)C(=O)[O-]	CCCC/C(=N/O)C(=O)[O-],CCCC/C(=N/[O-])C(=O)O	mol22301	CCCC/C(=N/O)C(=O)O
3.25	AttenGpKa training set	0	-1	CC(C)C/C(=N/O)C(=O)O,CC(C)C/C(=[NH+]/O)C(=O)[O-]	CC(C)C/C(=N/[O-])C(=O)O,CC(C)C/C(=N/O)C(=O)[O-]	mol22302	CC(C)C/C(=N/O)C(=O)O
2.25	AttenGpKa training set	0	-1	O=C(O)CCC(=O)C(=O)O	O=C([O-])CCC(=O)C(=O)O,O=C(O)CCC(=O)C(=O)[O-]	mol22304	O=C(O)CCC(=O)C(=O)O
4.965	AttenGpKa training set	-1	-2	O=C([O-])CCC(=O)C(=O)O,O=C(O)CCC(=O)C(=O)[O-]	O=C([O-])CCC(=O)C(=O)[O-]	mol22304	O=C(O)CCC(=O)C(=O)O
1.86	AttenGpKa training set	0	-1	CC(=N\O)/C(=[NH+]/O)C(=O)[O-],CC(=[NH+]\O)/C(=N/O)C(=O)[O-],CC(=N\[O-])/C(=[NH+]/O)C(=O)O,CC(=N\O)/C(=N/O)C(=O)O,CC(=[NH+]\O)/C(=N/[O-])C(=O)O	CC(=N\[O-])/C(=N/O)C(=O)O,CC(=N\O)/C(=N/[O-])C(=O)O,CC(=N\[O-])/C(=[NH+]/O)C(=O)[O-],CC(=[NH+]\O)/C(=N/[O-])C(=O)[O-],CC(=N\O)/C(=N/O)C(=O)[O-]	mol22305	CC(=N\O)/C(=N/O)C(=O)O
1.67	AttenGpKa training set	0	-1	CCC#CC#CC#CC(=O)O	CCC#CC#CC#CC(=O)[O-]	mol14043	CCC#CC#CC#CC(=O)O
4.49	AttenGpKa training set	0	-1	CCOC(=O)CCC(=O)O	CCOC(=O)CCC(=O)[O-]	mol22306	CCOC(=O)CCC(=O)O
4.907	AttenGpKa training set	0	-1	C[Si](C)(C)CCC(=O)O	C[Si](C)(C)CCC(=O)[O-]	mol13481	C[Si](C)(C)CCC(=O)O
2.96	AttenGpKa training set	0	-1	O=C([O-])C/C(=[NH+]/O)C(=O)O,O=C(O)C/C(=[NH+]/O)C(=O)[O-],O=C(O)C/C(=N/O)C(=O)O	O=C([O-])C/C(=N/O)C(=O)O,O=C([O-])C/C(=[NH+]/O)C(=O)[O-],O=C(O)C/C(=N/O)C(=O)[O-],O=C(O)C/C(=N/[O-])C(=O)O	mol22309	O=C(O)C/C(=N/O)C(=O)O
2.43	AttenGpKa training set	0	-1	O=C(O)C/C(=N\O)C(=O)O,O=C(O)C/C(=[NH+]\O)C(=O)[O-],O=C([O-])C/C(=[NH+]\O)C(=O)O	O=C(O)C/C(=N\O)C(=O)[O-],O=C([O-])C/C(=[NH+]\O)C(=O)[O-],O=C([O-])C/C(=N\O)C(=O)O,O=C(O)C/C(=N\[O-])C(=O)O	mol22310	O=C(O)C/C(=N\O)C(=O)O
1.903	AttenGpKa training set	0	-1	O=C(O)C#CBr	O=C([O-])C#CBr	mol8996	O=C(O)C#CBr
3.81	AttenGpKa training set	0	-1	CCCCSCC(=O)O	CCCCSCC(=O)[O-]	mol9813	CCCCSCC(=O)O
3.5	AttenGpKa training set	0	-1	NC(=O)C[C@@H](S)C(=O)O	NC(=O)C[C@@H]([S-])C(=O)O,NC(=O)C[C@@H](S)C(=O)[O-]	mol22312	NC(=O)CC(S)C(=O)O
9.9	AttenGpKa training set	-1	-2	NC(=O)C[C@@H]([S-])C(=O)O,NC(=O)C[C@@H](S)C(=O)[O-]	NC(=O)C[C@@H]([S-])C(=O)[O-]	mol22312	NC(=O)CC(S)C(=O)O
3.49	AttenGpKa training set	0	-1	C[C@H](SC(N)=O)C(=O)O	C[C@H](SC(N)=O)C(=O)[O-]	mol22313	CC(SC(N)=O)C(=O)O
3.45	AttenGpKa training set	0	-1	O=C(O)/C=C/Br	O=C([O-])/C=C/Br	mol9005	O=C(O)/C=C/Br
2.4	AttenGpKa training set	0	-1	O=C(O)CC(O)(O)C(=O)O	O=C([O-])CC(O)(O)C(=O)O,O=C(O)CC(O)(O)C(=O)[O-]	mol22314	O=C(O)CC(O)(O)C(=O)O
1.89	AttenGpKa training set	0	-1	CC(C)(C)C#CC#CC(=O)O	CC(C)(C)C#CC#CC(=O)[O-]	mol22315	CC(C)(C)C#CC#CC(=O)O
2.99	AttenGpKa training set	0	-1	C[C@H](Br)C(=O)O	C[C@H](Br)C(=O)[O-]	mol9032	CC(Br)C(=O)O
4.03	AttenGpKa training set	0	-1	O=C(O)CCBr	O=C([O-])CCBr	mol9033	O=C(O)CCBr
2.44	AttenGpKa training set	0	-1	C[C@@H](C(=O)O)S(C)(=O)=O	C[C@@H](C(=O)[O-])S(C)(=O)=O	mol22317	CC(C(=O)O)S(C)(=O)=O
2.49	AttenGpKa training set	0	-1	CCS(=O)(=O)CC(=O)O	CCS(=O)(=O)CC(=O)[O-]	mol22318	CCS(=O)(=O)CC(=O)O
3.16	AttenGpKa training set	0	-1	O=C(O)COc1ccccc1	O=C([O-])COc1ccccc1	mol737	O=C(O)COc1ccccc1
4.04	AttenGpKa training set	0	-1	O=C(O)CC=C(Cl)Cl	O=C([O-])CC=C(Cl)Cl	mol22321	O=C(O)CC=C(Cl)Cl
3.99	AttenGpKa training set	0	-1	O=C1C[C@@]2(C(=O)O)CCC[C@H]2O1	O=C1C[C@@]2(C(=O)[O-])CCC[C@H]2O1	mol22322	O=C1C[C@@]2(C(=O)O)CCC[C@H]2O1
5.08	AttenGpKa training set	0	-1	O=C(O)C12CCC(CC1)CC2	O=C([O-])C12CCC(CC1)CC2	mol10910	O=C(O)C12CCC(CC1)CC2
4.05	AttenGpKa training set	0	-1	C[C@@H](CC(=O)O)C(F)(F)F	C[C@@H](CC(=O)[O-])C(F)(F)F	mol22324	CC(CC(=O)O)C(F)(F)F
4.49	AttenGpKa training set	0	-1	O=C(O)CCCC(F)(F)F	O=C([O-])CCCC(F)(F)F	mol22325	O=C(O)CCCC(F)(F)F
4.71	AttenGpKa training set	0	-1	O=C(O)CC[C@H]1CCCC1=O	O=C([O-])CC[C@H]1CCCC1=O	mol10452	O=C(O)CCC1CCCC1=O
4.89	AttenGpKa training set	0	-1	O=C(O)CCC1CCCCC1	O=C([O-])CCC1CCCCC1	mol14096	O=C(O)CCC1CCCCC1
5.2	AttenGpKa training set	0	-1	C[C@H]1CCC[C@](C)(C(=O)O)C1	C[C@H]1CCC[C@](C)(C(=O)[O-])C1	mol22330	CC1CCCC(C)(C(=O)O)C1
4.8	AttenGpKa training set	0	-1	C[C@H]1CCC[C@@H](CC(=O)O)C1	C[C@H]1CCC[C@@H](CC(=O)[O-])C1	mol22331	CC1CCCC(CC(=O)O)C1
5.2	AttenGpKa training set	0	-1	C[C@@H]1C[C@H](C)C[C@@H](C(=O)O)C1	C[C@@H]1C[C@H](C)C[C@@H](C(=O)[O-])C1	mol22334	CC1CC(C)CC(C(=O)O)C1
3.08	AttenGpKa training set	0	-1	O=C(O)[C@]12C[C@]([N+](=O)[O-])(C1)C2	O=C([O-])[C@]12C[C@]([N+](=O)[O-])(C1)C2	mol22337	O=C(O)C12CC([N+](=O)[O-])(C1)C2
4.55	AttenGpKa training set	0	-1	O=C(O)CC[C@@H]1CCOC1=O	O=C([O-])CC[C@@H]1CCOC1=O	mol9996	O=C(O)CCC1CCOC1=O
4.1	AttenGpKa training set	0	-1	CCOC(=O)[C@H]1C[C@@H]1C(=O)O	CCOC(=O)[C@H]1C[C@@H]1C(=O)[O-]	mol22338	CCOC(=O)[C@H]1C[C@@H]1C(=O)O
4.22	AttenGpKa training set	0	-1	CCOC(=O)[C@H]1C[C@H]1C(=O)O	CCOC(=O)[C@H]1C[C@H]1C(=O)[O-]	mol22339	CCOC(=O)[C@H]1C[C@H]1C(=O)O
5.73	AttenGpKa training set	0	-1	C=C(C)[C@H](C)C(C)(C)C(=O)O	C=C(C)[C@H](C)C(C)(C)C(=O)[O-]	mol22340	C=C(C)C(C)C(C)(C)C(=O)O
4.125	AttenGpKa training set	0	-1	O=C(O)C1(O)CCCCCC1	O=C([O-])C1(O)CCCCCC1	mol10465	O=C(O)C1(O)CCCCCC1
3.54	AttenGpKa training set	0	-1	O=C(O)COC1CCCCC1	O=C([O-])COC1CCCCC1	mol22341	O=C(O)COC1CCCCC1
4.8	AttenGpKa training set	0	-1	CC(C)(C)C(=O)CCC(=O)O	CC(C)(C)C(=O)CCC(=O)[O-]	mol22342	CC(C)(C)C(=O)CCC(=O)O
3.64	AttenGpKa training set	0	-1	C[C@H](OC1CCCC1)C(=O)O	C[C@H](OC1CCCC1)C(=O)[O-]	mol22343	CC(OC1CCCC1)C(=O)O
3.81	AttenGpKa training set	0	-1	O=C(O)[C@@H](O)C1CCCCC1	O=C([O-])[C@@H](O)C1CCCCC1	mol22344	O=C(O)C(O)C1CCCCC1
3.765	AttenGpKa training set	0	-1	CCCCCCCCC(=O)O	CCCCCCCCC(=O)[O-]	mol18553	CCCCCCCCC(=O)O
2.2	AttenGpKa training set	0	-1	CCOC(=O)CC(=O)C(=O)O	CCOC(=O)CC(=O)C(=O)[O-]	mol22345	CCOC(=O)CC(=O)C(=O)O
3.49	AttenGpKa training set	0	-1	C/C(=N\O)C(=O)NCC(=O)O,C/C(=[NH+]\O)C(=O)NCC(=O)[O-]	C/C(=N\[O-])C(=O)NCC(=O)O,C/C(=N\O)C(=O)NCC(=O)[O-]	mol22346	C/C(=N\O)C(=O)NCC(=O)O
10.13	AttenGpKa training set	-1	-2	C/C(=N\[O-])C(=O)NCC(=O)O,C/C(=N\O)C(=O)NCC(=O)[O-]	C/C(=N\[O-])C(=O)NCC(=O)[O-]	mol22346	C/C(=N\O)C(=O)NCC(=O)O
3.43	AttenGpKa training set	0	-1	O=C(O)CC#Cc1ccccc1	O=C([O-])CC#Cc1ccccc1	mol11176	O=C(O)CC#Cc1ccccc1
3.69	AttenGpKa training set	0	-1	O=C(O)C=C=Cc1ccccc1	O=C([O-])C=C=Cc1ccccc1	mol11175	O=C(O)C=C=Cc1ccccc1
4.5	AttenGpKa training set	0	-1	O=C(O)C1=CCc2ccccc21	O=C([O-])C1=CCc2ccccc21	mol22347	O=C(O)C1=CCc2ccccc21
11.2	AttenGpKa training set	-1	-2	O=C([O-])[C@H]1C=Cc2ccccc21	O=C([O-])[c-]1ccc2ccccc21	mol12718	O=C(O)C1C=Cc2ccccc21
15.2	AttenGpKa training set	-1	-2	O=C([O-])[C@H]1C=Cc2ccccc21	O=C([O-])[c-]1ccc2ccccc21	mol12718	O=C(O)C1C=Cc2ccccc21
4.6	AttenGpKa training set	0	-1	COC(=O)CCCCC(=O)O	COC(=O)CCCCC(=O)[O-]	mol22348	COC(=O)CCCCC(=O)O
3.43	AttenGpKa training set	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
4.89	AttenGpKa training set	0	-1	C[Si](C)(C)CCCC(=O)O	C[Si](C)(C)CCCC(=O)[O-]	mol13100	C[Si](C)(C)CCCC(=O)O
3.91	AttenGpKa training set	0	-1	C[C@H]([N+](=O)[O-])C(C)(C)C(=O)O	C[C@H]([N+](=O)[O-])C(C)(C)C(=O)[O-]	mol22350	CC([N+](=O)[O-])C(C)(C)C(=O)O
7.59	AttenGpKa training set	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
4.07	AttenGpKa training set	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
0.623333333	AttenGpKa training set	0	-1	O=C(O)C(Cl)(Cl)Cl	O=C([O-])C(Cl)(Cl)Cl	mol1928	O=C(O)C(Cl)(Cl)Cl
3.09	AttenGpKa training set	0	-1	O=C(O)C#COc1ccccc1	O=C([O-])C#COc1ccccc1	mol12555	O=C(O)C#COc1ccccc1
4.95	AttenGpKa training set	0	-1	O=C(O)[C@@H]1C[C@@H]1c1ccccc1	O=C([O-])[C@@H]1C[C@@H]1c1ccccc1	mol12719	O=C(O)[C@@H]1C[C@@H]1c1ccccc1
4.57	AttenGpKa training set	0	-1	O=C(O)[C@H]1C[C@@H]1c1ccccc1	O=C([O-])[C@H]1C[C@@H]1c1ccccc1	mol12720	O=C(O)[C@H]1C[C@@H]1c1ccccc1
3.74	AttenGpKa training set	0	-1	C/C(Br)=C\C(=O)O	C/C(Br)=C\C(=O)[O-]	mol22351	C/C(Br)=C\C(=O)O
3.98	AttenGpKa training set	0	-1	C/C(Br)=C/C(=O)O	C/C(Br)=C/C(=O)[O-]	mol22352	C/C(Br)=C/C(=O)O
4.09	AttenGpKa training set	0	-1	O=C(O)[C@H]1C[C@@H]1Br	O=C([O-])[C@H]1C[C@@H]1Br	mol22353	O=C(O)[C@H]1C[C@@H]1Br
4.09	AttenGpKa training set	0	-1	O=C(O)[C@@H]1C[C@@H]1Br	O=C([O-])[C@@H]1C[C@@H]1Br	mol16009	O=C(O)[C@@H]1C[C@@H]1Br
0.4	AttenGpKa training set	0	-1	O=C(O)C(F)(F)C(F)(F)F	O=C([O-])C(F)(F)C(F)(F)F	mol8997	O=C(O)C(F)(F)C(F)(F)F
2.5	AttenGpKa training set	0	-1	O=C(O)CCC(O)(O)C(=O)O	O=C(O)CCC(O)(O)C(=O)[O-],O=C([O-])CCC(O)(O)C(=O)O	mol22354	O=C(O)CCC(O)(O)C(=O)O
4.43	AttenGpKa training set	0	-1	C/C=C/C=C\C=C\C=C\C(=O)O	C/C=C/C=C\C=C\C=C\C(=O)[O-]	mol22356	C/C=C/C=C/C=C/C=C/C(=O)O
2.82	AttenGpKa training set	0	-1	O=C([O-])/C(=[NH+]\O)c1ccccc1,O=C(O)/C(=N\O)c1ccccc1	O=C(O)/C(=N\[O-])c1ccccc1,O=C([O-])/C(=N\O)c1ccccc1	mol22357	O=C(O)/C(=N\O)c1ccccc1
10.95	AttenGpKa training set	-1	-2	O=C(O)/C(=N\[O-])c1ccccc1,O=C([O-])/C(=N\O)c1ccccc1	O=C([O-])/C(=N\[O-])c1ccccc1	mol22357	O=C(O)/C(=N\O)c1ccccc1
1.81	AttenGpKa training set	0	-1	O=C([O-])/C(=[NH+]/O)c1ccccc1,O=C(O)/C(=N/O)c1ccccc1	O=C([O-])/C(=N/O)c1ccccc1,O=C(O)/C(=N/[O-])c1ccccc1	mol22358	O=C(O)/C(=N/O)c1ccccc1
11.63	AttenGpKa training set	-1	-2	O=C([O-])/C(=N/O)c1ccccc1,O=C(O)/C(=N/[O-])c1ccccc1	O=C([O-])/C(=N/[O-])c1ccccc1	mol22358	O=C(O)/C(=N/O)c1ccccc1
4.59	AttenGpKa training set	0	-1	O=C(O)CCCBr	O=C([O-])CCCBr	mol21795	O=C(O)CCCBr
2.97	AttenGpKa training set	0	-1	CC[C@@H](Br)C(=O)O	CC[C@@H](Br)C(=O)[O-]	mol21797	CCC(Br)C(=O)O
4.01	AttenGpKa training set	0	-1	C[C@H](Br)CC(=O)O	C[C@H](Br)CC(=O)[O-]	mol22359	CC(Br)CC(=O)O
2.51	AttenGpKa training set	0	-1	CCCS(=O)(=O)CC(=O)O	CCCS(=O)(=O)CC(=O)[O-]	mol22360	CCCS(=O)(=O)CC(=O)O
2.52	AttenGpKa training set	0	-1	CC(C)S(=O)(=O)CC(=O)O	CC(C)S(=O)(=O)CC(=O)[O-]	mol22361	CC(C)S(=O)(=O)CC(=O)O
2.45	AttenGpKa training set	0	-1	CCS(=O)(=O)[C@@H](C)C(=O)O	CCS(=O)(=O)[C@@H](C)C(=O)[O-]	mol22362	CCS(=O)(=O)C(C)C(=O)O
4.57	AttenGpKa training set	0	-1	O=C(O)CCC=C(Cl)Cl	O=C([O-])CCC=C(Cl)Cl	mol22365	O=C(O)CCC=C(Cl)Cl
3.49	AttenGpKa training set	0	-1	O=C(O)CSc1ccccc1	O=C([O-])CSc1ccccc1	mol10601	O=C(O)CSc1ccccc1
6.59	AttenGpKa training set	0	-1	O=C(O)/C=C/C=C/C=C/C(=O)O	O=C([O-])/C=C/C=C/C=C/C(=O)O	mol22366	O=C(O)/C=C/C=C/C=C/C(=O)O
5.01	AttenGpKa training set	0	-1	O=C(O)/C=C/C=C/C=C/C(=O)O	O=C([O-])/C=C/C=C/C=C/C(=O)O	mol22366	O=C(O)/C=C/C=C/C=C/C(=O)O
2.56	AttenGpKa training set	0	-1	CC(C)C(C#N)(C(=O)O)C(C)C	CC(C)C(C#N)(C(=O)[O-])C(C)C	mol11095	CC(C)C(C#N)(C(=O)O)C(C)C
3.51	AttenGpKa training set	0	-1	COC(=O)[C@]12C[C@](C(=O)O)(C1)C2	COC(=O)[C@]12C[C@](C(=O)[O-])(C1)C2	mol22371	COC(=O)C12CC(C(=O)O)(C1)C2
4.86	AttenGpKa training set	0	-1	O=C(O)CCC[C@H]1CCCC1=O	O=C([O-])CCC[C@H]1CCCC1=O	mol10911	O=C(O)CCCC1CCCC1=O
2.3	AttenGpKa training set	0	-1	O=C(O)/C(=N/O)c1cccs1,O=C([O-])/C(=[NH+]/O)c1cccs1	O=C(O)/C(=N/[O-])c1cccs1,O=C([O-])/C(=N/O)c1cccs1	mol22380	O=C(O)/C(=N/O)c1cccs1
4.75	AttenGpKa training set	0	-1	O=C(O)CCC[C@H]1CCOC1=O	O=C([O-])CCC[C@H]1CCOC1=O	mol10453	O=C(O)CCCC1CCOC1=O
3.64	AttenGpKa training set	0	-1	C[C@H](OC1CCCCC1)C(=O)O	C[C@H](OC1CCCCC1)C(=O)[O-]	mol22381	CC(OC1CCCCC1)C(=O)O
3.9	AttenGpKa training set	0	-1	O=C(O)COCC1CCCCC1	O=C([O-])COCC1CCCCC1	mol22382	O=C(O)COCC1CCCCC1
3.805	AttenGpKa training set	0	-1	CCCCCCCCCC(=O)O	CCCCCCCCCC(=O)[O-]	mol12863	CCCCCCCCCC(=O)O
3.07	AttenGpKa training set	0	-1	N#C/C(=C\C(=O)O)c1ccccc1	N#C/C(=C\C(=O)[O-])c1ccccc1	mol22384	N#C/C(=C\C(=O)O)c1ccccc1
3.54	AttenGpKa training set	0	-1	C/C(=N\O)C(=O)N[C@@H](C)C(=O)O,C/C(=[NH+]\O)C(=O)N[C@@H](C)C(=O)[O-]	C/C(=N\O)C(=O)N[C@@H](C)C(=O)[O-],C/C(=N\[O-])C(=O)N[C@@H](C)C(=O)O	mol22385	C/C(=N\O)C(=O)N[C@@H](C)C(=O)O
10.17	AttenGpKa training set	-1	-2	C/C(=N\O)C(=O)N[C@@H](C)C(=O)[O-],C/C(=N\[O-])C(=O)N[C@@H](C)C(=O)O	C/C(=N\[O-])C(=O)N[C@@H](C)C(=O)[O-]	mol22385	C/C(=N\O)C(=O)N[C@@H](C)C(=O)O
3.49	AttenGpKa training set	0	-1	O=C(O)CSC1CCCCC1	O=C([O-])CSC1CCCCC1	mol22386	O=C(O)CSC1CCCCC1
4.6	AttenGpKa training set	0	-1	CCOC(=O)CCCCC(=O)O	CCOC(=O)CCCCC(=O)[O-]	mol22387	CCOC(=O)CCCCC(=O)O
4.96	AttenGpKa training set	0	-1	C[Si](C)(C)CCCCC(=O)O	C[Si](C)(C)CCCCC(=O)[O-]	mol14050	C[Si](C)(C)CCCCC(=O)O
3.72	AttenGpKa training set	0	-1	CCOC(=O)/C(CC(=O)O)=N/O,CCOC(=O)/C(CC(=O)[O-])=[NH+]/O	CCOC(=O)/C(CC(=O)O)=N/[O-],CCOC(=O)/C(CC(=O)[O-])=N/O	mol22388	CCOC(=O)/C(CC(=O)O)=N/O
3.44	AttenGpKa training set	0	-1	N#CC[C@@H](C(=O)O)c1ccccc1	N#CC[C@@H](C(=O)[O-])c1ccccc1	mol13927	N#CCC(C(=O)O)c1ccccc1
1.98	AttenGpKa training set	-1	-2	O=C([O-])C(=N\[O-])/C(=[NH+]/O)C(=O)O,O=C([O-])C(=N\O)/C(=[NH+]/O)C(=O)[O-],O=C(O)C(=N\[O-])/C(=[NH+]/O)C(=O)[O-],O=C([O-])C(=N\O)/C(=N/O)C(=O)O,O=C(O)C(=N\[O-])/C(=N/O)C(=O)O	O=C([O-])C(=N\O)/C(=N/[O-])C(=O)O,O=C([O-])C(=N\[O-])/C(=N/O)C(=O)O,O=C(O)C(=N\[O-])/C(=N/[O-])C(=O)O,O=C([O-])C(=N\O)/C(=N/O)C(=O)[O-],O=C([O-])C(=N\[O-])/C(=[NH+]/O)C(=O)[O-]	mol22389	O=C(O)C(=N\O)/C(=N/O)C(=O)O
2.11	AttenGpKa training set	0	-1	O=C(O)C#CSc1ccccc1	O=C([O-])C#CSc1ccccc1	mol12527	O=C(O)C#CSc1ccccc1
2.5	AttenGpKa training set	0	-1	CCOC(=O)CC(O)(O)C(=O)O	CCOC(=O)CC(O)(O)C(=O)[O-]	mol22391	CCOC(=O)CC(O)(O)C(=O)O
4.68	AttenGpKa training set	0	-1	O=C(O)CCC(=O)c1ccccc1	O=C([O-])CCC(=O)c1ccccc1	mol22392	O=C(O)CCC(=O)c1ccccc1
3.72	AttenGpKa training set	0	-1	O=C(O)CC(=O)Nc1ccccc1	O=C([O-])CC(=O)Nc1ccccc1	mol22394	O=C(O)CC(=O)Nc1ccccc1
2.24	AttenGpKa training set	0	-1	O=C(O)/C(Cc1ccccc1)=N\O,O=C([O-])/C(Cc1ccccc1)=[NH+]\O	O=C(O)/C(Cc1ccccc1)=N\[O-],O=C([O-])/C(Cc1ccccc1)=N\O	mol22395	O=C(O)/C(Cc1ccccc1)=N\O
4.55	AttenGpKa training set	0	-1	N#C[C@]12CC[C@](C(=O)O)(CC1)CC2	N#C[C@]12CC[C@](C(=O)[O-])(CC1)CC2	mol11385	N#CC12CCC(C(=O)O)(CC1)CC2
4.72	AttenGpKa training set	0	-1	O=C(O)CCCCBr	O=C([O-])CCCCBr	mol22398	O=C(O)CCCCBr
3.25	AttenGpKa training set	0	-1	O=C(O)[C@]12C[C@](C(F)(F)F)(C1)C2	O=C([O-])[C@]12C[C@](C(F)(F)F)(C1)C2	mol22399	O=C(O)C12CC(C(F)(F)F)(C1)C2
2.52	AttenGpKa training set	0	-1	CC(C)S(=O)(=O)[C@@H](C)C(=O)O	CC(C)S(=O)(=O)[C@@H](C)C(=O)[O-]	mol22400	CC(C)S(=O)(=O)C(C)C(=O)O
2.51	AttenGpKa training set	0	-1	CCCS(=O)(=O)[C@H](C)C(=O)O	CCCS(=O)(=O)[C@H](C)C(=O)[O-]	mol22401	CCCS(=O)(=O)C(C)C(=O)O
4.06	AttenGpKa training set	0	-1	O=C(O)[C@H]1C[C@]1(F)c1ccccc1	O=C([O-])[C@H]1C[C@]1(F)c1ccccc1	mol22402	O=C(O)C1CC1(F)c1ccccc1
3.87	AttenGpKa training set	0	-1	O=C(O)[C@@](O)(CO)C[C@H](O)CO	O=C([O-])[C@@](O)(CO)C[C@H](O)CO	mol22403	O=C(O)[C@@](O)(CO)C[C@H](O)CO
5.0	AttenGpKa training set	0	-1	O=C(O)[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2	O=C([O-])[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2	mol13968	O=C(O)C12CC3CC(CC(C3)C1)C2
5.04	AttenGpKa training set	-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
3.73	AttenGpKa training set	0	-1	O=C(O)CSCc1ccccc1	O=C([O-])CSCc1ccccc1	mol11007	O=C(O)CSCc1ccccc1
5.64	AttenGpKa training set	0	-1	CC1(C)[C@@H]2CC[C@@]1(C)C[C@H]2C(=O)O	CC1(C)[C@@H]2CC[C@@]1(C)C[C@H]2C(=O)[O-]	mol22407	CC12CCC(C(C(=O)O)C1)C2(C)C
5.5	AttenGpKa training set	0	-1	CC1(C)[C@H]2CC[C@]1(C)[C@H](C(=O)O)C2	CC1(C)[C@H]2CC[C@]1(C)[C@H](C(=O)[O-])C2	mol22408	CC1(C)C2CCC1(C)C(C(=O)O)C2
4.88	AttenGpKa training set	0	-1	O=C(O)C[C@H]1CC[C@H]2OC(=O)C[C@@H]12	O=C([O-])C[C@H]1CC[C@H]2OC(=O)C[C@@H]12	mol22412	O=C(O)C[C@H]1CC[C@H]2OC(=O)C[C@@H]12
4.76	AttenGpKa training set	0	-1	O=C1OCC[C@H]2CC[C@@H](C(=O)O)[C@@H]12	O=C1OCC[C@H]2CC[C@@H](C(=O)[O-])[C@@H]12	mol22413	O=C1OCC[C@H]2CC[C@@H](C(=O)O)[C@@H]12
4.27	AttenGpKa training set	0	-1	O=C(O)C[C@H]1C(=O)O[C@@H]2CCC[C@@H]21	O=C([O-])C[C@H]1C(=O)O[C@@H]2CCC[C@@H]21	mol22414	O=C(O)CC1C(=O)O[C@@H]2CCC[C@H]12
3.171666667	AttenGpKa training set	0	-1	O=C(O)CI	O=C([O-])CI	mol1858	O=C(O)CI
3.7	AttenGpKa training set	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
3.99	AttenGpKa training set	0	-1	C[C@](C#N)(CC(=O)O)c1ccccc1	C[C@](C#N)(CC(=O)[O-])c1ccccc1	mol13260	CC(C#N)(CC(=O)O)c1ccccc1
3.92	AttenGpKa training set	0	-1	N#CCC[C@@H](C(=O)O)c1ccccc1	N#CCC[C@@H](C(=O)[O-])c1ccccc1	mol13269	N#CCCC(C(=O)O)c1ccccc1
3.91	AttenGpKa training set	0	-1	N#C[C@@H](CC(=O)O)Cc1ccccc1	N#C[C@@H](CC(=O)[O-])Cc1ccccc1	mol13270	N#CC(CC(=O)O)Cc1ccccc1
4.21	AttenGpKa training set	0	-1	O=C(O)CCC(Cl)(Cl)Cl	O=C([O-])CCC(Cl)(Cl)Cl	mol22429	O=C(O)CCC(Cl)(Cl)Cl
2.33	AttenGpKa training set	0	-1	O=C(O)[C@@H](O)C(Cl)(Cl)Cl	O=C([O-])[C@@H](O)C(Cl)(Cl)Cl	mol22431	O=C(O)C(O)C(Cl)(Cl)Cl
4.77	AttenGpKa training set	0	-1	O=C(O)CCCC(=O)c1ccccc1	O=C([O-])CCCC(=O)c1ccccc1	mol22433	O=C(O)CCCC(=O)c1ccccc1
4.701	AttenGpKa training set	0	-1	O=C(O)CCC(=O)Nc1ccccc1	O=C([O-])CCC(=O)Nc1ccccc1	mol22435	O=C(O)CCC(=O)Nc1ccccc1
4.7	AttenGpKa training set	0	-1	O=C(O)CC/C(=N/O)c1ccccc1,O=C([O-])CC/C(=[NH+]/O)c1ccccc1	O=C([O-])CC/C(=N/O)c1ccccc1,O=C(O)CC/C(=N/[O-])c1ccccc1	mol22436	O=C(O)CC/C(=N/O)c1ccccc1
3.225	AttenGpKa training set	0	-1	O=C(O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	O=C([O-])[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	mol16658	O=C(O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
6.59	AttenGpKa training set	0	-1	O=C(O)/C=C/C=C/C=C/C=C/C(=O)O	O=C([O-])/C=C/C=C/C=C/C=C/C(=O)O	mol22437	O=C(O)/C=C/C=C/C=C/C=C/C(=O)O
5.11	AttenGpKa training set	0	-1	O=C(O)/C=C/C=C/C=C/C=C/C(=O)O	O=C([O-])/C=C/C=C/C=C/C=C/C(=O)O	mol22437	O=C(O)/C=C/C=C/C=C/C=C/C(=O)O
5.268	AttenGpKa training set	0	-1	C[Si](C)(CC(=O)O)c1ccccc1	C[Si](C)(CC(=O)[O-])c1ccccc1	mol13843	C[Si](C)(CC(=O)O)c1ccccc1
2.002	AttenGpKa training set	0	-1	O=C(O)C#CI	O=C([O-])C#CI	mol15847	O=C(O)C#CI
3.75	AttenGpKa training set	0	-1	O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	mol3062	O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
3.526666667	AttenGpKa training set	0	-1	O=C(O)/C=C/I	O=C([O-])/C=C/I	mol9007	O=C(O)/C=C/I
2.74	AttenGpKa training set	0	-1	CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](O)[C@@H]2C(=O)O	CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](O)[C@@H]2C(=O)[O-]	mol22444	CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](O)[C@@H]2C(=O)O
2.05	AttenGpKa training set	0	-1	CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](O)[C@H]2C(=O)O	CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](O)[C@H]2C(=O)[O-]	mol22445	CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](O)[C@H]2C(=O)O
4.95	AttenGpKa training set	0	-1	O=C(O)CCCCCC1CCCCC1	O=C([O-])CCCCCC1CCCCC1	mol22453	O=C(O)CCCCCC1CCCCC1
3.16	AttenGpKa training set	0	-1	C[C@@H](I)C(=O)O	C[C@@H](I)C(=O)[O-]	mol15848	CC(I)C(=O)O
4.09	AttenGpKa training set	0	-1	O=C(O)CCI	O=C([O-])CCI	mol1930	O=C(O)CCI
4.85	AttenGpKa training set	0	-1	CCCCCCCCCCCC(=O)O	CCCCCCCCCCCC(=O)[O-]	mol780	CCCCCCCCCCCC(=O)O
3.87	AttenGpKa training set	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
4.64	AttenGpKa training set	0	-1	N#C[C@@H](CCCC(=O)O)c1ccccc1	N#C[C@@H](CCCC(=O)[O-])c1ccccc1	mol14324	N#CC(CCCC(=O)O)c1ccccc1
4.52	AttenGpKa training set	0	-1	O=C(O)CCCC(Cl)(Cl)Cl	O=C([O-])CCCC(Cl)(Cl)Cl	mol22461	O=C(O)CCCC(Cl)(Cl)Cl
3.16	AttenGpKa training set	0	-1	CC(C)(C(=O)O)C(C)([N+](=O)[O-])[N+](=O)[O-]	CC(C)(C(=O)[O-])C(C)([N+](=O)[O-])[N+](=O)[O-]	mol22462	CC(C)(C(=O)O)C(C)([N+](=O)[O-])[N+](=O)[O-]
5.222	AttenGpKa training set	0	-1	C[Si](C)(C)O[Si](C)(C)CC(=O)O	C[Si](C)(C)O[Si](C)(C)CC(=O)[O-]	mol22464	C[Si](C)(C)O[Si](C)(C)CC(=O)O
4.83	AttenGpKa training set	0	-1	O=C(O)CCCCC(=O)c1ccccc1	O=C([O-])CCCCC(=O)c1ccccc1	mol22465	O=C(O)CCCCC(=O)c1ccccc1
3.9	AttenGpKa training set	0	-1	C/C(I)=C/C(=O)O	C/C(I)=C/C(=O)[O-]	mol22468	C/C(I)=C/C(=O)O
3.77	AttenGpKa training set	0	-1	C/C(I)=C\C(=O)O	C/C(I)=C\C(=O)[O-]	mol22469	C/C(I)=C\C(=O)O
4.08	AttenGpKa training set	1	0	C[N+](C)(C)[C@]12CC[C@](C(=O)O)(CC1)CC2	C[N+](C)(C)[C@]12CC[C@](C(=O)[O-])(CC1)CC2	mol22470	C[N+](C)(C)C12CCC(C(=O)O)(CC1)CC2
0.64	AttenGpKa training set	0	-1	O=C(O)C(F)(F)C(F)(F)C(F)(F)F	O=C([O-])C(F)(F)C(F)(F)C(F)(F)F	mol22472	O=C(O)C(F)(F)C(F)(F)C(F)(F)F
2.95	AttenGpKa training set	0	-1	CC(C)(Oc1ccc(Cl)cc1)C(=O)O	CC(C)(Oc1ccc(Cl)cc1)C(=O)[O-]	mol22473	CC(C)(Oc1ccc(Cl)cc1)C(=O)O
3.45	AttenGpKa training set	0	-1	O=C(O)CNS(=O)(=O)c1ccccc1,O=C([O-])C[NH2+]S(=O)(=O)c1ccccc1	O=C([O-])CNS(=O)(=O)c1ccccc1,O=C(O)C[N-]S(=O)(=O)c1ccccc1	mol13257	O=C(O)CNS(=O)(=O)c1ccccc1
1.48	AttenGpKa training set	0	-1	O=C(O)C(Br)Br	O=C([O-])C(Br)Br	mol1759	O=C(O)C(Br)Br
3.7	AttenGpKa training set	0	-1	C[C@@H](CS)C(=O)N1CCC[C@@H]1C(=O)O	C[C@@H](CS)C(=O)N1CCC[C@@H]1C(=O)[O-],C[C@@H](C[S-])C(=O)N1CCC[C@@H]1C(=O)O	mol22474	CC(CS)C(=O)N1CCCC1C(=O)O
9.8	AttenGpKa training set	-1	-2	C[C@@H](CS)C(=O)N1CCC[C@@H]1C(=O)[O-],C[C@@H](C[S-])C(=O)N1CCC[C@@H]1C(=O)O	C[C@@H](C[S-])C(=O)N1CCC[C@@H]1C(=O)[O-]	mol22474	CC(CS)C(=O)N1CCCC1C(=O)O
4.75	AttenGpKa training set	0	-1	N#C[C@@H](CCCCC(=O)O)c1ccccc1	N#C[C@@H](CCCCC(=O)[O-])c1ccccc1	mol14461	N#CC(CCCCC(=O)O)c1ccccc1
5.5	AttenGpKa training set	0	-1	C[C@H]1c2cccc(O)c2C(=O)[C@H]1CC(=O)O	C[C@H]1c2cccc(O)c2C(=O)[C@H]1CC(=O)[O-],C[C@H]1c2cccc([O-])c2C(=O)[C@H]1CC(=O)O	mol22476	CC1c2cccc(O)c2C(=O)C1CC(=O)O
9.6	AttenGpKa training set	-1	-2	C[C@H]1c2cccc(O)c2C(=O)[C@H]1CC(=O)[O-],C[C@H]1c2cccc([O-])c2C(=O)[C@H]1CC(=O)O	C[C@H]1c2cccc([O-])c2C(=O)[C@H]1CC(=O)[O-]	mol22476	CC1c2cccc(O)c2C(=O)C1CC(=O)O
2.93	AttenGpKa training set	0	-1	O=C(O)C1(O)c2ccccc2-c2ccccc21	O=C([O-])C1(O)c2ccccc2-c2ccccc21	mol667	O=C(O)C1(O)c2ccccc2-c2ccccc21
3.05	AttenGpKa training set	0	-1	O=C(O)C(O)(c1ccccc1)c1ccccc1	O=C([O-])C(O)(c1ccccc1)c1ccccc1	mol1273	O=C(O)C(O)(c1ccccc1)c1ccccc1
1.48	AttenGpKa training set	0	-1	CC(Br)(Br)C(=O)O	CC(Br)(Br)C(=O)[O-]	mol1760	CC(Br)(Br)C(=O)O
2.17	AttenGpKa training set	0	-1	O=C(O)[C@H](Br)CBr	O=C([O-])[C@H](Br)CBr	mol22482	O=C(O)C(Br)CBr
4.62	AttenGpKa training set	0	-1	O=C(O)[C@]12CC[C@](Br)(CC1)CC2	O=C([O-])[C@]12CC[C@](Br)(CC1)CC2	mol11083	O=C(O)C12CCC(Br)(CC1)CC2
3.21	AttenGpKa training set	0	-1	CSCC[C@H](NC(=O)/C(C)=[NH+]/O)C(=O)[O-],CSCC[C@H](NC(=O)/C(C)=N/O)C(=O)O	CSCC[C@H](NC(=O)/C(C)=N/[O-])C(=O)O,CSCC[C@H](NC(=O)/C(C)=N/O)C(=O)[O-]	mol22484	CSCC[C@H](NC(=O)/C(C)=N/O)C(=O)O
10.12	AttenGpKa training set	-1	-2	CSCC[C@H](NC(=O)/C(C)=N/[O-])C(=O)O,CSCC[C@H](NC(=O)/C(C)=N/O)C(=O)[O-]	CSCC[C@H](NC(=O)/C(C)=N/[O-])C(=O)[O-]	mol22484	CSCC[C@H](NC(=O)/C(C)=N/O)C(=O)O
4.79	AttenGpKa training set	0	-1	NC(=O)[C@@H](CCCCC(=O)O)c1ccccc1	NC(=O)[C@@H](CCCCC(=O)[O-])c1ccccc1	mol15261	NC(=O)C(CCCCC(=O)O)c1ccccc1
4.18	AttenGpKa training set	0	-1	O=C(O)CCC(F)(F)C(F)(F)C(F)(F)F	O=C([O-])CCC(F)(F)C(F)(F)C(F)(F)F	mol22486	O=C(O)CCC(F)(F)C(F)(F)C(F)(F)F
5.02	AttenGpKa training set	0	-1	CCCCCCCCCCCCCCC(=O)O	CCCCCCCCCCCCCCC(=O)[O-]	mol15121	CCCCCCCCCCCCCCC(=O)O
3.14	AttenGpKa training set	1	0	C/C(=[NH+]\O)C(=O)N[C@H](C(=O)O)c1ccccc1	C/C(=[NH+]\O)C(=O)N[C@H](C(=O)[O-])c1ccccc1,C/C(=N\O)C(=O)N[C@H](C(=O)O)c1ccccc1	mol22489	C/C(=N\O)C(=O)N[C@H](C(=O)O)c1ccccc1
10.19	AttenGpKa training set	-1	-2	C/C(=N\[O-])C(=O)N[C@H](C(=O)O)c1ccccc1,C/C(=N\O)C(=O)N[C@H](C(=O)[O-])c1ccccc1	C/C(=N\[O-])C(=O)N[C@H](C(=O)[O-])c1ccccc1	mol22489	C/C(=N\O)C(=O)N[C@H](C(=O)O)c1ccccc1
0.89	AttenGpKa training set	0	-1	O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	mol22494	O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
8.28	AttenGpKa training set	0	-1	CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O	CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)[O-]	mol22502	CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O
5.75	AttenGpKa training set	0	-1	CCCCCCCCCCCCCCCCCC(=O)O	CCCCCCCCCCCCCCCCCC(=O)[O-]	mol14773	CCCCCCCCCCCCCCCCCC(=O)O
3.69	AttenGpKa training set	0	-1	CC(=O)N(c1cccc2ccccc12)[C@H](C)C(=O)O	CC(=O)N(c1cccc2ccccc12)[C@H](C)C(=O)[O-]	mol22508	CC(=O)N(c1cccc2ccccc12)C(C)C(=O)O
3.63	AttenGpKa training set	0	-1	CC(=O)N(c1ccc2ccccc2c1)[C@H](C)C(=O)O	CC(=O)N(c1ccc2ccccc2c1)[C@H](C)C(=O)[O-]	mol22509	CC(=O)N(c1ccc2ccccc2c1)C(C)C(=O)O
0.69	AttenGpKa training set	0	-1	O=C(O)C(Br)(Br)Br	O=C([O-])C(Br)(Br)Br	mol1806	O=C(O)C(Br)(Br)Br
3.875	AttenGpKa training set	0	-1	O=C(O)[C@H]1C[C@]1(F)c1cccc(S(F)(F)(F)(F)F)c1	O=C([O-])[C@H]1C[C@]1(F)c1cccc(S(F)(F)(F)(F)F)c1	mol22514	O=C(O)C1CC1(F)c1cccc(S(F)(F)(F)(F)F)c1
3.785	AttenGpKa training set	0	-1	O=C(O)[C@H]1C[C@]1(F)c1ccc(S(F)(F)(F)(F)F)cc1	O=C([O-])[C@H]1C[C@]1(F)c1ccc(S(F)(F)(F)(F)F)cc1	mol22515	O=C(O)C1CC1(F)c1ccc(S(F)(F)(F)(F)F)cc1
4.3	AttenGpKa training set	0	-1	O=C(O)CSC(c1ccccc1)(c1ccccc1)c1ccccc1	O=C([O-])CSC(c1ccccc1)(c1ccccc1)c1ccccc1	mol14620	O=C(O)CSC(c1ccccc1)(c1ccccc1)c1ccccc1
3.13	AttenGpKa training set	0	-1	O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	mol22523	O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
1.246666667	AttenGpKa training set	0	-1	O=C(O)C(=O)O	O=C([O-])C(=O)O	mol2014	O=C(O)C(=O)O
4.213333333	AttenGpKa training set	-1	-2	O=C([O-])C(=O)O	O=C([O-])C(=O)[O-]	mol2014	O=C(O)C(=O)O
5.5275	AttenGpKa training set	-1	-2	O=C([O-])CC(=O)O	O=C([O-])CC(=O)[O-]	mol1887	O=C(O)CC(=O)O
2.8975	AttenGpKa training set	0	-1	O=C(O)CC(=O)O	O=C([O-])CC(=O)O	mol1887	O=C(O)CC(=O)O
2.2282	AttenGpKa training set	-1	-2	O=C([O-])C#CC(=O)O	O=C([O-])C#CC(=O)[O-]	mol9117	O=C(O)C#CC(=O)O
0.8906	AttenGpKa training set	0	-1	O=C(O)C#CC(=O)O	O=C([O-])C#CC(=O)O	mol9117	O=C(O)C#CC(=O)O
6.063333333	AttenGpKa training set	-1	-2	O=C([O-])/C=C\C(=O)O	O=C([O-])/C=C\C(=O)[O-]	mol1364	O=C(O)/C=C\C(=O)O
1.8475	AttenGpKa training set	0	-1	O=C(O)/C=C\C(=O)O	O=C([O-])/C=C\C(=O)O	mol1364	O=C(O)/C=C\C(=O)O
3.1465	AttenGpKa training set	-1	-2	O=C([O-])/C=C/C(=O)O	O=C([O-])/C=C/C(=O)[O-]	mol9122	O=C(O)/C=C/C(=O)O
4.44275	AttenGpKa training set	-1	-2	O=C([O-])/C=C/C(=O)O	O=C([O-])/C=C/C(=O)[O-]	mol9122	O=C(O)/C=C/C(=O)O
3.35	AttenGpKa training set	0	-1	COC(=O)CC(=O)O	COC(=O)CC(=O)[O-]	mol22524	COC(=O)CC(=O)O
5.4925	AttenGpKa training set	-1	-2	O=C([O-])CCC(=O)O	O=C([O-])CCC(=O)[O-]	mol2334	O=C(O)CCC(=O)O
4.13	AttenGpKa training set	0	-1	O=C(O)CCC(=O)O	O=C([O-])CCC(=O)O	mol2334	O=C(O)CCC(=O)O
3.01	AttenGpKa training set	0	-1	CC(C(=O)O)C(=O)O	CC(C(=O)[O-])C(=O)O	mol9130	CC(C(=O)O)C(=O)O
5.61	AttenGpKa training set	-1	-2	CC(C(=O)[O-])C(=O)O	CC(C(=O)[O-])C(=O)[O-]	mol9130	CC(C(=O)O)C(=O)O
1.89	AttenGpKa training set	0	-1	O=C(O)C#CCC(=O)O	O=C(O)C#CCC(=O)[O-],O=C([O-])C#CCC(=O)O	mol22525	O=C(O)C#CCC(=O)O
4.8	AttenGpKa training set	-1	-2	C/C(=C\C(=O)O)C(=O)[O-],C/C(=C\C(=O)[O-])C(=O)O	C/C(=C\C(=O)[O-])C(=O)[O-]	mol22526	C/C(=C\C(=O)O)C(=O)O
3.09	AttenGpKa training set	0	-1	C/C(=C\C(=O)O)C(=O)O	C/C(=C\C(=O)O)C(=O)[O-],C/C(=C\C(=O)[O-])C(=O)O	mol22526	C/C(=C\C(=O)O)C(=O)O
5.105	AttenGpKa training set	-1	-2	O=C([O-])[C@@H]1C[C@H]1C(=O)O	O=C([O-])[C@@H]1C[C@H]1C(=O)[O-]	mol9316	O=C(O)[C@@H]1C[C@H]1C(=O)O
3.725	AttenGpKa training set	0	-1	O=C(O)[C@@H]1C[C@H]1C(=O)O	O=C([O-])[C@@H]1C[C@H]1C(=O)O	mol9316	O=C(O)[C@@H]1C[C@H]1C(=O)O
6.56	AttenGpKa training set	-1	-2	O=C(O)[C@H]1C[C@H]1C(=O)[O-]	O=C([O-])[C@H]1C[C@H]1C(=O)[O-]	mol9315	O=C(O)[C@H]1C[C@H]1C(=O)O
3.445	AttenGpKa training set	0	-1	O=C(O)[C@H]1C[C@H]1C(=O)O	O=C(O)[C@H]1C[C@H]1C(=O)[O-]	mol9315	O=C(O)[C@H]1C[C@H]1C(=O)O
5.505	AttenGpKa training set	-1	-2	C=C(CC(=O)O)C(=O)[O-],C=C(CC(=O)[O-])C(=O)O	C=C(CC(=O)[O-])C(=O)[O-]	mol9313	C=C(CC(=O)O)C(=O)O
3.875	AttenGpKa training set	-1	-2	C=C(CC(=O)O)C(=O)[O-],C=C(CC(=O)[O-])C(=O)O	C=C(CC(=O)[O-])C(=O)[O-]	mol9313	C=C(CC(=O)O)C(=O)O
4.25	AttenGpKa training set	-1	-2	O=C(O)/C=C/CC(=O)[O-],O=C([O-])/C=C/CC(=O)O	O=C([O-])/C=C/CC(=O)[O-]	mol22527	O=C(O)/C=C/CC(=O)O
6.115	AttenGpKa training set	-1	-2	C/C(=C/C(=O)[O-])C(=O)O,C/C(=C/C(=O)O)C(=O)[O-]	C/C(=C/C(=O)[O-])C(=O)[O-]	mol9314	C/C(=C/C(=O)O)C(=O)O
2.375	AttenGpKa training set	0	-1	C/C(=C/C(=O)O)C(=O)O	C/C(=C/C(=O)[O-])C(=O)O,C/C(=C/C(=O)O)C(=O)[O-]	mol9314	C/C(=C/C(=O)O)C(=O)O
2.145	AttenGpKa training set	-1	-2	O=C([O-])[C@@H]1O[C@H]1C(=O)O	O=C([O-])[C@@H]1O[C@H]1C(=O)[O-]	mol22529	O=C(O)[C@@H]1O[C@H]1C(=O)O
3.305	AttenGpKa training set	-1	-2	O=C([O-])[C@@H]1O[C@H]1C(=O)O	O=C([O-])[C@@H]1O[C@H]1C(=O)[O-]	mol22529	O=C(O)[C@@H]1O[C@H]1C(=O)O
2.015	AttenGpKa training set	0	-1	O=C(O)[C@H]1O[C@H]1C(=O)O	O=C(O)[C@H]1O[C@H]1C(=O)[O-]	mol13565	O=C(O)[C@H]1O[C@H]1C(=O)O
3.985	AttenGpKa training set	-1	-2	O=C(O)[C@H]1O[C@H]1C(=O)[O-]	O=C([O-])[C@H]1O[C@H]1C(=O)[O-]	mol13565	O=C(O)[C@H]1O[C@H]1C(=O)O
2.15	AttenGpKa training set	0	-1	O=C(O)/C=C(/O)C(=O)O	O=C(O)/C=C(/O)C(=O)[O-],O=C(O)/C=C(/[O-])C(=O)O,O=C([O-])/C=C(/O)C(=O)O	mol22530	O=C(O)/C=C(/O)C(=O)O
4.06	AttenGpKa training set	-1	-2	O=C(O)/C=C(/O)C(=O)[O-],O=C(O)/C=C(/[O-])C(=O)O,O=C([O-])/C=C(/O)C(=O)O	O=C([O-])/C=C(/O)C(=O)[O-],O=C(O)/C=C(/[O-])C(=O)[O-],O=C([O-])/C=C(/[O-])C(=O)O	mol22530	O=C(O)/C=C(/O)C(=O)O
3.89	AttenGpKa training set	-1	-2	O=C(O)CC(=O)C(=O)[O-],O=C([O-])CC(=O)C(=O)O	O=C([O-])CC(=O)C(=O)[O-]	mol9123	O=C(O)CC(=O)C(=O)O
2.22	AttenGpKa training set	0	-1	O=C(O)CC(=O)C(=O)O	O=C(O)CC(=O)C(=O)[O-],O=C([O-])CC(=O)C(=O)O	mol9123	O=C(O)CC(=O)C(=O)O
4.49	AttenGpKa training set	-1	-2	CC(C)(C(=O)[O-])C(=O)O	CC(C)(C(=O)[O-])C(=O)[O-]	mol755	CC(C)(C(=O)O)C(=O)O
5.935	AttenGpKa training set	-1	-2	CC(C)(C(=O)[O-])C(=O)O	CC(C)(C(=O)[O-])C(=O)[O-]	mol755	CC(C)(C(=O)O)C(=O)O
2.913333333	AttenGpKa training set	0	-1	CCC(C(=O)O)C(=O)O	CCC(C(=O)[O-])C(=O)O	mol9328	CCC(C(=O)O)C(=O)O
5.62	AttenGpKa training set	-1	-2	CCC(C(=O)[O-])C(=O)O	CCC(C(=O)[O-])C(=O)[O-]	mol9328	CCC(C(=O)O)C(=O)O
4.26	AttenGpKa training set	0	-1	COC(=O)CCC(=O)O	COC(=O)CCC(=O)[O-]	mol22531	COC(=O)CCC(=O)O
4.383333333	AttenGpKa training set	0	-1	O=C(O)CCCC(=O)O	O=C([O-])CCCC(=O)O	mol747	O=C(O)CCCC(=O)O
5.446666667	AttenGpKa training set	-1	-2	O=C([O-])CCCC(=O)O	O=C([O-])CCCC(=O)[O-]	mol747	O=C(O)CCCC(=O)O
5.05	AttenGpKa training set	-1	-2	O=C([O-])C[C@H](O)C(=O)O,O=C(O)C[C@H](O)C(=O)[O-]	O=C([O-])C[C@H](O)C(=O)[O-]	mol9131	O=C(O)CC(O)C(=O)O
3.46	AttenGpKa training set	0	-1	O=C(O)C[C@H](O)C(=O)O	O=C([O-])C[C@H](O)C(=O)O,O=C(O)C[C@H](O)C(=O)[O-]	mol9131	O=C(O)CC(O)C(=O)O
14.38	AttenGpKa training set	-2	-3	O=C([O-])C[C@H](O)C(=O)[O-]	O=C([O-])C[C-](O)C(=O)[O-],O=C(O)C[C-]([O-])C(=O)[O-],O=C([O-])C[C@H]([O-])C(=O)[O-],O=C([O-])C[C-]([O-])C(=O)O	mol9131	O=C(O)CC(O)C(=O)O
2.96	AttenGpKa training set	0	-1	O=C(O)COCC(=O)O	O=C([O-])COCC(=O)O	mol22532	O=C(O)COCC(=O)O
4.185	AttenGpKa training set	-1	-2	O=C([O-])COCC(=O)O	O=C([O-])COCC(=O)[O-]	mol22532	O=C(O)COCC(=O)O
1.0	AttenGpKa training set	0	-1	O=C(O)C(O)(O)C(=O)O	O=C([O-])C(O)(O)C(=O)O	mol22533	O=C(O)C(O)(O)C(=O)O
13.19	AttenGpKa training set	-3	-4	O=C([O-])C([O-])([O-])C(=O)O,O=C([O-])C([O-])(O)C(=O)[O-]	O=C([O-])C([O-])([O-])C(=O)[O-]	mol22533	O=C(O)C(O)(O)C(=O)O
5.28	AttenGpKa training set	-1	-2	O=C([O-])[C@H]1C[C@H](C(=O)O)C1	O=C([O-])[C@H]1C[C@H](C(=O)[O-])C1	mol9563	O=C(O)[C@H]1C[C@H](C(=O)O)C1
3.81	AttenGpKa training set	0	-1	O=C(O)[C@H]1C[C@H](C(=O)O)C1	O=C([O-])[C@H]1C[C@H](C(=O)O)C1	mol9563	O=C(O)[C@H]1C[C@H](C(=O)O)C1
3.93	AttenGpKa training set	-1	-2	C[C@]1(C(=O)O)C[C@@H]1C(=O)[O-],C[C@]1(C(=O)[O-])C[C@@H]1C(=O)O	C[C@]1(C(=O)[O-])C[C@@H]1C(=O)[O-]	mol22534	C[C@]1(C(=O)O)C[C@@H]1C(=O)O
5.3	AttenGpKa training set	-1	-2	C[C@]1(C(=O)O)C[C@@H]1C(=O)[O-],C[C@]1(C(=O)[O-])C[C@@H]1C(=O)O	C[C@]1(C(=O)[O-])C[C@@H]1C(=O)[O-]	mol22534	C[C@]1(C(=O)O)C[C@@H]1C(=O)O
3.833333333	AttenGpKa training set	0	-1	O=C(O)[C@@H]1CC[C@H]1C(=O)O	O=C([O-])[C@@H]1CC[C@H]1C(=O)O	mol9561	O=C(O)[C@@H]1CC[C@H]1C(=O)O
5.596666667	AttenGpKa training set	-1	-2	O=C([O-])[C@@H]1CC[C@H]1C(=O)O	O=C([O-])[C@@H]1CC[C@H]1C(=O)[O-]	mol9561	O=C(O)[C@@H]1CC[C@H]1C(=O)O
5.31	AttenGpKa training set	-1	-2	O=C([O-])[C@H]1C[C@@H](C(=O)O)C1	O=C([O-])[C@H]1C[C@@H](C(=O)[O-])C1	mol9562	O=C(O)[C@H]1C[C@@H](C(=O)O)C1
4.03	AttenGpKa training set	0	-1	O=C(O)[C@H]1C[C@@H](C(=O)O)C1	O=C([O-])[C@H]1C[C@@H](C(=O)O)C1	mol9562	O=C(O)[C@H]1C[C@@H](C(=O)O)C1
3.67	AttenGpKa training set	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	AttenGpKa training set	-1	-2	C[C@]1(C(=O)[O-])C[C@H]1C(=O)O,C[C@]1(C(=O)O)C[C@H]1C(=O)[O-]	C[C@]1(C(=O)[O-])C[C@H]1C(=O)[O-]	mol9552	C[C@]1(C(=O)O)C[C@H]1C(=O)O
4.086666667	AttenGpKa training set	0	-1	O=C(O)[C@H]1CC[C@H]1C(=O)O	O=C([O-])[C@H]1CC[C@H]1C(=O)O	mol9560	O=C(O)[C@H]1CC[C@H]1C(=O)O
6.226666667	AttenGpKa training set	-1	-2	O=C([O-])[C@H]1CC[C@H]1C(=O)O	O=C([O-])[C@H]1CC[C@H]1C(=O)[O-]	mol9560	O=C(O)[C@H]1CC[C@H]1C(=O)O
2.1	AttenGpKa training set	0	-1	C[C@]1(C(=O)O)O[C@@H]1C(=O)O	C[C@]1(C(=O)[O-])O[C@@H]1C(=O)O,C[C@]1(C(=O)O)O[C@@H]1C(=O)[O-]	mol22535	C[C@]1(C(=O)O)O[C@@H]1C(=O)O
3.63	AttenGpKa training set	-1	-2	C[C@]1(C(=O)[O-])O[C@@H]1C(=O)O,C[C@]1(C(=O)O)O[C@@H]1C(=O)[O-]	C[C@]1(C(=O)[O-])O[C@@H]1C(=O)[O-]	mol22535	C[C@]1(C(=O)O)O[C@@H]1C(=O)O
2.38	AttenGpKa training set	0	-1	C[C@]1(C(=O)O)O[C@H]1C(=O)O	C[C@]1(C(=O)O)O[C@H]1C(=O)[O-],C[C@]1(C(=O)[O-])O[C@H]1C(=O)O	mol22536	C[C@]1(C(=O)O)O[C@H]1C(=O)O
4.14	AttenGpKa training set	-1	-2	C[C@]1(C(=O)O)O[C@H]1C(=O)[O-],C[C@]1(C(=O)[O-])O[C@H]1C(=O)O	C[C@]1(C(=O)[O-])O[C@H]1C(=O)[O-]	mol22536	C[C@]1(C(=O)O)O[C@H]1C(=O)O
3.2	AttenGpKa training set	-1	-2	O=C(O)C[C@@H]1O[C@@H]1C(=O)[O-],O=C([O-])C[C@@H]1O[C@@H]1C(=O)O	O=C([O-])C[C@@H]1O[C@@H]1C(=O)[O-]	mol22537	O=C(O)C[C@@H]1O[C@@H]1C(=O)O
5.29	AttenGpKa training set	-1	-2	O=C(O)C[C@@H]1O[C@@H]1C(=O)[O-],O=C([O-])C[C@@H]1O[C@@H]1C(=O)O	O=C([O-])C[C@@H]1O[C@@H]1C(=O)[O-]	mol22537	O=C(O)C[C@@H]1O[C@@H]1C(=O)O
3.94	AttenGpKa training set	-1	-2	C[C@@H](C(=O)[O-])[C@@H](C)C(=O)O	C[C@@H](C(=O)[O-])[C@@H](C)C(=O)[O-]	mol9580	CC(C(=O)O)C(C)C(=O)O
6.2	AttenGpKa training set	0	-1	C[C@@H](C(=O)O)[C@@H](C)C(=O)O	C[C@@H](C(=O)[O-])[C@@H](C)C(=O)O	mol9580	CC(C(=O)O)C(C)C(=O)O
2.86	AttenGpKa training set	0	-1	CCC(C)(C(=O)O)C(=O)O	CCC(C)(C(=O)[O-])C(=O)O	mol9583	CCC(C)(C(=O)O)C(=O)O
6.41	AttenGpKa training set	-1	-2	CCC(C)(C(=O)[O-])C(=O)O	CCC(C)(C(=O)[O-])C(=O)[O-]	mol9583	CCC(C)(C(=O)O)C(=O)O
2.935	AttenGpKa training set	0	-1	CC(C)C(C(=O)O)C(=O)O	CC(C)C(C(=O)[O-])C(=O)O	mol9584	CC(C)C(C(=O)O)C(=O)O
5.84	AttenGpKa training set	-1	-2	CC(C)C(C(=O)[O-])C(=O)O	CC(C)C(C(=O)[O-])C(=O)[O-]	mol9584	CC(C)C(C(=O)O)C(=O)O
2.985	AttenGpKa training set	0	-1	CCCC(C(=O)O)C(=O)O	CCCC(C(=O)[O-])C(=O)O	mol9585	CCCC(C(=O)O)C(=O)O
5.76	AttenGpKa training set	-1	-2	CCCC(C(=O)[O-])C(=O)O	CCCC(C(=O)[O-])C(=O)[O-]	mol9585	CCCC(C(=O)O)C(=O)O
3.77	AttenGpKa training set	-1	-2	C[C@H](C(=O)[O-])[C@@H](C)C(=O)O	C[C@H](C(=O)[O-])[C@@H](C)C(=O)[O-]	mol22538	C[C@H](C(=O)O)[C@@H](C)C(=O)O
5.94	AttenGpKa training set	0	-1	C[C@H](C(=O)O)[C@@H](C)C(=O)O	C[C@H](C(=O)[O-])[C@@H](C)C(=O)O	mol22538	C[C@H](C(=O)O)[C@@H](C)C(=O)O
4.3	AttenGpKa training set	0	-1	CC(CC(=O)O)CC(=O)O	CC(CC(=O)[O-])CC(=O)O	mol9582	CC(CC(=O)O)CC(=O)O
5.83	AttenGpKa training set	-1	-2	CC(CC(=O)[O-])CC(=O)O	CC(CC(=O)[O-])CC(=O)[O-]	mol9582	CC(CC(=O)O)CC(=O)O
4.42	AttenGpKa training set	0	-1	O=C(O)CCCCC(=O)O	O=C([O-])CCCCC(=O)O	mol750	O=C(O)CCCCC(=O)O
5.395	AttenGpKa training set	0	-1	O=C(O)CCCCC(=O)O	O=C([O-])CCCCC(=O)O	mol750	O=C(O)CCCCC(=O)O
5.37	AttenGpKa training set	-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
4.6	AttenGpKa training set	0	-1	C[C@H](CCC(=O)O)C(=O)O	C[C@H](CCC(=O)O)C(=O)[O-],C[C@H](CCC(=O)[O-])C(=O)O	mol9581	CC(CCC(=O)O)C(=O)O
1.52	AttenGpKa training set	0	-1	O=C(O)/C(O)=C(/O)C(=O)O	O=C([O-])/C(O)=C(/O)C(=O)O,O=C(O)/C([O-])=C(/O)C(=O)O	mol22539	O=C(O)/C(O)=C(/O)C(=O)O
3.4	AttenGpKa training set	-1	-2	O=C([O-])/C(O)=C(/O)C(=O)O,O=C(O)/C([O-])=C(/O)C(=O)O	O=C([O-])/C([O-])=C(/O)C(=O)O,O=C(O)/C([O-])=C(/[O-])C(=O)O,O=C([O-])/C(O)=C(/O)C(=O)[O-],O=C(O)/C([O-])=C(/O)C(=O)[O-]	mol22539	O=C(O)/C(O)=C(/O)C(=O)O
1.345	AttenGpKa training set	0	-1	O=C(O)/C(O)=C(\O)C(=O)O	O=C([O-])/C(O)=C(\O)C(=O)O,O=C(O)/C([O-])=C(\O)C(=O)O	mol22540	O=C(O)/C(O)=C(\O)C(=O)O
3.48	AttenGpKa training set	-1	-2	O=C([O-])/C(O)=C(\O)C(=O)O,O=C(O)/C([O-])=C(\O)C(=O)O	O=C([O-])/C([O-])=C(\O)C(=O)O,O=C(O)/C([O-])=C(\[O-])C(=O)O,O=C([O-])/C(O)=C(\O)C(=O)[O-],O=C(O)/C([O-])=C(\O)C(=O)[O-]	mol22540	O=C(O)/C(O)=C(\O)C(=O)O
3.81	AttenGpKa training set	-1	-2	O=C([O-])/C=C(\Cl)C(=O)O,O=C(O)/C=C(\Cl)C(=O)[O-]	O=C([O-])/C=C(\Cl)C(=O)[O-]	mol22541	O=C(O)/C=C(\Cl)C(=O)O
1.7	AttenGpKa training set	0	-1	O=C(O)/C=C(\Cl)C(=O)O	O=C([O-])/C=C(\Cl)C(=O)O,O=C(O)/C=C(\Cl)C(=O)[O-]	mol22541	O=C(O)/C=C(\Cl)C(=O)O
1.72	AttenGpKa training set	0	-1	O=C(O)/C=C(/Cl)C(=O)O	O=C([O-])/C=C(/Cl)C(=O)O,O=C(O)/C=C(/Cl)C(=O)[O-]	mol22542	O=C(O)/C=C(/Cl)C(=O)O
3.86	AttenGpKa training set	-1	-2	O=C([O-])/C=C(/Cl)C(=O)O,O=C(O)/C=C(/Cl)C(=O)[O-]	O=C([O-])/C=C(/Cl)C(=O)[O-]	mol22542	O=C(O)/C=C(/Cl)C(=O)O
10.65333333	AttenGpKa training set	-2	-3	O=C([O-])C[C@H]([S-])C(=O)O,O=C(O)C[C@H]([S-])C(=O)[O-],O=C([O-])C[C@H](S)C(=O)[O-]	O=C([O-])C[C@H]([S-])C(=O)[O-]	mol9195	O=C(O)CC(S)C(=O)O
4.6225	AttenGpKa training set	-1	-2	O=C(O)C[C@H](S)C(=O)[O-],O=C(O)C[C@H]([S-])C(=O)O,O=C([O-])C[C@H](S)C(=O)O	O=C([O-])C[C@H]([S-])C(=O)O,O=C(O)C[C@H]([S-])C(=O)[O-],O=C([O-])C[C@H](S)C(=O)[O-]	mol9195	O=C(O)CC(S)C(=O)O
3.27	AttenGpKa training set	0	-1	O=C(O)C[C@H](S)C(=O)O	O=C(O)C[C@H](S)C(=O)[O-],O=C(O)C[C@H]([S-])C(=O)O,O=C([O-])C[C@H](S)C(=O)O	mol9195	O=C(O)CC(S)C(=O)O
3.233333333	AttenGpKa training set	0	-1	O=C(O)CSCC(=O)O	O=C([O-])CSCC(=O)O	mol9196	O=C(O)CSCC(=O)O
4.363333333	AttenGpKa training set	-1	-2	O=C([O-])CSCC(=O)O	O=C([O-])CSCC(=O)[O-]	mol9196	O=C(O)CSCC(=O)O
4.45	AttenGpKa training set	0	-1	O=C(O)[C@@H](O)[C@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@H](O)C(=O)O	mol22543	O=C(O)[C@@H](O)[C@H](O)C(=O)O
3.03	AttenGpKa training set	0	-1	O=C(O)[C@@H](O)[C@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@H](O)C(=O)O	mol22543	O=C(O)[C@@H](O)[C@H](O)C(=O)O
14.14	AttenGpKa training set	-3	-4	O=C([O-])[C-](O)[C-](O)C(=O)O,O=C(O)[C-]([O-])[C-](O)C(=O)O,O=C(O)[C-](O)[C@H]([O-])C(=O)[O-],O=C([O-])[C-](O)[C@H]([O-])C(=O)O,O=C([O-])[C@@H]([O-])[C@H](O)C(=O)[O-],O=C(O)[C-]([O-])[C@H](O)C(=O)[O-],O=C([O-])[C-]([O-])[C@H](O)C(=O)O,O=C([O-])[C-](O)[C@H](O)C(=O)[O-],O=C([O-])[C@@H]([O-])[C@H]([O-])C(=O)O,O=C(O)[C-]([O-])[C@H]([O-])C(=O)O	O=C([O-])[C-]([O-])[C@H](O)C(=O)[O-],O=C(O)[C-]([O-])[C-](O)C(=O)[O-],O=C(O)[C-]([O-])[C@H]([O-])C(=O)[O-],O=C([O-])[C-](O)[C@H]([O-])C(=O)[O-],O=C(O)[C-]([O-])[C-]([O-])C(=O)O,O=C([O-])[C@@H]([O-])[C@H]([O-])C(=O)[O-],O=C([O-])[C-]([O-])[C-](O)C(=O)O,O=C([O-])[C-]([O-])[C@H]([O-])C(=O)O,O=C([O-])[C-](O)[C-](O)C(=O)[O-]	mol22543	O=C(O)[C@@H](O)[C@H](O)C(=O)O
4.92	AttenGpKa training set	0	-1	O=C(O)[C@@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@@H](O)C(=O)O	mol22544	O=C(O)[C@@H](O)[C@@H](O)C(=O)O
3.29	AttenGpKa training set	0	-1	O=C(O)[C@@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@@H](O)C(=O)O	mol22544	O=C(O)[C@@H](O)[C@@H](O)C(=O)O
13.97	AttenGpKa training set	-3	-4	O=C([O-])[C-](O)[C@@H]([O-])C(=O)O,O=C([O-])[C@@H]([O-])[C@@H]([O-])C(=O)O,O=C([O-])[C-](O)[C-](O)C(=O)O,O=C(O)[C-]([O-])[C-](O)C(=O)O,O=C(O)[C-]([O-])[C@@H]([O-])C(=O)O,O=C(O)[C-]([O-])[C@@H](O)C(=O)[O-],O=C(O)[C-](O)[C@H]([O-])C(=O)[O-],O=C([O-])[C-]([O-])[C@@H](O)C(=O)O,O=C([O-])[C-](O)[C@H](O)C(=O)[O-],O=C([O-])[C@@H](O)[C@@H]([O-])C(=O)[O-]	O=C(O)[C-]([O-])[C-](O)C(=O)[O-],O=C(O)[C-]([O-])[C@H]([O-])C(=O)[O-],O=C([O-])[C@@H]([O-])[C@@H]([O-])C(=O)[O-],O=C([O-])[C-]([O-])[C@@H]([O-])C(=O)O,O=C(O)[C-]([O-])[C-]([O-])C(=O)O,O=C([O-])[C-]([O-])[C@@H](O)C(=O)[O-],O=C([O-])[C-](O)[C@@H]([O-])C(=O)[O-],O=C([O-])[C-]([O-])[C-](O)C(=O)O,O=C([O-])[C-](O)[C-](O)C(=O)[O-]	mol22544	O=C(O)[C@@H](O)[C@@H](O)C(=O)O
2.99	AttenGpKa training set	0	-1	O=C(O)[C@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@H](O)[C@@H](O)C(=O)O	mol22545	O=C(O)[C@H](O)[C@@H](O)C(=O)O
4.4	AttenGpKa training set	0	-1	O=C(O)[C@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@H](O)[C@@H](O)C(=O)O	mol22545	O=C(O)[C@H](O)[C@@H](O)C(=O)O
14.14	AttenGpKa training set	-3	-4	O=C(O)[C-](O)[C@@H]([O-])C(=O)[O-],O=C([O-])[C-](O)[C@@H]([O-])C(=O)O,O=C([O-])[C-](O)[C-](O)C(=O)O,O=C(O)[C-]([O-])[C@@H]([O-])C(=O)O,O=C(O)[C-]([O-])[C-](O)C(=O)O,O=C([O-])[C-](O)[C@@H](O)C(=O)[O-],O=C([O-])[C@H]([O-])[C@@H]([O-])C(=O)O,O=C([O-])[C@H]([O-])[C@@H](O)C(=O)[O-],O=C([O-])[C-]([O-])[C@@H](O)C(=O)O,O=C(O)[C-]([O-])[C@@H](O)C(=O)[O-]	O=C(O)[C-]([O-])[C-](O)C(=O)[O-],O=C([O-])[C-]([O-])[C@@H]([O-])C(=O)O,O=C(O)[C-]([O-])[C-]([O-])C(=O)O,O=C([O-])[C-]([O-])[C@@H](O)C(=O)[O-],O=C([O-])[C-](O)[C@@H]([O-])C(=O)[O-],O=C([O-])[C-]([O-])[C-](O)C(=O)O,O=C(O)[C-]([O-])[C@@H]([O-])C(=O)[O-],O=C([O-])[C@H]([O-])[C@@H]([O-])C(=O)[O-],O=C([O-])[C-](O)[C-](O)C(=O)[O-]	mol22545	O=C(O)[C@H](O)[C@@H](O)C(=O)O
5.1	AttenGpKa training set	-1	-2	O=C([O-])C1=CC[C@@H](C(=O)O)C1,O=C(O)C1=CC[C@@H](C(=O)[O-])C1	O=C([O-])C1=CC[C@@H](C(=O)[O-])C1	mol9976	O=C(O)C1=CCC(C(=O)O)C1
4.27	AttenGpKa training set	-1	-2	O=C([O-])C1=CC[C@@H](C(=O)O)C1,O=C(O)C1=CC[C@@H](C(=O)[O-])C1	O=C([O-])C1=CC[C@@H](C(=O)[O-])C1	mol9976	O=C(O)C1=CCC(C(=O)O)C1
5.92	AttenGpKa training set	-1	-2	O=C(O)C1=CCC[C@@H]1C(=O)[O-],O=C([O-])C1=CCC[C@@H]1C(=O)O	O=C([O-])C1=CCC[C@@H]1C(=O)[O-]	mol9977	O=C(O)C1=CCCC1C(=O)O
4.03	AttenGpKa training set	-1	-2	O=C(O)C1=CCC[C@@H]1C(=O)[O-],O=C([O-])C1=CCC[C@@H]1C(=O)O	O=C([O-])C1=CCC[C@@H]1C(=O)[O-]	mol9977	O=C(O)C1=CCCC1C(=O)O
3.69	AttenGpKa training set	0	-1	C[C@@H]1[C@@H](C(=O)O)[C@@]1(C)C(=O)O	C[C@@H]1[C@@H](C(=O)[O-])[C@@]1(C)C(=O)O,C[C@@H]1[C@@H](C(=O)O)[C@@]1(C)C(=O)[O-]	mol22546	C[C@@H]1[C@@H](C(=O)O)[C@@]1(C)C(=O)O
6.82	AttenGpKa training set	-1	-2	C[C@@H]1[C@@H](C(=O)[O-])[C@@]1(C)C(=O)O,C[C@@H]1[C@@H](C(=O)O)[C@@]1(C)C(=O)[O-]	C[C@@H]1[C@@H](C(=O)[O-])[C@@]1(C)C(=O)[O-]	mol22546	C[C@@H]1[C@@H](C(=O)O)[C@@]1(C)C(=O)O
4.4	AttenGpKa training set	0	-1	O=C(O)[C@@H]1CC[C@@H](C(=O)O)C1	O=C([O-])[C@@H]1CC[C@@H](C(=O)O)C1	mol22547	O=C(O)[C@@H]1CC[C@@H](C(=O)O)C1
5.45	AttenGpKa training set	0	-1	O=C(O)[C@@H]1CC[C@@H](C(=O)O)C1	O=C([O-])[C@@H]1CC[C@@H](C(=O)O)C1	mol22547	O=C(O)[C@@H]1CC[C@@H](C(=O)O)C1
4.23	AttenGpKa training set	0	-1	O=C(O)[C@@H]1CC[C@H](C(=O)O)C1	O=C([O-])[C@@H]1CC[C@H](C(=O)O)C1	mol14090	O=C(O)[C@@H]1CC[C@H](C(=O)O)C1
5.53	AttenGpKa training set	0	-1	O=C(O)[C@@H]1CC[C@H](C(=O)O)C1	O=C([O-])[C@@H]1CC[C@H](C(=O)O)C1	mol14090	O=C(O)[C@@H]1CC[C@H](C(=O)O)C1
3.78	AttenGpKa training set	-1	-2	CC1(C)[C@H](C(=O)[O-])[C@H]1C(=O)O	CC1(C)[C@H](C(=O)[O-])[C@H]1C(=O)[O-]	mol22548	CC1(C)[C@H](C(=O)O)[C@H]1C(=O)O
5.24	AttenGpKa training set	-1	-2	CC1(C)[C@H](C(=O)[O-])[C@H]1C(=O)O	CC1(C)[C@H](C(=O)[O-])[C@H]1C(=O)[O-]	mol22548	CC1(C)[C@H](C(=O)O)[C@H]1C(=O)O
3.7	AttenGpKa training set	0	-1	C[C@]1(C(=O)O)C[C@]1(C)C(=O)O	C[C@]1(C(=O)[O-])C[C@]1(C)C(=O)O	mol22549	C[C@]1(C(=O)O)C[C@]1(C)C(=O)O
5.24	AttenGpKa training set	-1	-2	C[C@]1(C(=O)[O-])C[C@]1(C)C(=O)O	C[C@]1(C(=O)[O-])C[C@]1(C)C(=O)[O-]	mol22549	C[C@]1(C(=O)O)C[C@]1(C)C(=O)O
4.06	AttenGpKa training set	-1	-2	C[C@@]1(C(=O)[O-])C[C@]1(C)C(=O)O	C[C@@]1(C(=O)[O-])C[C@]1(C)C(=O)[O-]	mol22550	C[C@@]1(C(=O)O)C[C@]1(C)C(=O)O
6.56	AttenGpKa training set	-1	-2	C[C@@]1(C(=O)[O-])C[C@]1(C)C(=O)O	C[C@@]1(C(=O)[O-])C[C@]1(C)C(=O)[O-]	mol22550	C[C@@]1(C(=O)O)C[C@]1(C)C(=O)O
4.23	AttenGpKa training set	-1	-2	C[C@@H]1[C@H](C(=O)[O-])[C@@]1(C)C(=O)O,C[C@@H]1[C@H](C(=O)O)[C@@]1(C)C(=O)[O-]	C[C@@H]1[C@H](C(=O)[O-])[C@@]1(C)C(=O)[O-]	mol22551	C[C@@H]1[C@H](C(=O)O)[C@@]1(C)C(=O)O
5.65	AttenGpKa training set	-1	-2	C[C@@H]1[C@H](C(=O)[O-])[C@@]1(C)C(=O)O,C[C@@H]1[C@H](C(=O)O)[C@@]1(C)C(=O)[O-]	C[C@@H]1[C@H](C(=O)[O-])[C@@]1(C)C(=O)[O-]	mol22551	C[C@@H]1[C@H](C(=O)O)[C@@]1(C)C(=O)O
3.93	AttenGpKa training set	-1	-2	C[C@H]1[C@H](C(=O)O)[C@@]1(C)C(=O)[O-],C[C@H]1[C@H](C(=O)[O-])[C@@]1(C)C(=O)O	C[C@H]1[C@H](C(=O)[O-])[C@@]1(C)C(=O)[O-]	mol22552	C[C@H]1[C@H](C(=O)O)[C@@]1(C)C(=O)O
5.51	AttenGpKa training set	-1	-2	C[C@H]1[C@H](C(=O)O)[C@@]1(C)C(=O)[O-],C[C@H]1[C@H](C(=O)[O-])[C@@]1(C)C(=O)O	C[C@H]1[C@H](C(=O)[O-])[C@@]1(C)C(=O)[O-]	mol22552	C[C@H]1[C@H](C(=O)O)[C@@]1(C)C(=O)O
3.09	AttenGpKa training set	0	-1	C[C@H]1[C@@H](C(=O)O)[C@@]1(C)C(=O)O	C[C@H]1[C@@H](C(=O)O)[C@@]1(C)C(=O)[O-],C[C@H]1[C@@H](C(=O)[O-])[C@@]1(C)C(=O)O	mol22553	C[C@H]1[C@@H](C(=O)O)[C@@]1(C)C(=O)O
7.91	AttenGpKa training set	-1	-2	C[C@H]1[C@@H](C(=O)O)[C@@]1(C)C(=O)[O-],C[C@H]1[C@@H](C(=O)[O-])[C@@]1(C)C(=O)O	C[C@H]1[C@@H](C(=O)[O-])[C@@]1(C)C(=O)[O-]	mol22553	C[C@H]1[C@@H](C(=O)O)[C@@]1(C)C(=O)O
6.54	AttenGpKa training set	-1	-2	O=C([O-])[C@H]1CCC[C@H]1C(=O)O	O=C([O-])[C@H]1CCC[C@H]1C(=O)[O-]	mol9992	O=C(O)[C@H]1CCC[C@H]1C(=O)O
4.395	AttenGpKa training set	-1	-2	O=C([O-])[C@H]1CCC[C@H]1C(=O)O	O=C([O-])[C@H]1CCC[C@H]1C(=O)[O-]	mol9992	O=C(O)[C@H]1CCC[C@H]1C(=O)O
4.015	AttenGpKa training set	0	-1	O=C(O)[C@@H]1CCC[C@H]1C(=O)O	O=C([O-])[C@@H]1CCC[C@H]1C(=O)O	mol9993	O=C(O)[C@@H]1CCC[C@H]1C(=O)O
5.95	AttenGpKa training set	-1	-2	O=C([O-])[C@@H]1CCC[C@H]1C(=O)O	O=C([O-])[C@@H]1CCC[C@H]1C(=O)[O-]	mol9993	O=C(O)[C@@H]1CCC[C@H]1C(=O)O
7.24	AttenGpKa training set	-1	-2	CCC(CC)(C(=O)[O-])C(=O)O	CCC(CC)(C(=O)[O-])C(=O)[O-]	mol10016	CCC(CC)(C(=O)O)C(=O)O
2.21	AttenGpKa training set	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
4.29	AttenGpKa training set	0	-1	CCC(CC(=O)O)CC(=O)O	CCC(CC(=O)[O-])CC(=O)O	mol22554	CCC(CC(=O)O)CC(=O)O
6.33	AttenGpKa training set	-1	-2	CCC(CC(=O)[O-])CC(=O)O	CCC(CC(=O)[O-])CC(=O)[O-]	mol22554	CCC(CC(=O)O)CC(=O)O
7.04	AttenGpKa training set	-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
2.92	AttenGpKa training set	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
4.485	AttenGpKa training set	0	-1	O=C(O)CCCCCC(=O)O	O=C([O-])CCCCCC(=O)O	mol10013	O=C(O)CCCCCC(=O)O
5.405	AttenGpKa training set	0	-1	O=C(O)CCCCCC(=O)O	O=C([O-])CCCCCC(=O)O	mol10013	O=C(O)CCCCCC(=O)O
3.766666667	AttenGpKa training set	0	-1	CC(C)(CC(=O)O)CC(=O)O	CC(C)(CC(=O)[O-])CC(=O)O	mol10014	CC(C)(CC(=O)O)CC(=O)O
6.363333333	AttenGpKa training set	-1	-2	CC(C)(CC(=O)[O-])CC(=O)O	CC(C)(CC(=O)[O-])CC(=O)[O-]	mol10014	CC(C)(CC(=O)O)CC(=O)O
4.55	AttenGpKa training set	0	-1	COC(=O)[C@H](O)[C@@H](O)C(=O)O	COC(=O)[C@H](O)[C@@H](O)C(=O)[O-]	mol22555	COC(=O)C(O)C(O)C(=O)O
2.85	AttenGpKa training set	-1	-2	O=C([O-])C1=CCC=C(C(=O)O)O1	O=C([O-])C1=CCC=C(C(=O)[O-])O1	mol22556	O=C(O)C1=CCC=C(C(=O)O)O1
4.05	AttenGpKa training set	-1	-2	O=C([O-])C1=CCC=C(C(=O)O)O1	O=C([O-])C1=CCC=C(C(=O)[O-])O1	mol22556	O=C(O)C1=CCC=C(C(=O)O)O1
6.79	AttenGpKa training set	-1	-2	O=C(O)[C@H]1CC=CC[C@H]1C(=O)[O-]	O=C([O-])[C@H]1CC=CC[C@H]1C(=O)[O-]	mol10443	O=C(O)[C@H]1CC=CC[C@H]1C(=O)O
3.89	AttenGpKa training set	0	-1	O=C(O)[C@H]1CC=CC[C@H]1C(=O)O	O=C(O)[C@H]1CC=CC[C@H]1C(=O)[O-]	mol10443	O=C(O)[C@H]1CC=CC[C@H]1C(=O)O
5.77	AttenGpKa training set	-1	-2	O=C([O-])C1=C(C(=O)O)CCCC1	O=C([O-])C1=C(C(=O)[O-])CCCC1	mol10441	O=C(O)C1=C(C(=O)O)CCCC1
3.155	AttenGpKa training set	0	-1	O=C(O)C1=C(C(=O)O)CCCC1	O=C([O-])C1=C(C(=O)O)CCCC1	mol10441	O=C(O)C1=C(C(=O)O)CCCC1
5.81	AttenGpKa training set	-1	-2	O=C([O-])[C@H]1CC=CC[C@@H]1C(=O)O	O=C([O-])[C@H]1CC=CC[C@@H]1C(=O)[O-]	mol22557	O=C(O)C1CC=CC[C@@H]1C(=O)O
3.95	AttenGpKa training set	0	-1	O=C(O)[C@H]1CC=CC[C@@H]1C(=O)O	O=C([O-])[C@H]1CC=CC[C@@H]1C(=O)O	mol22557	O=C(O)C1CC=CC[C@@H]1C(=O)O
5.34	AttenGpKa training set	-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
3.59	AttenGpKa training set	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
5.6	AttenGpKa training set	-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
3.9	AttenGpKa training set	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
4.44	AttenGpKa training set	0	-1	O=C(O)[C@H]1CC[C@@H](C(=O)O)CC1	O=C([O-])[C@H]1CC[C@@H](C(=O)O)CC1	mol22558	O=C(O)[C@H]1CC[C@@H](C(=O)O)CC1
5.79	AttenGpKa training set	0	-1	O=C(O)[C@H]1CC[C@@H](C(=O)O)CC1	O=C([O-])[C@H]1CC[C@@H](C(=O)O)CC1	mol22558	O=C(O)[C@H]1CC[C@@H](C(=O)O)CC1
4.23	AttenGpKa training set	-1	-2	C[C@H]1[C@](C)(C(=O)[O-])[C@]1(C)C(=O)O	C[C@H]1[C@](C)(C(=O)[O-])[C@]1(C)C(=O)[O-]	mol22559	C[C@H]1[C@](C)(C(=O)O)[C@]1(C)C(=O)O
6.74	AttenGpKa training set	-1	-2	C[C@H]1[C@](C)(C(=O)[O-])[C@]1(C)C(=O)O	C[C@H]1[C@](C)(C(=O)[O-])[C@]1(C)C(=O)[O-]	mol22559	C[C@H]1[C@](C)(C(=O)O)[C@]1(C)C(=O)O
4.1	AttenGpKa training set	0	-1	O=C(O)[C@@H]1CCC[C@H](C(=O)O)C1	O=C([O-])[C@@H]1CCC[C@H](C(=O)O)C1	mol22560	O=C(O)[C@@H]1CCC[C@H](C(=O)O)C1
5.46	AttenGpKa training set	-1	-2	O=C([O-])[C@@H]1CCC[C@H](C(=O)O)C1	O=C([O-])[C@@H]1CCC[C@H](C(=O)[O-])C1	mol22560	O=C(O)[C@@H]1CCC[C@H](C(=O)O)C1
6.825	AttenGpKa training set	-1	-2	O=C(O)[C@H]1CCCC[C@H]1C(=O)[O-]	O=C([O-])[C@H]1CCCC[C@H]1C(=O)[O-]	mol10457	O=C(O)[C@H]1CCCC[C@H]1C(=O)O
4.39	AttenGpKa training set	0	-1	O=C(O)[C@H]1CCCC[C@H]1C(=O)O	O=C(O)[C@H]1CCCC[C@H]1C(=O)[O-]	mol10457	O=C(O)[C@H]1CCCC[C@H]1C(=O)O
3.77	AttenGpKa training set	0	-1	CC1[C@](C)(C(=O)O)[C@@]1(C)C(=O)O	CC1[C@](C)(C(=O)[O-])[C@@]1(C)C(=O)O	mol22561	CC1[C@](C)(C(=O)O)[C@@]1(C)C(=O)O
5.42	AttenGpKa training set	-1	-2	CC1[C@](C)(C(=O)[O-])[C@@]1(C)C(=O)O	CC1[C@](C)(C(=O)[O-])[C@@]1(C)C(=O)[O-]	mol22561	CC1[C@](C)(C(=O)O)[C@@]1(C)C(=O)O
4.24	AttenGpKa training set	0	-1	O=C(O)[C@@H]1CCCC[C@H]1C(=O)O	O=C([O-])[C@@H]1CCCC[C@H]1C(=O)O	mol10458	O=C(O)[C@@H]1CCCC[C@H]1C(=O)O
5.995	AttenGpKa training set	-1	-2	O=C([O-])[C@@H]1CCCC[C@H]1C(=O)O	O=C([O-])[C@@H]1CCCC[C@H]1C(=O)[O-]	mol10458	O=C(O)[C@@H]1CCCC[C@H]1C(=O)O
4.18	AttenGpKa training set	0	-1	O=C(O)[C@H]1CC[C@H](C(=O)O)CC1	O=C([O-])[C@H]1CC[C@H](C(=O)O)CC1	mol22562	O=C(O)[C@H]1CC[C@H](C(=O)O)CC1
5.42	AttenGpKa training set	0	-1	O=C(O)[C@H]1CC[C@H](C(=O)O)CC1	O=C([O-])[C@H]1CC[C@H](C(=O)O)CC1	mol22562	O=C(O)[C@H]1CC[C@H](C(=O)O)CC1
4.31	AttenGpKa training set	0	-1	O=C(O)[C@@H]1CCC[C@@H](C(=O)O)C1	O=C([O-])[C@@H]1CCC[C@@H](C(=O)O)C1	mol22563	O=C(O)[C@@H]1CCC[C@@H](C(=O)O)C1
5.73	AttenGpKa training set	-1	-2	O=C([O-])[C@@H]1CCC[C@@H](C(=O)O)C1	O=C([O-])[C@@H]1CCC[C@@H](C(=O)[O-])C1	mol22563	O=C(O)[C@@H]1CCC[C@@H](C(=O)O)C1
2.78	AttenGpKa training set	0	-1	O=C(O)/C=C(/CC(=O)O)C(=O)O	O=C([O-])/C=C(/CC(=O)O)C(=O)O,O=C(O)/C=C(/CC(=O)O)C(=O)[O-],O=C(O)/C=C(/CC(=O)[O-])C(=O)O	mol22564	O=C(O)/C=C(/CC(=O)O)C(=O)O
4.41	AttenGpKa training set	-2	-3	O=C([O-])/C=C(/CC(=O)[O-])C(=O)O,O=C([O-])/C=C(/CC(=O)O)C(=O)[O-],O=C(O)/C=C(/CC(=O)[O-])C(=O)[O-]	O=C([O-])/C=C(/CC(=O)[O-])C(=O)[O-]	mol22564	O=C(O)/C=C(/CC(=O)O)C(=O)O
6.21	AttenGpKa training set	-2	-3	O=C([O-])/C=C(/CC(=O)[O-])C(=O)O,O=C([O-])/C=C(/CC(=O)O)C(=O)[O-],O=C(O)/C=C(/CC(=O)[O-])C(=O)[O-]	O=C([O-])/C=C(/CC(=O)[O-])C(=O)[O-]	mol22564	O=C(O)/C=C(/CC(=O)O)C(=O)O
3.95	AttenGpKa training set	-1	-2	O=C1C[C@@H](C(=O)[O-])[C@H](C(=O)O)O1,O=C1C[C@@H](C(=O)O)[C@H](C(=O)[O-])O1	O=C1C[C@@H](C(=O)[O-])[C@H](C(=O)[O-])O1	mol9546	O=C1C[C@@H](C(=O)O)[C@H](C(=O)O)O1
2.13	AttenGpKa training set	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
4.5	AttenGpKa training set	-1	-2	O=C1C[C@@H](C(=O)[O-])[C@@H](C(=O)O)O1,O=C1C[C@@H](C(=O)O)[C@@H](C(=O)[O-])O1	O=C1C[C@@H](C(=O)[O-])[C@@H](C(=O)[O-])O1	mol12531	O=C1C[C@@H](C(=O)O)[C@@H](C(=O)O)O1
2.26	AttenGpKa training set	0	-1	O=C1C[C@@H](C(=O)O)[C@@H](C(=O)O)O1	O=C1C[C@@H](C(=O)[O-])[C@@H](C(=O)O)O1,O=C1C[C@@H](C(=O)O)[C@@H](C(=O)[O-])O1	mol12531	O=C1C[C@@H](C(=O)O)[C@@H](C(=O)O)O1
2.91	AttenGpKa training set	0	-1	O=C(O)/C=C(\CC(=O)O)C(=O)O	O=C([O-])/C=C(\CC(=O)O)C(=O)O,O=C(O)/C=C(\CC(=O)[O-])C(=O)O,O=C(O)/C=C(\CC(=O)O)C(=O)[O-]	mol22565	O=C(O)/C=C(\CC(=O)O)C(=O)O
4.33	AttenGpKa training set	-1	-2	O=C([O-])/C=C(\CC(=O)O)C(=O)O,O=C(O)/C=C(\CC(=O)[O-])C(=O)O,O=C(O)/C=C(\CC(=O)O)C(=O)[O-]	O=C([O-])/C=C(\CC(=O)O)C(=O)[O-],O=C(O)/C=C(\CC(=O)[O-])C(=O)[O-],O=C([O-])/C=C(\CC(=O)[O-])C(=O)O	mol22565	O=C(O)/C=C(\CC(=O)O)C(=O)O
6.16	AttenGpKa training set	-2	-3	O=C([O-])/C=C(\CC(=O)O)C(=O)[O-],O=C(O)/C=C(\CC(=O)[O-])C(=O)[O-],O=C([O-])/C=C(\CC(=O)[O-])C(=O)O	O=C([O-])/C=C(\CC(=O)[O-])C(=O)[O-]	mol22565	O=C(O)/C=C(\CC(=O)O)C(=O)O
4.52	AttenGpKa training set	0	-1	O=C(O)CCCCCCC(=O)O	O=C([O-])CCCCCCC(=O)O	mol10470	O=C(O)CCCCCCC(=O)O
5.385	AttenGpKa training set	0	-1	O=C(O)CCCCCCC(=O)O	O=C([O-])CCCCCCC(=O)O	mol10470	O=C(O)CCCCCCC(=O)O
5.51	AttenGpKa training set	-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
4.28	AttenGpKa training set	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
3.62	AttenGpKa training set	0	-1	CCC(C)(CC(=O)O)CC(=O)O	CCC(C)(CC(=O)[O-])CC(=O)O	mol22566	CCC(C)(CC(=O)O)CC(=O)O
6.7	AttenGpKa training set	-1	-2	CCC(C)(CC(=O)[O-])CC(=O)O	CCC(C)(CC(=O)[O-])CC(=O)[O-]	mol22566	CCC(C)(CC(=O)O)CC(=O)O
4.315	AttenGpKa training set	0	-1	CCCC(CC(=O)O)CC(=O)O	CCCC(CC(=O)[O-])CC(=O)O	mol10472	CCCC(CC(=O)O)CC(=O)O
5.925	AttenGpKa training set	-1	-2	CCCC(CC(=O)[O-])CC(=O)O	CCCC(CC(=O)[O-])CC(=O)[O-]	mol10472	CCCC(CC(=O)O)CC(=O)O
3.525	AttenGpKa training set	0	-1	CC(C)(C(=O)O)C(C)(C)C(=O)O	CC(C)(C(=O)[O-])C(C)(C)C(=O)O	mol10469	CC(C)(C(=O)O)C(C)(C)C(=O)O
7.345	AttenGpKa training set	-1	-2	CC(C)(C(=O)[O-])C(C)(C)C(=O)O	CC(C)(C(=O)[O-])C(C)(C)C(=O)[O-]	mol10469	CC(C)(C(=O)O)C(C)(C)C(=O)O
2.15	AttenGpKa training set	0	-1	CCCC(CC)(C(=O)O)C(=O)O	CCCC(CC)(C(=O)[O-])C(=O)O	mol22567	CCCC(CC)(C(=O)O)C(=O)O
7.43	AttenGpKa training set	-1	-2	CCCC(CC)(C(=O)[O-])C(=O)O	CCCC(CC)(C(=O)[O-])C(=O)[O-]	mol22567	CCCC(CC)(C(=O)O)C(=O)O
6.6	AttenGpKa training set	-1	-2	CC[C@H](C(=O)[O-])[C@H](CC)C(=O)O	CC[C@H](C(=O)[O-])[C@H](CC)C(=O)[O-]	mol22568	CCC(C(=O)O)C(CC)C(=O)O
3.51	AttenGpKa training set	0	-1	CC[C@H](C(=O)O)[C@H](CC)C(=O)O	CC[C@H](C(=O)[O-])[C@H](CC)C(=O)O	mol22568	CCC(C(=O)O)C(CC)C(=O)O
3.63	AttenGpKa training set	0	-1	CC[C@H](C(=O)O)[C@@H](CC)C(=O)O	CC[C@H](C(=O)O)[C@@H](CC)C(=O)[O-]	mol22569	CC[C@H](C(=O)O)[C@@H](CC)C(=O)O
6.46	AttenGpKa training set	-1	-2	CC[C@H](C(=O)O)[C@@H](CC)C(=O)[O-]	CC[C@H](C(=O)[O-])[C@@H](CC)C(=O)[O-]	mol22569	CC[C@H](C(=O)O)[C@@H](CC)C(=O)O
3.79	AttenGpKa training set	0	-1	N#C[C@H](CC(=O)O)c1ccccc1	N#C[C@H](CC(=O)[O-])c1ccccc1	mol13929	N#CC(CC(=O)O)c1ccccc1
3.67	AttenGpKa training set	0	-1	O=C(O)CC(CC(=O)O)C(=O)O	O=C(O)CC(CC(=O)O)C(=O)[O-],O=C([O-])CC(CC(=O)O)C(=O)O	mol9569	O=C(O)CC(CC(=O)O)C(=O)O
4.87	AttenGpKa training set	-2	-3	O=C([O-])CC(CC(=O)O)C(=O)[O-],O=C([O-])CC(CC(=O)[O-])C(=O)O	O=C([O-])CC(CC(=O)[O-])C(=O)[O-]	mol9569	O=C(O)CC(CC(=O)O)C(=O)O
6.38	AttenGpKa training set	-2	-3	O=C([O-])CC(CC(=O)O)C(=O)[O-],O=C([O-])CC(CC(=O)[O-])C(=O)O	O=C([O-])CC(CC(=O)[O-])C(=O)[O-]	mol9569	O=C(O)CC(CC(=O)O)C(=O)O
2.61	AttenGpKa training set	0	-1	C[C@H]1[C@H](C(=O)O)[C@@]1(Cl)C(=O)O	C[C@H]1[C@H](C(=O)[O-])[C@@]1(Cl)C(=O)O,C[C@H]1[C@H](C(=O)O)[C@@]1(Cl)C(=O)[O-]	mol22570	C[C@H]1[C@H](C(=O)O)[C@@]1(Cl)C(=O)O
4.46	AttenGpKa training set	-1	-2	C[C@H]1[C@H](C(=O)[O-])[C@@]1(Cl)C(=O)O,C[C@H]1[C@H](C(=O)O)[C@@]1(Cl)C(=O)[O-]	C[C@H]1[C@H](C(=O)[O-])[C@@]1(Cl)C(=O)[O-]	mol22570	C[C@H]1[C@H](C(=O)O)[C@@]1(Cl)C(=O)O
2.72	AttenGpKa training set	0	-1	C[C@]1(C(=O)O)C[C@]1(Cl)C(=O)O	C[C@]1(C(=O)[O-])C[C@]1(Cl)C(=O)O,C[C@]1(C(=O)O)C[C@]1(Cl)C(=O)[O-]	mol22571	C[C@]1(C(=O)O)C[C@]1(Cl)C(=O)O
4.27	AttenGpKa training set	-1	-2	C[C@]1(C(=O)[O-])C[C@]1(Cl)C(=O)O,C[C@]1(C(=O)O)C[C@]1(Cl)C(=O)[O-]	C[C@]1(C(=O)[O-])C[C@]1(Cl)C(=O)[O-]	mol22571	C[C@]1(C(=O)O)C[C@]1(Cl)C(=O)O
2.66	AttenGpKa training set	0	-1	C[C@@H]1[C@@H](C(=O)O)[C@@]1(Cl)C(=O)O	C[C@@H]1[C@@H](C(=O)[O-])[C@@]1(Cl)C(=O)O,C[C@@H]1[C@@H](C(=O)O)[C@@]1(Cl)C(=O)[O-]	mol22572	C[C@@H]1[C@@H](C(=O)O)[C@@]1(Cl)C(=O)O
5.41	AttenGpKa training set	-1	-2	C[C@@H]1[C@@H](C(=O)[O-])[C@@]1(Cl)C(=O)O,C[C@@H]1[C@@H](C(=O)O)[C@@]1(Cl)C(=O)[O-]	C[C@@H]1[C@@H](C(=O)[O-])[C@@]1(Cl)C(=O)[O-]	mol22572	C[C@@H]1[C@@H](C(=O)O)[C@@]1(Cl)C(=O)O
2.95	AttenGpKa training set	0	-1	C[C@]1(C(=O)O)C[C@@]1(Cl)C(=O)O	C[C@]1(C(=O)[O-])C[C@@]1(Cl)C(=O)O,C[C@]1(C(=O)O)C[C@@]1(Cl)C(=O)[O-]	mol22573	C[C@]1(C(=O)O)C[C@@]1(Cl)C(=O)O
5.25	AttenGpKa training set	-1	-2	C[C@]1(C(=O)[O-])C[C@@]1(Cl)C(=O)O,C[C@]1(C(=O)O)C[C@@]1(Cl)C(=O)[O-]	C[C@]1(C(=O)[O-])C[C@@]1(Cl)C(=O)[O-]	mol22573	C[C@]1(C(=O)O)C[C@@]1(Cl)C(=O)O
4.93	AttenGpKa training set	0	-1	O=C(O)CCSCCC(=O)O	O=C([O-])CCSCCC(=O)O	mol9790	O=C(O)CCSCCC(=O)O
3.87	AttenGpKa training set	0	-1	O=C(O)CCSCCC(=O)O	O=C([O-])CCSCCC(=O)O	mol9790	O=C(O)CCSCCC(=O)O
4.7	AttenGpKa training set	-1	-2	CO[C@@H](C(=O)[O-])[C@@H](OC)C(=O)O	CO[C@@H](C(=O)[O-])[C@@H](OC)C(=O)[O-]	mol22574	COC(C(=O)O)C(OC)C(=O)O
2.76	AttenGpKa training set	0	-1	CO[C@@H](C(=O)O)[C@@H](OC)C(=O)O	CO[C@@H](C(=O)[O-])[C@@H](OC)C(=O)O	mol22574	COC(C(=O)O)C(OC)C(=O)O
2.96	AttenGpKa training set	-1	-2	CO[C@H](C(=O)[O-])[C@@H](OC)C(=O)O	CO[C@H](C(=O)[O-])[C@@H](OC)C(=O)[O-]	mol22575	CO[C@H](C(=O)O)[C@@H](OC)C(=O)O
4.26	AttenGpKa training set	-1	-2	CO[C@H](C(=O)[O-])[C@@H](OC)C(=O)O	CO[C@H](C(=O)[O-])[C@@H](OC)C(=O)[O-]	mol22575	CO[C@H](C(=O)O)[C@@H](OC)C(=O)O
5.59	AttenGpKa training set	-1	-2	O=C([O-])C(C(=O)O)c1ccccc1	O=C([O-])C(C(=O)[O-])c1ccccc1	mol10850	O=C(O)C(C(=O)O)c1ccccc1
2.52	AttenGpKa training set	0	-1	O=C(O)C(C(=O)O)c1ccccc1	O=C([O-])C(C(=O)O)c1ccccc1	mol10850	O=C(O)C(C(=O)O)c1ccccc1
2.9	AttenGpKa training set	0	-1	O=C(O)[C@@H](S)[C@H](S)C(=O)O	O=C(O)[C@@H]([S-])[C@H](S)C(=O)O,O=C([O-])[C@@H](S)[C@H](S)C(=O)O	mol22576	O=C(O)[C@@H](S)[C@H](S)C(=O)O
4.5	AttenGpKa training set	-1	-2	O=C(O)[C@@H]([S-])[C@H](S)C(=O)O,O=C([O-])[C@@H](S)[C@H](S)C(=O)O	O=C([O-])[C@@H]([S-])[C@H](S)C(=O)O,O=C([O-])[C@@H](S)[C@H](S)C(=O)[O-],O=C(O)[C@@H]([S-])[C@H](S)C(=O)[O-],O=C(O)[C@@H]([S-])[C@H]([S-])C(=O)O	mol22576	O=C(O)[C@@H](S)[C@H](S)C(=O)O
8.89	AttenGpKa training set	-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	AttenGpKa training set	-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
2.71	AttenGpKa training set	0	-1	O=C(O)[C@H](S)[C@@H](S)C(=O)O	O=C(O)[C@H]([S-])[C@@H](S)C(=O)O,O=C([O-])[C@H](S)[C@@H](S)C(=O)O	mol9198	O=C(O)C(S)C(S)C(=O)O
3.48	AttenGpKa training set	-1	-2	O=C(O)[C@H]([S-])[C@@H](S)C(=O)O,O=C([O-])[C@H](S)[C@@H](S)C(=O)O	O=C([O-])[C@H](S)[C@@H](S)C(=O)[O-],O=C([O-])[C@H]([S-])[C@@H](S)C(=O)O,O=C(O)[C@H]([S-])[C@@H]([S-])C(=O)O,O=C(O)[C@H]([S-])[C@@H](S)C(=O)[O-]	mol9198	O=C(O)C(S)C(S)C(=O)O
2.88	AttenGpKa training set	0	-1	O=C(O)CSSCC(=O)O	O=C([O-])CSSCC(=O)O	mol9197	O=C(O)CSSCC(=O)O
3.81	AttenGpKa training set	0	-1	O=C(O)CSSCC(=O)O	O=C([O-])CSSCC(=O)O	mol9197	O=C(O)CSSCC(=O)O
6.77	AttenGpKa training set	-1	-2	O=C(O)[C@@H]1[C@H](C(=O)[O-])[C@@H]2C=C[C@H]1CC2	O=C([O-])[C@@H]1[C@H](C(=O)[O-])[C@@H]2C=C[C@H]1CC2	mol22577	O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]2C=C[C@H]1CC2
4.66	AttenGpKa training set	-1	-2	O=C(O)[C@@H]1[C@H](C(=O)[O-])[C@@H]2C=C[C@H]1CC2	O=C([O-])[C@@H]1[C@H](C(=O)[O-])[C@@H]2C=C[C@H]1CC2	mol22577	O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]2C=C[C@H]1CC2
6.63	AttenGpKa training set	-1	-2	O=C(O)[C@@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1C2	O=C([O-])[C@@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1C2	mol22578	O=C(O)[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1C2
4.46	AttenGpKa training set	-1	-2	O=C(O)[C@@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1C2	O=C([O-])[C@@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1C2	mol22578	O=C(O)[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1C2
5.74	AttenGpKa training set	-1	-2	O=C([O-])[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1C2	O=C([O-])[C@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1C2	mol22579	O=C(O)[C@H]1[C@H](C(=O)O)C2C=C[C@H]1C2
4.06	AttenGpKa training set	0	-1	O=C(O)[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1C2	O=C([O-])[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1C2	mol22579	O=C(O)[C@H]1[C@H](C(=O)O)C2C=C[C@H]1C2
7.04	AttenGpKa training set	-1	-2	O=C(O)[C@@H]1[C@H](C(=O)[O-])[C@@H]2C=C[C@H]1C2	O=C([O-])[C@@H]1[C@H](C(=O)[O-])[C@@H]2C=C[C@H]1C2	mol22580	O=C(O)[C@@H]1[C@H](C(=O)O)C2C=C[C@H]1C2
4.25	AttenGpKa training set	-1	-2	O=C(O)[C@@H]1[C@H](C(=O)[O-])[C@@H]2C=C[C@H]1C2	O=C([O-])[C@@H]1[C@H](C(=O)[O-])[C@@H]2C=C[C@H]1C2	mol22580	O=C(O)[C@@H]1[C@H](C(=O)O)C2C=C[C@H]1C2
1.88	AttenGpKa training set	-1	-2	O=C([O-])c1cc(=O)cc(C(=O)O)o1	O=C([O-])c1cc(=O)cc(C(=O)[O-])o1	mol9942	O=C(O)c1cc(=O)cc(C(=O)O)o1
2.32	AttenGpKa training set	-1	-2	O=C([O-])c1cc(=O)cc(C(=O)O)o1	O=C([O-])c1cc(=O)cc(C(=O)[O-])o1	mol9942	O=C(O)c1cc(=O)cc(C(=O)O)o1
2.78	AttenGpKa training set	-1	-2	CC1C=C(C(=O)[O-])OC(C(=O)O)=C1	CC1C=C(C(=O)[O-])OC(C(=O)[O-])=C1	mol22581	CC1C=C(C(=O)O)OC(C(=O)O)=C1
4.0	AttenGpKa training set	-1	-2	CC1C=C(C(=O)[O-])OC(C(=O)O)=C1	CC1C=C(C(=O)[O-])OC(C(=O)[O-])=C1	mol22581	CC1C=C(C(=O)O)OC(C(=O)O)=C1
6.72	AttenGpKa training set	-1	-2	O=C(O)[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)[O-]	O=C([O-])[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)[O-]	mol22582	O=C(O)[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)O
4.52	AttenGpKa training set	-1	-2	O=C(O)[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)[O-]	O=C([O-])[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)[O-]	mol22582	O=C(O)[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)O
5.66	AttenGpKa training set	-1	-2	O=C([O-])[C@@H]1[C@H]2CC[C@H](C2)[C@H]1C(=O)O	O=C([O-])[C@@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)[O-]	mol22583	O=C(O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)O
4.07	AttenGpKa training set	0	-1	O=C(O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)O	O=C([O-])[C@@H]1[C@H]2CC[C@H](C2)[C@H]1C(=O)O	mol22583	O=C(O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)O
7.38	AttenGpKa training set	-1	-2	O=C(O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)[O-]	O=C([O-])[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)[O-]	mol22584	O=C(O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)O
2.09	AttenGpKa training set	0	-1	O=C(O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)O	O=C(O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)[O-]	mol22584	O=C(O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)O
1.74	AttenGpKa training set	0	-1	O=C(O)[C@@H](Cl)[C@@H](Cl)C(=O)O	O=C(O)[C@@H](Cl)[C@@H](Cl)C(=O)[O-]	mol22585	O=C(O)[C@@H](Cl)[C@@H](Cl)C(=O)O
3.24	AttenGpKa training set	-1	-2	O=C(O)[C@@H](Cl)[C@@H](Cl)C(=O)[O-]	O=C([O-])[C@@H](Cl)[C@@H](Cl)C(=O)[O-]	mol22585	O=C(O)[C@@H](Cl)[C@@H](Cl)C(=O)O
1.68	AttenGpKa training set	0	-1	O=C(O)[C@@H](Cl)[C@H](Cl)C(=O)O	O=C([O-])[C@@H](Cl)[C@H](Cl)C(=O)O	mol9150	O=C(O)C(Cl)C(Cl)C(=O)O
3.18	AttenGpKa training set	-1	-2	O=C([O-])[C@@H](Cl)[C@H](Cl)C(=O)O	O=C([O-])[C@@H](Cl)[C@H](Cl)C(=O)[O-]	mol9150	O=C(O)C(Cl)C(Cl)C(=O)O
3.53	AttenGpKa training set	0	-1	CC[C@]1(C(=O)O)C[C@]1(CC)C(=O)O	CC[C@]1(C(=O)[O-])C[C@]1(CC)C(=O)O	mol22586	CC[C@]1(C(=O)O)C[C@]1(CC)C(=O)O
5.03	AttenGpKa training set	-1	-2	CC[C@]1(C(=O)[O-])C[C@]1(CC)C(=O)O	CC[C@]1(C(=O)[O-])C[C@]1(CC)C(=O)[O-]	mol22586	CC[C@]1(C(=O)O)C[C@]1(CC)C(=O)O
8.18	AttenGpKa training set	-1	-2	O=C([O-])[C@H]1CCCCC[C@@H]1C(=O)O	O=C([O-])[C@H]1CCCCC[C@@H]1C(=O)[O-]	mol22587	O=C(O)[C@H]1CCCCC[C@@H]1C(=O)O
4.3	AttenGpKa training set	-1	-2	O=C([O-])[C@H]1CCCCC[C@@H]1C(=O)O	O=C([O-])[C@H]1CCCCC[C@@H]1C(=O)[O-]	mol22587	O=C(O)[C@H]1CCCCC[C@@H]1C(=O)O
4.16	AttenGpKa training set	-1	-2	CC[C@]1(C(=O)[O-])C[C@@]1(CC)C(=O)O	CC[C@@]1(C(=O)[O-])C[C@]1(CC)C(=O)[O-]	mol10918	CC[C@@]1(C(=O)O)C[C@]1(CC)C(=O)O
6.58	AttenGpKa training set	-1	-2	CC[C@]1(C(=O)[O-])C[C@@]1(CC)C(=O)O	CC[C@@]1(C(=O)[O-])C[C@]1(CC)C(=O)[O-]	mol10918	CC[C@@]1(C(=O)O)C[C@]1(CC)C(=O)O
3.83	AttenGpKa training set	0	-1	O=C(O)CC1(CC(=O)O)CCCC1	O=C([O-])CC1(CC(=O)O)CCCC1	mol22588	O=C(O)CC1(CC(=O)O)CCCC1
6.59	AttenGpKa training set	-1	-2	O=C([O-])CC1(CC(=O)O)CCCC1	O=C([O-])CC1(CC(=O)[O-])CCCC1	mol22588	O=C(O)CC1(CC(=O)O)CCCC1
7.6	AttenGpKa training set	-1	-2	O=C(O)[C@H]1CCCCC[C@H]1C(=O)[O-]	O=C([O-])[C@H]1CCCCC[C@H]1C(=O)[O-]	mol10915	O=C(O)[C@H]1CCCCC[C@H]1C(=O)O
3.87	AttenGpKa training set	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
6.92	AttenGpKa training set	-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
3.78	AttenGpKa training set	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
6.49	AttenGpKa training set	-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
4.14	AttenGpKa training set	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
3.57	AttenGpKa training set	0	-1	CCC(CC)(CC(=O)O)CC(=O)O	CCC(CC)(CC(=O)[O-])CC(=O)O	mol10927	CCC(CC)(CC(=O)O)CC(=O)O
7.27	AttenGpKa training set	-1	-2	CCC(CC)(CC(=O)[O-])CC(=O)O	CCC(CC)(CC(=O)[O-])CC(=O)[O-]	mol10927	CCC(CC)(CC(=O)O)CC(=O)O
8.29	AttenGpKa training set	-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	AttenGpKa training set	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
4.55	AttenGpKa training set	0	-1	O=C(O)CCCCCCCC(=O)O	O=C([O-])CCCCCCCC(=O)O	mol497	O=C(O)CCCCCCCC(=O)O
5.41	AttenGpKa training set	0	-1	O=C(O)CCCCCCCC(=O)O	O=C([O-])CCCCCCCC(=O)O	mol497	O=C(O)CCCCCCCC(=O)O
2.07	AttenGpKa training set	0	-1	CCCC(CCC)(C(=O)O)C(=O)O	CCCC(CCC)(C(=O)[O-])C(=O)O	mol10931	CCCC(CCC)(C(=O)O)C(=O)O
7.51	AttenGpKa training set	-1	-2	CCCC(CCC)(C(=O)[O-])C(=O)O	CCCC(CCC)(C(=O)[O-])C(=O)[O-]	mol10931	CCCC(CCC)(C(=O)O)C(=O)O
4.4	AttenGpKa training set	0	-1	N#C[C@@H](CCC(=O)O)c1ccccc1	N#C[C@@H](CCC(=O)[O-])c1ccccc1	mol13258	N#CC(CCC(=O)O)c1ccccc1
3.7	AttenGpKa training set	0	-1	C[C@@H](C(=O)O)[C@@H](C#N)c1ccccc1	C[C@@H](C(=O)[O-])[C@@H](C#N)c1ccccc1	mol13259	CC(C(=O)O)C(C#N)c1ccccc1
1.8	AttenGpKa training set	0	-1	O=C(O)C[C@@]1(C(=O)O)O[C@H]1C(=O)O	O=C([O-])C[C@@]1(C(=O)O)O[C@H]1C(=O)O,O=C(O)C[C@@]1(C(=O)[O-])O[C@H]1C(=O)O,O=C(O)C[C@@]1(C(=O)O)O[C@H]1C(=O)[O-]	mol22589	O=C(O)C[C@@]1(C(=O)O)O[C@H]1C(=O)O
3.33	AttenGpKa training set	-2	-3	O=C([O-])C[C@@]1(C(=O)O)O[C@H]1C(=O)[O-],O=C([O-])C[C@@]1(C(=O)[O-])O[C@H]1C(=O)O,O=C(O)C[C@@]1(C(=O)[O-])O[C@H]1C(=O)[O-]	O=C([O-])C[C@@]1(C(=O)[O-])O[C@H]1C(=O)[O-]	mol22589	O=C(O)C[C@@]1(C(=O)O)O[C@H]1C(=O)O
5.7	AttenGpKa training set	-2	-3	O=C([O-])C[C@@]1(C(=O)O)O[C@H]1C(=O)[O-],O=C([O-])C[C@@]1(C(=O)[O-])O[C@H]1C(=O)O,O=C(O)C[C@@]1(C(=O)[O-])O[C@H]1C(=O)[O-]	O=C([O-])C[C@@]1(C(=O)[O-])O[C@H]1C(=O)[O-]	mol22589	O=C(O)C[C@@]1(C(=O)O)O[C@H]1C(=O)O
2.59	AttenGpKa training set	-1	-2	O=C([O-])C[C@@]1(C(=O)O)O[C@@H]1C(=O)O,O=C(O)C[C@@]1(C(=O)O)O[C@@H]1C(=O)[O-],O=C(O)C[C@@]1(C(=O)[O-])O[C@@H]1C(=O)O	O=C([O-])C[C@@]1(C(=O)[O-])O[C@@H]1C(=O)O,O=C([O-])C[C@@]1(C(=O)O)O[C@@H]1C(=O)[O-],O=C(O)C[C@@]1(C(=O)[O-])O[C@@H]1C(=O)[O-]	mol22590	O=C(O)C[C@@]1(C(=O)O)O[C@@H]1C(=O)O
4.09	AttenGpKa training set	-2	-3	O=C([O-])C[C@@]1(C(=O)[O-])O[C@@H]1C(=O)O,O=C([O-])C[C@@]1(C(=O)O)O[C@@H]1C(=O)[O-],O=C(O)C[C@@]1(C(=O)[O-])O[C@@H]1C(=O)[O-]	O=C([O-])C[C@@]1(C(=O)[O-])O[C@@H]1C(=O)[O-]	mol22590	O=C(O)C[C@@]1(C(=O)O)O[C@@H]1C(=O)O
5.98	AttenGpKa training set	-2	-3	O=C([O-])C[C@@]1(C(=O)[O-])O[C@@H]1C(=O)O,O=C([O-])C[C@@]1(C(=O)O)O[C@@H]1C(=O)[O-],O=C(O)C[C@@]1(C(=O)[O-])O[C@@H]1C(=O)[O-]	O=C([O-])C[C@@]1(C(=O)[O-])O[C@@H]1C(=O)[O-]	mol22590	O=C(O)C[C@@]1(C(=O)O)O[C@@H]1C(=O)O
2.91	AttenGpKa training set	0	-1	C[C@H]1[C@](Cl)(C(=O)O)[C@]1(C)C(=O)O	C[C@H]1[C@](Cl)(C(=O)[O-])[C@]1(C)C(=O)O,C[C@H]1[C@](Cl)(C(=O)O)[C@]1(C)C(=O)[O-]	mol22591	C[C@H]1[C@](Cl)(C(=O)O)[C@]1(C)C(=O)O
5.41	AttenGpKa training set	-1	-2	C[C@H]1[C@](Cl)(C(=O)[O-])[C@]1(C)C(=O)O,C[C@H]1[C@](Cl)(C(=O)O)[C@]1(C)C(=O)[O-]	C[C@H]1[C@](Cl)(C(=O)[O-])[C@]1(C)C(=O)[O-]	mol22591	C[C@H]1[C@](Cl)(C(=O)O)[C@]1(C)C(=O)O
3.29	AttenGpKa training set	-1	-2	O=C(O)C[C@H](C(=O)[O-])[C@H](O)C(=O)O,O=C(O)C[C@H](C(=O)O)[C@H](O)C(=O)[O-],O=C([O-])C[C@H](C(=O)O)[C@H](O)C(=O)O	O=C([O-])C[C@H](C(=O)O)[C@H](O)C(=O)[O-],O=C(O)C[C@H](C(=O)[O-])[C@H](O)C(=O)[O-],O=C([O-])C[C@H](C(=O)[O-])[C@H](O)C(=O)O	mol9570	O=C(O)CC(C(=O)O)C(O)C(=O)O
4.71	AttenGpKa training set	-2	-3	O=C([O-])C[C@H](C(=O)O)[C@H](O)C(=O)[O-],O=C(O)C[C@H](C(=O)[O-])[C@H](O)C(=O)[O-],O=C([O-])C[C@H](C(=O)[O-])[C@H](O)C(=O)O	O=C([O-])C[C@H](C(=O)[O-])[C@H](O)C(=O)[O-]	mol9570	O=C(O)CC(C(=O)O)C(O)C(=O)O
6.4	AttenGpKa training set	-2	-3	O=C([O-])C[C@H](C(=O)O)[C@H](O)C(=O)[O-],O=C(O)C[C@H](C(=O)[O-])[C@H](O)C(=O)[O-],O=C([O-])C[C@H](C(=O)[O-])[C@H](O)C(=O)O	O=C([O-])C[C@H](C(=O)[O-])[C@H](O)C(=O)[O-]	mol9570	O=C(O)CC(C(=O)O)C(O)C(=O)O
4.575	AttenGpKa training set	-2	-3	O=C([O-])CC(O)(CC(=O)[O-])C(=O)O,O=C([O-])CC(O)(CC(=O)O)C(=O)[O-]	O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]	mol9571	O=C(O)CC(O)(CC(=O)O)C(=O)O
3.105	AttenGpKa training set	0	-1	O=C(O)CC(O)(CC(=O)O)C(=O)O	O=C([O-])CC(O)(CC(=O)O)C(=O)O,O=C(O)CC(O)(CC(=O)O)C(=O)[O-]	mol9571	O=C(O)CC(O)(CC(=O)O)C(=O)O
6.25	AttenGpKa training set	-2	-3	O=C([O-])CC(O)(CC(=O)[O-])C(=O)O,O=C([O-])CC(O)(CC(=O)O)C(=O)[O-]	O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]	mol9571	O=C(O)CC(O)(CC(=O)O)C(=O)O
4.23	AttenGpKa training set	0	-1	NC(=O)[C@H](CC(=O)O)c1ccccc1	NC(=O)[C@H](CC(=O)[O-])c1ccccc1	mol13304	NC(=O)C(CC(=O)O)c1ccccc1
1.45	AttenGpKa training set	0	-1	O=C(O)/C=C(/Br)C(=O)O	O=C([O-])/C=C(/Br)C(=O)O,O=C(O)/C=C(/Br)C(=O)[O-]	mol22592	O=C(O)/C=C(/Br)C(=O)O
4.62	AttenGpKa training set	-1	-2	O=C([O-])/C=C(/Br)C(=O)O,O=C(O)/C=C(/Br)C(=O)[O-]	O=C([O-])/C=C(/Br)C(=O)[O-]	mol22592	O=C(O)/C=C(/Br)C(=O)O
1.46	AttenGpKa training set	0	-1	O=C(O)/C=C(\Br)C(=O)O	O=C(O)/C=C(\Br)C(=O)[O-],O=C([O-])/C=C(\Br)C(=O)O	mol22593	O=C(O)/C=C(\Br)C(=O)O
3.57	AttenGpKa training set	-1	-2	O=C(O)/C=C(\Br)C(=O)[O-],O=C([O-])/C=C(\Br)C(=O)O	O=C([O-])/C=C(\Br)C(=O)[O-]	mol22593	O=C(O)/C=C(\Br)C(=O)O
3.78	AttenGpKa training set	0	-1	O=C(O)C[C@H](C(=O)O)c1ccccc1	O=C(O)C[C@H](C(=O)[O-])c1ccccc1,O=C([O-])C[C@H](C(=O)O)c1ccccc1	mol22594	O=C(O)CC(C(=O)O)c1ccccc1
5.55	AttenGpKa training set	-1	-2	O=C(O)C[C@H](C(=O)[O-])c1ccccc1,O=C([O-])C[C@H](C(=O)O)c1ccccc1	O=C([O-])C[C@H](C(=O)[O-])c1ccccc1	mol22594	O=C(O)CC(C(=O)O)c1ccccc1
2.55	AttenGpKa training set	0	-1	O=C(O)C[C@H](Br)C(=O)O	O=C(O)C[C@H](Br)C(=O)[O-],O=C([O-])C[C@H](Br)C(=O)O	mol22595	O=C(O)CC(Br)C(=O)O
4.41	AttenGpKa training set	-1	-2	O=C(O)C[C@H](Br)C(=O)[O-],O=C([O-])C[C@H](Br)C(=O)O	O=C([O-])C[C@H](Br)C(=O)[O-]	mol22595	O=C(O)CC(Br)C(=O)O
4.34	AttenGpKa training set	0	-1	O=C(O)CSCSCC(=O)O	O=C([O-])CSCSCC(=O)O	mol9418	O=C(O)CSCSCC(=O)O
3.31	AttenGpKa training set	0	-1	O=C(O)CSCSCC(=O)O	O=C([O-])CSCSCC(=O)O	mol9418	O=C(O)CSCSCC(=O)O
6.395	AttenGpKa training set	-1	-2	O=C(O)[C@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1CC2	O=C([O-])[C@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1CC2	mol22596	O=C(O)[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1CC2
4.27	AttenGpKa training set	-1	-2	O=C(O)[C@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1CC2	O=C([O-])[C@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1CC2	mol22596	O=C(O)[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1CC2
5.46	AttenGpKa training set	0	-1	O=C(O)[C@]12CC[C@](C(=O)O)(CC1)CC2	O=C([O-])[C@]12CC[C@](C(=O)O)(CC1)CC2	mol11252	O=C(O)C12CCC(C(=O)O)(CC1)CC2
4.47	AttenGpKa training set	0	-1	O=C(O)[C@]12CC[C@](C(=O)O)(CC1)CC2	O=C([O-])[C@]12CC[C@](C(=O)O)(CC1)CC2	mol11252	O=C(O)C12CCC(C(=O)O)(CC1)CC2
6.95	AttenGpKa training set	-1	-2	O=C([O-])[C@@H]1[C@H]2CC[C@H](CC2)[C@@H]1C(=O)O	O=C([O-])[C@@H]1[C@H]2CC[C@H](CC2)[C@@H]1C(=O)[O-]	mol22597	O=C(O)[C@@H]1C2CCC(CC2)[C@@H]1C(=O)O
4.79	AttenGpKa training set	-1	-2	O=C([O-])[C@@H]1[C@H]2CC[C@H](CC2)[C@@H]1C(=O)O	O=C([O-])[C@@H]1[C@H]2CC[C@H](CC2)[C@@H]1C(=O)[O-]	mol22597	O=C(O)[C@@H]1C2CCC(CC2)[C@@H]1C(=O)O
6.15	AttenGpKa training set	-1	-2	O=C([O-])[C@@H]1[C@H]2CC[C@H](CC2)[C@H]1C(=O)O	O=C([O-])[C@@H]1[C@H]2CC[C@H](CC2)[C@H]1C(=O)[O-]	mol22598	O=C(O)[C@@H]1C2CCC(CC2)[C@H]1C(=O)O
4.09	AttenGpKa training set	0	-1	O=C(O)[C@@H]1[C@H]2CC[C@H](CC2)[C@H]1C(=O)O	O=C([O-])[C@@H]1[C@H]2CC[C@H](CC2)[C@H]1C(=O)O	mol22598	O=C(O)[C@@H]1C2CCC(CC2)[C@H]1C(=O)O
2.13	AttenGpKa training set	-1	-2	O=C(O)c1cc(=O)c(O)c(C(=O)[O-])o1,O=C([O-])c1cc(=O)c(O)c(C(=O)O)o1,O=C(O)c1cc(=O)c([O-])c(C(=O)O)o1	O=C(O)c1cc(=O)c([O-])c(C(=O)[O-])o1,O=C([O-])c1cc(=O)c([O-])c(C(=O)O)o1,O=C([O-])c1cc(=O)c(O)c(C(=O)[O-])o1	mol9943	O=C(O)c1cc(=O)c(O)c(C(=O)O)o1
10.1	AttenGpKa training set	-2	-3	O=C(O)c1cc(=O)c([O-])c(C(=O)[O-])o1,O=C([O-])c1cc(=O)c([O-])c(C(=O)O)o1,O=C([O-])c1cc(=O)c(O)c(C(=O)[O-])o1	O=C([O-])c1cc(=O)c([O-])c(C(=O)[O-])o1	mol9943	O=C(O)c1cc(=O)c(O)c(C(=O)O)o1
1.58	AttenGpKa training set	0	-1	O=C(O)C(=O)[C@H]1CCCC[C@@H]1C(=O)O	O=C([O-])C(=O)[C@H]1CCCC[C@@H]1C(=O)O,O=C(O)C(=O)[C@H]1CCCC[C@@H]1C(=O)[O-]	mol22599	O=C(O)C(=O)C1CCCCC1C(=O)O
3.485	AttenGpKa training set	0	-1	O=C(O)CC1(CC(=O)O)CCCCC1	O=C([O-])CC1(CC(=O)O)CCCCC1	mol22600	O=C(O)CC1(CC(=O)O)CCCCC1
7.04	AttenGpKa training set	-1	-2	O=C([O-])CC1(CC(=O)O)CCCCC1	O=C([O-])CC1(CC(=O)[O-])CCCCC1	mol22600	O=C(O)CC1(CC(=O)O)CCCCC1
6.24	AttenGpKa training set	-1	-2	O=C([O-])[C@H]1CCCCCC[C@@H]1C(=O)O	O=C([O-])[C@H]1CCCCCC[C@@H]1C(=O)[O-]	mol22601	O=C(O)[C@H]1CCCCCC[C@@H]1C(=O)O
4.37	AttenGpKa training set	-1	-2	O=C([O-])[C@H]1CCCCCC[C@@H]1C(=O)O	O=C([O-])[C@H]1CCCCCC[C@@H]1C(=O)[O-]	mol22601	O=C(O)[C@H]1CCCCCC[C@@H]1C(=O)O
7.34	AttenGpKa training set	-1	-2	O=C([O-])[C@H]1CCCCCC[C@H]1C(=O)O	O=C([O-])[C@H]1CCCCCC[C@H]1C(=O)[O-]	mol11256	O=C(O)[C@H]1CCCCCC[C@H]1C(=O)O
3.99	AttenGpKa training set	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
3.79	AttenGpKa training set	0	-1	C[C@H]1CCC(CC(=O)O)(CC(=O)O)C1	C[C@H]1CCC(CC(=O)[O-])(CC(=O)O)C1	mol22602	CC1CCC(CC(=O)O)(CC(=O)O)C1
6.74	AttenGpKa training set	-1	-2	C[C@H]1CCC(CC(=O)[O-])(CC(=O)O)C1	C[C@H]1CCC(CC(=O)[O-])(CC(=O)[O-])C1	mol22602	CC1CCC(CC(=O)O)(CC(=O)O)C1
4.5	AttenGpKa training set	0	-1	O=C(O)CCCCCCCCC(=O)O	O=C([O-])CCCCCCCCC(=O)O	mol11267	O=C(O)CCCCCCCCC(=O)O
7.49	AttenGpKa training set	-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
3.61	AttenGpKa training set	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
3.6	AttenGpKa training set	0	-1	CCC[C@H](C(=O)O)[C@@H](CCC)C(=O)O	CCC[C@H](C(=O)O)[C@@H](CCC)C(=O)[O-]	mol22603	CCC[C@H](C(=O)O)[C@@H](CCC)C(=O)O
3.31	AttenGpKa training set	0	-1	CCC[C@H](C(=O)O)[C@H](CCC)C(=O)O	CCC[C@H](C(=O)[O-])[C@H](CCC)C(=O)O	mol22604	CCCC(C(=O)O)C(CCC)C(=O)O
3.95	AttenGpKa training set	0	-1	CC(C)(C(=O)O)[C@@H](C#N)c1ccccc1	CC(C)(C(=O)[O-])[C@@H](C#N)c1ccccc1	mol14325	CC(C)(C(=O)O)C(C#N)c1ccccc1
3.48	AttenGpKa training set	0	-1	O=C(O)[C@@H]1C[C@@]1(C(=O)O)c1ccccc1	O=C([O-])[C@@H]1C[C@@]1(C(=O)O)c1ccccc1,O=C(O)[C@@H]1C[C@@]1(C(=O)[O-])c1ccccc1	mol11496	O=C(O)[C@@H]1C[C@@]1(C(=O)O)c1ccccc1
6.08	AttenGpKa training set	-1	-2	O=C([O-])[C@@H]1C[C@@]1(C(=O)O)c1ccccc1,O=C(O)[C@@H]1C[C@@]1(C(=O)[O-])c1ccccc1	O=C([O-])[C@@H]1C[C@@]1(C(=O)[O-])c1ccccc1	mol11496	O=C(O)[C@@H]1C[C@@]1(C(=O)O)c1ccccc1
3.72	AttenGpKa training set	0	-1	O=C(O)[C@H]1C[C@@]1(C(=O)O)c1ccccc1	O=C(O)[C@H]1C[C@@]1(C(=O)[O-])c1ccccc1,O=C([O-])[C@H]1C[C@@]1(C(=O)O)c1ccccc1	mol22605	O=C(O)[C@H]1C[C@@]1(C(=O)O)c1ccccc1
5.14	AttenGpKa training set	-1	-2	O=C(O)[C@H]1C[C@@]1(C(=O)[O-])c1ccccc1,O=C([O-])[C@H]1C[C@@]1(C(=O)O)c1ccccc1	O=C([O-])[C@H]1C[C@@]1(C(=O)[O-])c1ccccc1	mol22605	O=C(O)[C@H]1C[C@@]1(C(=O)O)c1ccccc1
3.68	AttenGpKa training set	0	-1	CC[C@H](C)OC(=O)[C@@H](O)[C@@H](O)C(=O)O	CC[C@H](C)OC(=O)[C@@H](O)[C@@H](O)C(=O)[O-]	mol22606	CCC(C)OC(=O)[C@@H](O)[C@@H](O)C(=O)O
3.38	AttenGpKa training set	0	-1	CC[C@@H](C)OC(=O)[C@@H](O)[C@H](O)C(=O)O	CC[C@@H](C)OC(=O)[C@@H](O)[C@H](O)C(=O)[O-]	mol22607	CCC(C)OC(=O)[C@@H](O)[C@H](O)C(=O)O
4.64	AttenGpKa training set	0	-1	NC(=O)[C@H](CCC(=O)O)c1ccccc1	NC(=O)[C@H](CCC(=O)[O-])c1ccccc1	mol14344	NC(=O)C(CCC(=O)O)c1ccccc1
4.05	AttenGpKa training set	0	-1	COC(=O)C[C@@H](C(=O)O)c1ccccc1	COC(=O)C[C@@H](C(=O)[O-])c1ccccc1	mol22608	COC(=O)CC(C(=O)O)c1ccccc1
5.34	AttenGpKa training set	-1	-2	O=C([O-])CC(CC(=O)O)c1ccccc1	O=C([O-])CC(CC(=O)[O-])c1ccccc1	mol11512	O=C(O)CC(CC(=O)O)c1ccccc1
4.28	AttenGpKa training set	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
6.38	AttenGpKa training set	-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
3.58	AttenGpKa training set	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
3.53	AttenGpKa training set	0	-1	C[C@@H](C(=O)O)[C@H](C(=O)O)c1ccccc1	C[C@@H](C(=O)[O-])[C@H](C(=O)O)c1ccccc1,C[C@@H](C(=O)O)[C@H](C(=O)[O-])c1ccccc1	mol22609	CC(C(=O)O)C(C(=O)O)c1ccccc1
4.11	AttenGpKa training set	0	-1	O=C(O)C[C@H](Cc1ccccc1)C(=O)O	O=C([O-])C[C@H](Cc1ccccc1)C(=O)O,O=C(O)C[C@H](Cc1ccccc1)C(=O)[O-]	mol22610	O=C(O)CC(Cc1ccccc1)C(=O)O
5.65	AttenGpKa training set	-1	-2	O=C([O-])C[C@H](Cc1ccccc1)C(=O)O,O=C(O)C[C@H](Cc1ccccc1)C(=O)[O-]	O=C([O-])C[C@H](Cc1ccccc1)C(=O)[O-]	mol22610	O=C(O)CC(Cc1ccccc1)C(=O)O
4.35	AttenGpKa training set	0	-1	COC(=O)[C@H](CC(=O)O)c1ccccc1	COC(=O)[C@H](CC(=O)[O-])c1ccccc1	mol22611	COC(=O)C(CC(=O)O)c1ccccc1
5.04	AttenGpKa training set	-1	-2	O=C([O-])C[NH+](CC(=O)[O-])c1ccccc1,O=C([O-])CN(CC(=O)O)c1ccccc1	O=C([O-])CN(CC(=O)[O-])c1ccccc1	mol22612	O=C(O)CN(CC(=O)O)c1ccccc1
2.425	AttenGpKa training set	0	-1	O=C([O-])C[NH+](CC(=O)O)c1ccccc1,O=C(O)CN(CC(=O)O)c1ccccc1	O=C([O-])C[NH+](CC(=O)[O-])c1ccccc1,O=C([O-])CN(CC(=O)O)c1ccccc1	mol22612	O=C(O)CN(CC(=O)O)c1ccccc1
5.105	AttenGpKa training set	-1	-2	O=C([O-])C[NH+](CC(=O)[O-])c1ccccc1,O=C([O-])CN(CC(=O)O)c1ccccc1	O=C([O-])CN(CC(=O)[O-])c1ccccc1	mol22612	O=C(O)CN(CC(=O)O)c1ccccc1
2.81	AttenGpKa training set	0	-1	O=C(O)CSC(=O)SCC(=O)O	O=C([O-])CSC(=O)SCC(=O)O	mol22613	O=C(O)CSC(=O)SCC(=O)O
4.6	AttenGpKa training set	0	-1	O=C(O)CCSSCCC(=O)O	O=C([O-])CCSSCCC(=O)O	mol9795	O=C(O)CCSSCCC(=O)O
3.9	AttenGpKa training set	0	-1	O=C(O)CCSSCCC(=O)O	O=C([O-])CCSSCCC(=O)O	mol9795	O=C(O)CCSSCCC(=O)O
5.51	AttenGpKa training set	-1	-2	O=C1C[C@@H]2[C@@H](C(=O)O)[C@H](C(=O)[O-])C[C@@H]2O1,O=C1C[C@@H]2[C@@H](C(=O)[O-])[C@H](C(=O)O)C[C@@H]2O1	O=C1C[C@@H]2[C@@H](C(=O)[O-])[C@H](C(=O)[O-])C[C@@H]2O1	mol22614	O=C1C[C@@H]2[C@@H](C(=O)O)[C@H](C(=O)O)C[C@@H]2O1
3.34	AttenGpKa training set	0	-1	O=C1C[C@@H]2[C@@H](C(=O)O)[C@H](C(=O)O)C[C@@H]2O1	O=C1C[C@@H]2[C@@H](C(=O)O)[C@H](C(=O)[O-])C[C@@H]2O1,O=C1C[C@@H]2[C@@H](C(=O)[O-])[C@H](C(=O)O)C[C@@H]2O1	mol22614	O=C1C[C@@H]2[C@@H](C(=O)O)[C@H](C(=O)O)C[C@@H]2O1
5.97	AttenGpKa training set	-1	-2	O=C1C[C@@H]2[C@@H](C(=O)O)[C@@H](C(=O)[O-])C[C@@H]2O1,O=C1C[C@@H]2[C@@H](C(=O)[O-])[C@@H](C(=O)O)C[C@@H]2O1	O=C1C[C@@H]2[C@@H](C(=O)[O-])[C@@H](C(=O)[O-])C[C@@H]2O1	mol22615	O=C1C[C@@H]2[C@@H](C(=O)O)[C@@H](C(=O)O)C[C@@H]2O1
3.91	AttenGpKa training set	0	-1	O=C1C[C@@H]2[C@@H](C(=O)O)[C@@H](C(=O)O)C[C@@H]2O1	O=C1C[C@@H]2[C@@H](C(=O)O)[C@@H](C(=O)[O-])C[C@@H]2O1,O=C1C[C@@H]2[C@@H](C(=O)[O-])[C@@H](C(=O)O)C[C@@H]2O1	mol22615	O=C1C[C@@H]2[C@@H](C(=O)O)[C@@H](C(=O)O)C[C@@H]2O1
6.99	AttenGpKa training set	-1	-2	O=C([O-])CC1(CC(=O)O)CCCCCC1	O=C([O-])CC1(CC(=O)[O-])CCCCCC1	mol22616	O=C(O)CC1(CC(=O)O)CCCCCC1
3.55	AttenGpKa training set	0	-1	O=C(O)CC1(CC(=O)O)CCCCCC1	O=C([O-])CC1(CC(=O)O)CCCCCC1	mol22616	O=C(O)CC1(CC(=O)O)CCCCCC1
3.49	AttenGpKa training set	0	-1	CC1CCC(CC(=O)O)(CC(=O)O)CC1	CC1CCC(CC(=O)[O-])(CC(=O)O)CC1	mol22617	CC1CCC(CC(=O)O)(CC(=O)O)CC1
7.1	AttenGpKa training set	-1	-2	CC1CCC(CC(=O)[O-])(CC(=O)O)CC1	CC1CCC(CC(=O)[O-])(CC(=O)[O-])CC1	mol22617	CC1CCC(CC(=O)O)(CC(=O)O)CC1
3.49	AttenGpKa training set	0	-1	C[C@H]1CCCC(CC(=O)O)(CC(=O)O)C1	C[C@H]1CCCC(CC(=O)[O-])(CC(=O)O)C1	mol22618	CC1CCCC(CC(=O)O)(CC(=O)O)C1
7.08	AttenGpKa training set	-1	-2	C[C@H]1CCCC(CC(=O)[O-])(CC(=O)O)C1	C[C@H]1CCCC(CC(=O)[O-])(CC(=O)[O-])C1	mol22618	CC1CCCC(CC(=O)O)(CC(=O)O)C1
3.53	AttenGpKa training set	0	-1	C[C@@H]1CCCCC1(CC(=O)O)CC(=O)O	C[C@@H]1CCCCC1(CC(=O)[O-])CC(=O)O	mol22619	CC1CCCCC1(CC(=O)O)CC(=O)O
6.89	AttenGpKa training set	-1	-2	C[C@@H]1CCCCC1(CC(=O)[O-])CC(=O)O	C[C@@H]1CCCCC1(CC(=O)[O-])CC(=O)[O-]	mol22619	CC1CCCCC1(CC(=O)O)CC(=O)O
6.74	AttenGpKa training set	-1	-2	O=C([O-])[C@H]1CO[C@@H]2OCC[C@@H](C(=O)O)[C@H]21,O=C(O)[C@H]1CO[C@@H]2OCC[C@@H](C(=O)[O-])[C@H]21	O=C([O-])[C@H]1CO[C@@H]2OCC[C@@H](C(=O)[O-])[C@H]21	mol22620	O=C(O)[C@H]1COC2OCC[C@@H](C(=O)O)[C@H]21
4.28	AttenGpKa training set	-1	-2	O=C([O-])[C@H]1CO[C@@H]2OCC[C@@H](C(=O)O)[C@H]21,O=C(O)[C@H]1CO[C@@H]2OCC[C@@H](C(=O)[O-])[C@H]21	O=C([O-])[C@H]1CO[C@@H]2OCC[C@@H](C(=O)[O-])[C@H]21	mol22620	O=C(O)[C@H]1COC2OCC[C@@H](C(=O)O)[C@H]21
7.68	AttenGpKa training set	-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
3.63	AttenGpKa training set	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
3.67	AttenGpKa training set	0	-1	CCCC(CCC)(CC(=O)O)CC(=O)O	CCCC(CCC)(CC(=O)[O-])CC(=O)O	mol11537	CCCC(CCC)(CC(=O)O)CC(=O)O
7.395	AttenGpKa training set	-1	-2	CCCC(CCC)(CC(=O)[O-])CC(=O)O	CCCC(CCC)(CC(=O)[O-])CC(=O)[O-]	mol11537	CCCC(CCC)(CC(=O)O)CC(=O)O
7.7	AttenGpKa training set	-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	AttenGpKa training set	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
3.84	AttenGpKa training set	-1	-2	C[C@]1(C(=O)[O-])C[C@]1(C(=O)O)c1ccccc1,C[C@]1(C(=O)O)C[C@]1(C(=O)[O-])c1ccccc1	C[C@]1(C(=O)[O-])C[C@]1(C(=O)[O-])c1ccccc1	mol22621	C[C@]1(C(=O)O)C[C@]1(C(=O)O)c1ccccc1
6.28	AttenGpKa training set	-1	-2	C[C@]1(C(=O)[O-])C[C@]1(C(=O)O)c1ccccc1,C[C@]1(C(=O)O)C[C@]1(C(=O)[O-])c1ccccc1	C[C@]1(C(=O)[O-])C[C@]1(C(=O)[O-])c1ccccc1	mol22621	C[C@]1(C(=O)O)C[C@]1(C(=O)O)c1ccccc1
3.61	AttenGpKa training set	0	-1	C[C@]1(C(=O)O)C[C@@]1(C(=O)O)c1ccccc1	C[C@]1(C(=O)[O-])C[C@@]1(C(=O)O)c1ccccc1,C[C@]1(C(=O)O)C[C@@]1(C(=O)[O-])c1ccccc1	mol22622	C[C@]1(C(=O)O)C[C@@]1(C(=O)O)c1ccccc1
5.33	AttenGpKa training set	-1	-2	C[C@]1(C(=O)[O-])C[C@@]1(C(=O)O)c1ccccc1,C[C@]1(C(=O)O)C[C@@]1(C(=O)[O-])c1ccccc1	C[C@]1(C(=O)[O-])C[C@@]1(C(=O)[O-])c1ccccc1	mol22622	C[C@]1(C(=O)O)C[C@@]1(C(=O)O)c1ccccc1
4.8	AttenGpKa training set	0	-1	CC(C)(C(=O)O)[C@@H](C(N)=O)c1ccccc1	CC(C)(C(=O)[O-])[C@@H](C(N)=O)c1ccccc1	mol14473	CC(C)(C(=O)O)C(C(N)=O)c1ccccc1
3.1	AttenGpKa training set	-1	-2	CC1(C)S[C@H](C(=O)[O-])[C@@H](C(=O)O)S1	CC1(C)S[C@H](C(=O)[O-])[C@@H](C(=O)[O-])S1	mol22623	CC1(C)S[C@H](C(=O)O)[C@@H](C(=O)O)S1
4.2	AttenGpKa training set	-1	-2	CC1(C)S[C@H](C(=O)[O-])[C@@H](C(=O)O)S1	CC1(C)S[C@H](C(=O)[O-])[C@@H](C(=O)[O-])S1	mol22623	CC1(C)S[C@H](C(=O)O)[C@@H](C(=O)O)S1
3.1	AttenGpKa training set	-1	-2	CC1(C)S[C@H](C(=O)O)[C@H](C(=O)[O-])S1	CC1(C)S[C@H](C(=O)[O-])[C@H](C(=O)[O-])S1	mol22624	CC1(C)S[C@H](C(=O)O)[C@H](C(=O)O)S1
4.8	AttenGpKa training set	-1	-2	CC1(C)S[C@H](C(=O)O)[C@H](C(=O)[O-])S1	CC1(C)S[C@H](C(=O)[O-])[C@H](C(=O)[O-])S1	mol22624	CC1(C)S[C@H](C(=O)O)[C@H](C(=O)O)S1
6.17	AttenGpKa training set	-1	-2	CC(CC(=O)[O-])(CC(=O)O)c1ccccc1	CC(CC(=O)[O-])(CC(=O)[O-])c1ccccc1	mol11670	CC(CC(=O)O)(CC(=O)O)c1ccccc1
4.12	AttenGpKa training set	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
6.52	AttenGpKa training set	-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
3.47	AttenGpKa training set	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
4.15	AttenGpKa training set	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
4.46	AttenGpKa training set	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
-0.3	AttenGpKa training set	1	0	Cc1ccc([NH+](CC(=O)O)CC(=O)O)cc1	Cc1ccc(N(CC(=O)O)CC(=O)O)cc1,Cc1ccc([NH+](CC(=O)[O-])CC(=O)O)cc1	mol22625	Cc1ccc(N(CC(=O)O)CC(=O)O)cc1
2.21	AttenGpKa training set	0	-1	Cc1ccc(N(CC(=O)O)CC(=O)O)cc1,Cc1ccc([NH+](CC(=O)[O-])CC(=O)O)cc1	Cc1ccc([NH+](CC(=O)[O-])CC(=O)[O-])cc1,Cc1ccc(N(CC(=O)[O-])CC(=O)O)cc1	mol22625	Cc1ccc(N(CC(=O)O)CC(=O)O)cc1
5.24	AttenGpKa training set	-1	-2	Cc1ccc([NH+](CC(=O)[O-])CC(=O)[O-])cc1,Cc1ccc(N(CC(=O)[O-])CC(=O)O)cc1	Cc1ccc(N(CC(=O)[O-])CC(=O)[O-])cc1	mol22625	Cc1ccc(N(CC(=O)O)CC(=O)O)cc1
2.68	AttenGpKa training set	1	0	Cc1ccccc1[NH+](CC(=O)O)CC(=O)O	Cc1ccccc1N(CC(=O)O)CC(=O)O,Cc1ccccc1[NH+](CC(=O)[O-])CC(=O)O	mol22626	Cc1ccccc1N(CC(=O)O)CC(=O)O
2.58	AttenGpKa training set	1	0	Cc1ccccc1[NH+](CC(=O)O)CC(=O)O	Cc1ccccc1N(CC(=O)O)CC(=O)O,Cc1ccccc1[NH+](CC(=O)[O-])CC(=O)O	mol22626	Cc1ccccc1N(CC(=O)O)CC(=O)O
5.65	AttenGpKa training set	-1	-2	Cc1ccccc1N(CC(=O)[O-])CC(=O)O,Cc1ccccc1[NH+](CC(=O)[O-])CC(=O)[O-]	Cc1ccccc1N(CC(=O)[O-])CC(=O)[O-]	mol22626	Cc1ccccc1N(CC(=O)O)CC(=O)O
2.59	AttenGpKa training set	0	-1	O=C(O)CSC(=S)SCC(=O)O	O=C([O-])CSC(=S)SCC(=O)O	mol22627	O=C(O)CSC(=S)SCC(=O)O
2.7	AttenGpKa training set	0	-1	O=C(O)COc1ccccc1OCC(=O)O	O=C([O-])COc1ccccc1OCC(=O)O	mol11211	O=C(O)COc1ccccc1OCC(=O)O
3.36	AttenGpKa training set	0	-1	O=C(O)COc1ccccc1OCC(=O)O	O=C([O-])COc1ccccc1OCC(=O)O	mol11211	O=C(O)COc1ccccc1OCC(=O)O
0.2	AttenGpKa training set	1	0	O=C(O)C[NH+](CC(=O)O)c1ccc(F)cc1	O=C(O)CN(CC(=O)O)c1ccc(F)cc1,O=C([O-])C[NH+](CC(=O)O)c1ccc(F)cc1	mol22628	O=C(O)CN(CC(=O)O)c1ccc(F)cc1
2.43	AttenGpKa training set	0	-1	O=C(O)CN(CC(=O)O)c1ccc(F)cc1,O=C([O-])C[NH+](CC(=O)O)c1ccc(F)cc1	O=C([O-])C[NH+](CC(=O)[O-])c1ccc(F)cc1,O=C([O-])CN(CC(=O)O)c1ccc(F)cc1	mol22628	O=C(O)CN(CC(=O)O)c1ccc(F)cc1
4.9	AttenGpKa training set	-1	-2	O=C([O-])C[NH+](CC(=O)[O-])c1ccc(F)cc1,O=C([O-])CN(CC(=O)O)c1ccc(F)cc1	O=C([O-])CN(CC(=O)[O-])c1ccc(F)cc1	mol22628	O=C(O)CN(CC(=O)O)c1ccc(F)cc1
6.08	AttenGpKa training set	-1	-2	CC(C)(C)[C@H]1CC[C@H](C(=O)[O-])[C@@H](C(=O)O)C1,CC(C)(C)[C@H]1CC[C@H](C(=O)O)[C@@H](C(=O)[O-])C1	CC(C)(C)[C@H]1CC[C@H](C(=O)[O-])[C@@H](C(=O)[O-])C1	mol22629	CC(C)(C)[C@H]1CC[C@H](C(=O)O)[C@@H](C(=O)O)C1
4.29	AttenGpKa training set	0	-1	CC(C)(C)[C@H]1CC[C@H](C(=O)O)[C@@H](C(=O)O)C1	CC(C)(C)[C@H]1CC[C@H](C(=O)[O-])[C@@H](C(=O)O)C1,CC(C)(C)[C@H]1CC[C@H](C(=O)O)[C@@H](C(=O)[O-])C1	mol22629	CC(C)(C)[C@H]1CC[C@H](C(=O)O)[C@@H](C(=O)O)C1
3.67	AttenGpKa training set	0	-1	O=C([O-])CC[NH+](CCC(=O)O)CCC(=O)O,O=C(O)CCN(CCC(=O)O)CCC(=O)O	O=C([O-])CCN(CCC(=O)O)CCC(=O)O,O=C([O-])CC[NH+](CCC(=O)[O-])CCC(=O)O	mol11096	O=C(O)CCN(CCC(=O)O)CCC(=O)O
4.24	AttenGpKa training set	0	-1	O=C([O-])CC[NH+](CCC(=O)O)CCC(=O)O,O=C(O)CCN(CCC(=O)O)CCC(=O)O	O=C([O-])CCN(CCC(=O)O)CCC(=O)O,O=C([O-])CC[NH+](CCC(=O)[O-])CCC(=O)O	mol11096	O=C(O)CCN(CCC(=O)O)CCC(=O)O
9.3	AttenGpKa training set	-2	-3	O=C([O-])CCN(CCC(=O)[O-])CCC(=O)O,O=C([O-])CC[NH+](CCC(=O)[O-])CCC(=O)[O-]	O=C([O-])CCN(CCC(=O)[O-])CCC(=O)[O-]	mol11096	O=C(O)CCN(CCC(=O)O)CCC(=O)O
3.43	AttenGpKa training set	-1	-2	O=C(O)C[C@@H](C(=O)[O-])[C@@H](CC(=O)O)C(=O)O,O=C([O-])C[C@@H](C(=O)O)[C@@H](CC(=O)O)C(=O)O	O=C(O)C[C@@H](C(=O)[O-])[C@@H](CC(=O)O)C(=O)[O-],O=C([O-])C[C@@H](C(=O)[O-])[C@@H](CC(=O)O)C(=O)O,O=C([O-])C[C@@H](C(=O)O)[C@@H](CC(=O)[O-])C(=O)O,O=C([O-])C[C@@H](C(=O)O)[C@@H](CC(=O)O)C(=O)[O-]	mol22630	O=C(O)CC(C(=O)O)C(CC(=O)O)C(=O)O
4.58	AttenGpKa training set	-2	-3	O=C(O)C[C@@H](C(=O)[O-])[C@@H](CC(=O)O)C(=O)[O-],O=C([O-])C[C@@H](C(=O)[O-])[C@@H](CC(=O)O)C(=O)O,O=C([O-])C[C@@H](C(=O)O)[C@@H](CC(=O)[O-])C(=O)O,O=C([O-])C[C@@H](C(=O)O)[C@@H](CC(=O)O)C(=O)[O-]	O=C([O-])C[C@@H](C(=O)[O-])[C@@H](CC(=O)O)C(=O)[O-],O=C([O-])C[C@@H](C(=O)[O-])[C@@H](CC(=O)[O-])C(=O)O	mol22630	O=C(O)CC(C(=O)O)C(CC(=O)O)C(=O)O
5.85	AttenGpKa training set	-3	-4	O=C([O-])C[C@@H](C(=O)[O-])[C@@H](CC(=O)O)C(=O)[O-],O=C([O-])C[C@@H](C(=O)[O-])[C@@H](CC(=O)[O-])C(=O)O	O=C([O-])C[C@@H](C(=O)[O-])[C@@H](CC(=O)[O-])C(=O)[O-]	mol22630	O=C(O)CC(C(=O)O)C(CC(=O)O)C(=O)O
7.16	AttenGpKa training set	-3	-4	O=C([O-])C[C@@H](C(=O)[O-])[C@@H](CC(=O)O)C(=O)[O-],O=C([O-])C[C@@H](C(=O)[O-])[C@@H](CC(=O)[O-])C(=O)O	O=C([O-])C[C@@H](C(=O)[O-])[C@@H](CC(=O)[O-])C(=O)[O-]	mol22630	O=C(O)CC(C(=O)O)C(CC(=O)O)C(=O)O
4.46	AttenGpKa training set	0	-1	CC[C@@](CC(=O)O)(C(=O)OC)c1ccccc1	CC[C@@](CC(=O)[O-])(C(=O)OC)c1ccccc1	mol11830	CCC(CC(=O)O)(C(=O)OC)c1ccccc1
4.18	AttenGpKa training set	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
4.65	AttenGpKa training set	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
6.95	AttenGpKa training set	-1	-2	CCC(CC(=O)[O-])(CC(=O)O)c1ccccc1	CCC(CC(=O)[O-])(CC(=O)[O-])c1ccccc1	mol11829	CCC(CC(=O)O)(CC(=O)O)c1ccccc1
3.49	AttenGpKa training set	0	-1	CCC(CC(=O)O)(CC(=O)O)c1ccccc1	CCC(CC(=O)[O-])(CC(=O)O)c1ccccc1	mol11829	CCC(CC(=O)O)(CC(=O)O)c1ccccc1
5.08	AttenGpKa training set	-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
3.51	AttenGpKa training set	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
2.85	AttenGpKa training set	0	-1	COc1ccccc1[NH+](CC(=O)[O-])CC(=O)O,COc1ccccc1N(CC(=O)O)CC(=O)O	COc1ccccc1N(CC(=O)[O-])CC(=O)O,COc1ccccc1[NH+](CC(=O)[O-])CC(=O)[O-]	mol11603	COc1ccccc1N(CC(=O)O)CC(=O)O
5.54	AttenGpKa training set	0	-1	COc1ccccc1[NH+](CC(=O)[O-])CC(=O)O,COc1ccccc1N(CC(=O)O)CC(=O)O	COc1ccccc1N(CC(=O)[O-])CC(=O)O,COc1ccccc1[NH+](CC(=O)[O-])CC(=O)[O-]	mol11603	COc1ccccc1N(CC(=O)O)CC(=O)O
-1.3	AttenGpKa training set	1	0	COc1ccc([NH+](CC(=O)O)CC(=O)O)cc1	COc1ccc([NH+](CC(=O)[O-])CC(=O)O)cc1,COc1ccc(N(CC(=O)O)CC(=O)O)cc1	mol22631	COc1ccc(N(CC(=O)O)CC(=O)O)cc1
2.41	AttenGpKa training set	0	-1	COc1ccc([NH+](CC(=O)[O-])CC(=O)O)cc1,COc1ccc(N(CC(=O)O)CC(=O)O)cc1	COc1ccc([NH+](CC(=O)[O-])CC(=O)[O-])cc1,COc1ccc(N(CC(=O)[O-])CC(=O)O)cc1	mol22631	COc1ccc(N(CC(=O)O)CC(=O)O)cc1
5.16	AttenGpKa training set	-1	-2	COc1ccc([NH+](CC(=O)[O-])CC(=O)[O-])cc1,COc1ccc(N(CC(=O)[O-])CC(=O)O)cc1	COc1ccc(N(CC(=O)[O-])CC(=O)[O-])cc1	mol22631	COc1ccc(N(CC(=O)O)CC(=O)O)cc1
0.5	AttenGpKa training set	1	0	O=C(O)C[NH+](CC(=O)O)c1ccc(Cl)cc1	O=C(O)CN(CC(=O)O)c1ccc(Cl)cc1,O=C([O-])C[NH+](CC(=O)O)c1ccc(Cl)cc1	mol22632	O=C(O)CN(CC(=O)O)c1ccc(Cl)cc1
2.38	AttenGpKa training set	0	-1	O=C(O)CN(CC(=O)O)c1ccc(Cl)cc1,O=C([O-])C[NH+](CC(=O)O)c1ccc(Cl)cc1	O=C([O-])CN(CC(=O)O)c1ccc(Cl)cc1,O=C([O-])C[NH+](CC(=O)[O-])c1ccc(Cl)cc1	mol22632	O=C(O)CN(CC(=O)O)c1ccc(Cl)cc1
4.84	AttenGpKa training set	-1	-2	O=C([O-])CN(CC(=O)O)c1ccc(Cl)cc1,O=C([O-])C[NH+](CC(=O)[O-])c1ccc(Cl)cc1	O=C([O-])CN(CC(=O)[O-])c1ccc(Cl)cc1	mol22632	O=C(O)CN(CC(=O)O)c1ccc(Cl)cc1
6.87	AttenGpKa training set	-1	-2	O=C([O-])[C@@H]1[C@@H]2C[C@H]([C@@H]1C(=O)O)[C@H]1[C@H]3CC[C@H](C3)[C@@H]21	O=C([O-])[C@@H]1[C@@H]2C[C@H]([C@@H]1C(=O)[O-])[C@H]1[C@H]3CC[C@H](C3)[C@@H]21	mol22633	O=C(O)[C@@H]1[C@@H]2C[C@H]([C@@H]1C(=O)O)[C@H]1[C@H]3CC[C@H](C3)[C@@H]21
4.72	AttenGpKa training set	-1	-2	O=C([O-])[C@@H]1[C@@H]2C[C@H]([C@@H]1C(=O)O)[C@H]1[C@H]3CC[C@H](C3)[C@@H]21	O=C([O-])[C@@H]1[C@@H]2C[C@H]([C@@H]1C(=O)[O-])[C@H]1[C@H]3CC[C@H](C3)[C@@H]21	mol22633	O=C(O)[C@@H]1[C@@H]2C[C@H]([C@@H]1C(=O)O)[C@H]1[C@H]3CC[C@H](C3)[C@@H]21
7.82	AttenGpKa training set	-1	-2	O=C([O-])[C@@H]1[C@H]2C[C@@H]([C@@H]1C(=O)O)[C@@H]1[C@@H]3CC[C@@H](C3)[C@H]21	O=C([O-])[C@@H]1[C@H]2C[C@@H]([C@@H]1C(=O)[O-])[C@@H]1[C@@H]3CC[C@@H](C3)[C@H]21	mol22634	O=C(O)[C@@H]1[C@H]2C[C@@H]([C@@H]1C(=O)O)[C@@H]1[C@@H]3CC[C@@H](C3)[C@H]21
4.15	AttenGpKa training set	0	-1	O=C(O)[C@@H]1[C@H]2C[C@@H]([C@@H]1C(=O)O)[C@@H]1[C@@H]3CC[C@@H](C3)[C@H]21	O=C([O-])[C@@H]1[C@H]2C[C@@H]([C@@H]1C(=O)O)[C@@H]1[C@@H]3CC[C@@H](C3)[C@H]21	mol22634	O=C(O)[C@@H]1[C@H]2C[C@@H]([C@@H]1C(=O)O)[C@@H]1[C@@H]3CC[C@@H](C3)[C@H]21
6.94	AttenGpKa training set	-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
3.88	AttenGpKa training set	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
6.16	AttenGpKa training set	-1	-2	O=C([O-])[C@H]1[C@H]2C[C@@H]([C@@H]1C(=O)O)[C@@H]1[C@@H]3CC[C@@H](C3)[C@H]21	O=C([O-])[C@H]1[C@H]2C[C@@H]([C@@H]1C(=O)[O-])[C@@H]1[C@@H]3CC[C@@H](C3)[C@H]21	mol22635	O=C(O)[C@H]1[C@H]2C[C@@H]([C@@H]1C(=O)O)[C@@H]1[C@@H]3CC[C@@H](C3)[C@H]21
4.52	AttenGpKa training set	-1	-2	O=C([O-])[C@H]1[C@H]2C[C@@H]([C@@H]1C(=O)O)[C@@H]1[C@@H]3CC[C@@H](C3)[C@H]21	O=C([O-])[C@H]1[C@H]2C[C@@H]([C@@H]1C(=O)[O-])[C@@H]1[C@@H]3CC[C@@H](C3)[C@H]21	mol22635	O=C(O)[C@H]1[C@H]2C[C@@H]([C@@H]1C(=O)O)[C@@H]1[C@@H]3CC[C@@H](C3)[C@H]21
2.4	AttenGpKa training set	0	-1	O=C(O)CN(CC(=O)O)c1cccc(C(=O)O)c1,O=C(O)C[NH+](CC(=O)O)c1cccc(C(=O)[O-])c1,O=C([O-])C[NH+](CC(=O)O)c1cccc(C(=O)O)c1	O=C(O)CN(CC(=O)O)c1cccc(C(=O)[O-])c1,O=C([O-])CN(CC(=O)O)c1cccc(C(=O)O)c1,O=C([O-])C[NH+](CC(=O)O)c1cccc(C(=O)[O-])c1,O=C([O-])C[NH+](CC(=O)[O-])c1cccc(C(=O)O)c1	mol22636	O=C(O)CN(CC(=O)O)c1cccc(C(=O)O)c1
4.06	AttenGpKa training set	-1	-2	O=C(O)CN(CC(=O)O)c1cccc(C(=O)[O-])c1,O=C([O-])CN(CC(=O)O)c1cccc(C(=O)O)c1,O=C([O-])C[NH+](CC(=O)O)c1cccc(C(=O)[O-])c1,O=C([O-])C[NH+](CC(=O)[O-])c1cccc(C(=O)O)c1	O=C([O-])C[NH+](CC(=O)[O-])c1cccc(C(=O)[O-])c1,O=C([O-])CN(CC(=O)[O-])c1cccc(C(=O)O)c1,O=C([O-])CN(CC(=O)O)c1cccc(C(=O)[O-])c1	mol22636	O=C(O)CN(CC(=O)O)c1cccc(C(=O)O)c1
5.1	AttenGpKa training set	-2	-3	O=C([O-])C[NH+](CC(=O)[O-])c1cccc(C(=O)[O-])c1,O=C([O-])CN(CC(=O)[O-])c1cccc(C(=O)O)c1,O=C([O-])CN(CC(=O)O)c1cccc(C(=O)[O-])c1	O=C([O-])CN(CC(=O)[O-])c1cccc(C(=O)[O-])c1	mol22636	O=C(O)CN(CC(=O)O)c1cccc(C(=O)O)c1
3.69	AttenGpKa training set	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
2.34	AttenGpKa training set	0	-1	O=C(O)C[NH+](CC(=O)O)c1ccccc1C(=O)[O-],O=C([O-])C[NH+](CC(=O)O)c1ccccc1C(=O)O,O=C(O)CN(CC(=O)O)c1ccccc1C(=O)O	O=C(O)CN(CC(=O)O)c1ccccc1C(=O)[O-],O=C([O-])C[NH+](CC(=O)O)c1ccccc1C(=O)[O-],O=C([O-])C[NH+](CC(=O)[O-])c1ccccc1C(=O)O,O=C([O-])CN(CC(=O)O)c1ccccc1C(=O)O	mol22637	O=C(O)CN(CC(=O)O)c1ccccc1C(=O)O
2.98	AttenGpKa training set	0	-1	O=C(O)C[NH+](CC(=O)O)c1ccccc1C(=O)[O-],O=C([O-])C[NH+](CC(=O)O)c1ccccc1C(=O)O,O=C(O)CN(CC(=O)O)c1ccccc1C(=O)O	O=C(O)CN(CC(=O)O)c1ccccc1C(=O)[O-],O=C([O-])C[NH+](CC(=O)O)c1ccccc1C(=O)[O-],O=C([O-])C[NH+](CC(=O)[O-])c1ccccc1C(=O)O,O=C([O-])CN(CC(=O)O)c1ccccc1C(=O)O	mol22637	O=C(O)CN(CC(=O)O)c1ccccc1C(=O)O
7.75	AttenGpKa training set	-2	-3	O=C([O-])CN(CC(=O)O)c1ccccc1C(=O)[O-],O=C([O-])CN(CC(=O)[O-])c1ccccc1C(=O)O,O=C([O-])C[NH+](CC(=O)[O-])c1ccccc1C(=O)[O-]	O=C([O-])CN(CC(=O)[O-])c1ccccc1C(=O)[O-]	mol22637	O=C(O)CN(CC(=O)O)c1ccccc1C(=O)O
5.91	AttenGpKa training set	-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
3.28	AttenGpKa training set	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
2.31	AttenGpKa training set	0	-1	O=C(O)C[NH+](CC(=O)O)c1ccc(C(=O)[O-])cc1,O=C([O-])C[NH+](CC(=O)O)c1ccc(C(=O)O)cc1,O=C(O)CN(CC(=O)O)c1ccc(C(=O)O)cc1	O=C([O-])C[NH+](CC(=O)O)c1ccc(C(=O)[O-])cc1,O=C([O-])C[NH+](CC(=O)[O-])c1ccc(C(=O)O)cc1,O=C(O)CN(CC(=O)O)c1ccc(C(=O)[O-])cc1,O=C([O-])CN(CC(=O)O)c1ccc(C(=O)O)cc1	mol22638	O=C(O)CN(CC(=O)O)c1ccc(C(=O)O)cc1
4.28	AttenGpKa training set	-1	-2	O=C([O-])C[NH+](CC(=O)O)c1ccc(C(=O)[O-])cc1,O=C([O-])C[NH+](CC(=O)[O-])c1ccc(C(=O)O)cc1,O=C(O)CN(CC(=O)O)c1ccc(C(=O)[O-])cc1,O=C([O-])CN(CC(=O)O)c1ccc(C(=O)O)cc1	O=C([O-])CN(CC(=O)[O-])c1ccc(C(=O)O)cc1,O=C([O-])C[NH+](CC(=O)[O-])c1ccc(C(=O)[O-])cc1,O=C([O-])CN(CC(=O)O)c1ccc(C(=O)[O-])cc1	mol22638	O=C(O)CN(CC(=O)O)c1ccc(C(=O)O)cc1
5.2	AttenGpKa training set	-2	-3	O=C([O-])CN(CC(=O)[O-])c1ccc(C(=O)O)cc1,O=C([O-])C[NH+](CC(=O)[O-])c1ccc(C(=O)[O-])cc1,O=C([O-])CN(CC(=O)O)c1ccc(C(=O)[O-])cc1	O=C([O-])CN(CC(=O)[O-])c1ccc(C(=O)[O-])cc1	mol22638	O=C(O)CN(CC(=O)O)c1ccc(C(=O)O)cc1
4.07	AttenGpKa training set	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
3.39	AttenGpKa training set	0	-1	O=C(O)CN(CC(=O)O)c1ccc2ccccc2c1,O=C([O-])C[NH+](CC(=O)O)c1ccc2ccccc2c1	O=C([O-])CN(CC(=O)O)c1ccc2ccccc2c1,O=C([O-])C[NH+](CC(=O)[O-])c1ccc2ccccc2c1	mol22639	O=C(O)CN(CC(=O)O)c1ccc2ccccc2c1
3.29	AttenGpKa training set	0	-1	O=C([O-])C[NH+](CC(=O)O)c1cccc2ccccc12,O=C(O)CN(CC(=O)O)c1cccc2ccccc12	O=C([O-])C[NH+](CC(=O)[O-])c1cccc2ccccc12,O=C([O-])CN(CC(=O)O)c1cccc2ccccc12	mol22640	O=C(O)CN(CC(=O)O)c1cccc2ccccc12
2.0	AttenGpKa training set	-1	-2	O=C([O-])C(Br)(Br)C(=O)O	O=C([O-])C(Br)(Br)C(=O)[O-]	mol22641	O=C(O)C(Br)(Br)C(=O)O
0.0	AttenGpKa training set	0	-1	O=C(O)C(Br)(Br)C(=O)O	O=C([O-])C(Br)(Br)C(=O)O	mol22641	O=C(O)C(Br)(Br)C(=O)O
5.63	AttenGpKa training set	-1	-2	C[C@@H]1CC[C@H](C)[C@H]2[C@H]3C[C@H]([C@H](C(=O)O)[C@@H]3CC(=O)[O-])[C@H]21,C[C@@H]1CC[C@H](C)[C@H]2[C@H]3C[C@H]([C@H](C(=O)[O-])[C@@H]3CC(=O)O)[C@H]21	C[C@@H]1CC[C@H](C)[C@H]2[C@H]3C[C@H]([C@H](C(=O)[O-])[C@@H]3CC(=O)[O-])[C@H]21	mol22642	C[C@@H]1CC[C@H](C)[C@H]2[C@H]3C[C@H]([C@H](C(=O)O)[C@@H]3CC(=O)O)[C@H]21
4.45	AttenGpKa training set	0	-1	C[C@@H]1CC[C@H](C)[C@H]2[C@H]3C[C@H]([C@H](C(=O)O)[C@@H]3CC(=O)O)[C@H]21	C[C@@H]1CC[C@H](C)[C@H]2[C@H]3C[C@H]([C@H](C(=O)O)[C@@H]3CC(=O)[O-])[C@H]21,C[C@@H]1CC[C@H](C)[C@H]2[C@H]3C[C@H]([C@H](C(=O)[O-])[C@@H]3CC(=O)O)[C@H]21	mol22642	C[C@@H]1CC[C@H](C)[C@H]2[C@H]3C[C@H]([C@H](C(=O)O)[C@@H]3CC(=O)O)[C@H]21
6.0	AttenGpKa training set	-1	-2	C[C@@H]1CC[C@H](C)[C@H]2[C@H]3C[C@H]([C@H](C(=O)O)[C@@H]3CC(=O)[O-])[C@H]21,C[C@@H]1CC[C@H](C)[C@H]2[C@H]3C[C@H]([C@H](C(=O)[O-])[C@@H]3CC(=O)O)[C@H]21	C[C@@H]1CC[C@H](C)[C@H]2[C@H]3C[C@H]([C@H](C(=O)[O-])[C@@H]3CC(=O)[O-])[C@H]21	mol22642	C[C@@H]1CC[C@H](C)[C@H]2[C@H]3C[C@H]([C@H](C(=O)O)[C@@H]3CC(=O)O)[C@H]21
4.46	AttenGpKa training set	0	-1	C[C@@H]1CC[C@H](C)[C@H]2[C@H]3C[C@H]([C@@H](C(=O)O)[C@@H]3CC(=O)O)[C@H]21	C[C@@H]1CC[C@H](C)[C@H]2[C@H]3C[C@H]([C@@H](C(=O)O)[C@@H]3CC(=O)[O-])[C@H]21,C[C@@H]1CC[C@H](C)[C@H]2[C@H]3C[C@H]([C@@H](C(=O)[O-])[C@@H]3CC(=O)O)[C@H]21	mol22643	C[C@@H]1CC[C@H](C)[C@H]2[C@H]3C[C@H]([C@@H](C(=O)O)[C@@H]3CC(=O)O)[C@H]21
6.06	AttenGpKa training set	-1	-2	C[C@@H]1CC[C@H](C)[C@H]2[C@H]3C[C@H]([C@H](C(=O)[O-])[C@H]3CC(=O)O)[C@H]21,C[C@@H]1CC[C@H](C)[C@H]2[C@H]3C[C@H]([C@H](C(=O)O)[C@H]3CC(=O)[O-])[C@H]21	C[C@@H]1CC[C@H](C)[C@H]2[C@H]3C[C@H]([C@H](C(=O)[O-])[C@H]3CC(=O)[O-])[C@H]21	mol22644	C[C@@H]1CC[C@H](C)[C@H]2[C@H]3C[C@H]([C@H](C(=O)O)[C@H]3CC(=O)O)[C@H]21
4.25	AttenGpKa training set	0	-1	C[C@@H]1CC[C@H](C)[C@H]2[C@H]3C[C@H]([C@H](C(=O)O)[C@H]3CC(=O)O)[C@H]21	C[C@@H]1CC[C@H](C)[C@H]2[C@H]3C[C@H]([C@H](C(=O)[O-])[C@H]3CC(=O)O)[C@H]21,C[C@@H]1CC[C@H](C)[C@H]2[C@H]3C[C@H]([C@H](C(=O)O)[C@H]3CC(=O)[O-])[C@H]21	mol22644	C[C@@H]1CC[C@H](C)[C@H]2[C@H]3C[C@H]([C@H](C(=O)O)[C@H]3CC(=O)O)[C@H]21
6.22	AttenGpKa training set	-1	-2	C[C@@H]1CC[C@H](C)[C@H]2[C@H]3C[C@H]([C@@H](C(=O)[O-])[C@H]3CC(=O)O)[C@H]21,C[C@@H]1CC[C@H](C)[C@H]2[C@H]3C[C@H]([C@@H](C(=O)O)[C@H]3CC(=O)[O-])[C@H]21	C[C@@H]1CC[C@H](C)[C@H]2[C@H]3C[C@H]([C@@H](C(=O)[O-])[C@H]3CC(=O)[O-])[C@H]21	mol22645	C[C@@H]1CC[C@H](C)[C@H]2[C@H]3C[C@H](C(C(=O)O)[C@H]3CC(=O)O)[C@H]21
4.69	AttenGpKa training set	-1	-2	C[C@@H]1CC[C@H](C)[C@H]2[C@H]3C[C@H]([C@@H](C(=O)[O-])[C@H]3CC(=O)O)[C@H]21,C[C@@H]1CC[C@H](C)[C@H]2[C@H]3C[C@H]([C@@H](C(=O)O)[C@H]3CC(=O)[O-])[C@H]21	C[C@@H]1CC[C@H](C)[C@H]2[C@H]3C[C@H]([C@@H](C(=O)[O-])[C@H]3CC(=O)[O-])[C@H]21	mol22645	C[C@@H]1CC[C@H](C)[C@H]2[C@H]3C[C@H](C(C(=O)O)[C@H]3CC(=O)O)[C@H]21
6.13	AttenGpKa training set	-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
4.01	AttenGpKa training set	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
3.7	AttenGpKa training set	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
4.27	AttenGpKa training set	0	-1	COC(=O)[C@](C)(CCC(=O)O)c1ccc([N+](=O)[O-])cc1	COC(=O)[C@](C)(CCC(=O)[O-])c1ccc([N+](=O)[O-])cc1	mol22646	COC(=O)C(C)(CCC(=O)O)c1ccc([N+](=O)[O-])cc1
5.92	AttenGpKa training set	-1	-2	CC[C@](CCC(=O)[O-])(C(=O)O)c1ccc([N+](=O)[O-])cc1,CC[C@](CCC(=O)O)(C(=O)[O-])c1ccc([N+](=O)[O-])cc1	CC[C@](CCC(=O)[O-])(C(=O)[O-])c1ccc([N+](=O)[O-])cc1	mol22647	CCC(CCC(=O)O)(C(=O)O)c1ccc([N+](=O)[O-])cc1
3.3	AttenGpKa training set	0	-1	CC[C@](CCC(=O)O)(C(=O)O)c1ccc([N+](=O)[O-])cc1	CC[C@](CCC(=O)[O-])(C(=O)O)c1ccc([N+](=O)[O-])cc1,CC[C@](CCC(=O)O)(C(=O)[O-])c1ccc([N+](=O)[O-])cc1	mol22647	CCC(CCC(=O)O)(C(=O)O)c1ccc([N+](=O)[O-])cc1
3.59	AttenGpKa training set	0	-1	O=C(O)[C@H](c1ccccc1)[C@@H](C(=O)O)c1ccccc1	O=C([O-])[C@H](c1ccccc1)[C@@H](C(=O)O)c1ccccc1	mol22648	O=C(O)C(c1ccccc1)C(C(=O)O)c1ccccc1
3.63	AttenGpKa training set	0	-1	O=C(O)[C@H](c1ccccc1)[C@@H](C(=O)O)c1ccccc1	O=C([O-])[C@H](c1ccccc1)[C@@H](C(=O)O)c1ccccc1	mol22649	O=C(O)[C@H](c1ccccc1)[C@@H](C(=O)O)c1ccccc1
3.05	AttenGpKa training set	0	-1	O=C(O)CC(C(=O)O)(c1ccccc1)c1ccccc1	O=C(O)CC(C(=O)[O-])(c1ccccc1)c1ccccc1,O=C([O-])CC(C(=O)O)(c1ccccc1)c1ccccc1	mol22650	O=C(O)CC(C(=O)O)(c1ccccc1)c1ccccc1
7.3	AttenGpKa training set	-1	-2	O=C(O)CC(C(=O)[O-])(c1ccccc1)c1ccccc1,O=C([O-])CC(C(=O)O)(c1ccccc1)c1ccccc1	O=C([O-])CC(C(=O)[O-])(c1ccccc1)c1ccccc1	mol22650	O=C(O)CC(C(=O)O)(c1ccccc1)c1ccccc1
1.48	AttenGpKa training set	0	-1	O=C(O)[C@@H](Br)[C@@H](Br)C(=O)O	O=C(O)[C@@H](Br)[C@@H](Br)C(=O)[O-]	mol22651	O=C(O)[C@@H](Br)[C@@H](Br)C(=O)O
2.97	AttenGpKa training set	-1	-2	O=C(O)[C@@H](Br)[C@@H](Br)C(=O)[O-]	O=C([O-])[C@@H](Br)[C@@H](Br)C(=O)[O-]	mol22651	O=C(O)[C@@H](Br)[C@@H](Br)C(=O)O
1.42	AttenGpKa training set	0	-1	O=C(O)[C@@H](Br)[C@H](Br)C(=O)O	O=C([O-])[C@@H](Br)[C@H](Br)C(=O)O	mol9151	O=C(O)C(Br)C(Br)C(=O)O
3.24	AttenGpKa training set	-1	-2	O=C([O-])[C@@H](Br)[C@H](Br)C(=O)O	O=C([O-])[C@@H](Br)[C@H](Br)C(=O)[O-]	mol9151	O=C(O)C(Br)C(Br)C(=O)O
3.7	AttenGpKa training set	0	-1	CC[C@@](CC(=O)OC)(C(=O)O)c1ccc([N+](=O)[O-])cc1	CC[C@@](CC(=O)OC)(C(=O)[O-])c1ccc([N+](=O)[O-])cc1	mol22652	CCC(CC(=O)OC)(C(=O)O)c1ccc([N+](=O)[O-])cc1
4.45	AttenGpKa training set	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
4.4	AttenGpKa training set	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
2.91	AttenGpKa training set	0	-1	O=C(O)CCC(C(=O)O)(c1ccccc1)c1ccccc1	O=C(O)CCC(C(=O)[O-])(c1ccccc1)c1ccccc1,O=C([O-])CCC(C(=O)O)(c1ccccc1)c1ccccc1	mol22653	O=C(O)CCC(C(=O)O)(c1ccccc1)c1ccccc1
5.39	AttenGpKa training set	-1	-2	O=C(O)CCC(C(=O)[O-])(c1ccccc1)c1ccccc1,O=C([O-])CCC(C(=O)O)(c1ccccc1)c1ccccc1	O=C([O-])CCC(C(=O)[O-])(c1ccccc1)c1ccccc1	mol22653	O=C(O)CCC(C(=O)O)(c1ccccc1)c1ccccc1
6.81	AttenGpKa training set	-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
4.02	AttenGpKa training set	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
2.69	AttenGpKa training set	0	-1	O=C(O)C[C@](Cc1ccccc1)(C(=O)O)c1ccccc1	O=C([O-])C[C@](Cc1ccccc1)(C(=O)O)c1ccccc1,O=C(O)C[C@](Cc1ccccc1)(C(=O)[O-])c1ccccc1	mol22654	O=C(O)CC(Cc1ccccc1)(C(=O)O)c1ccccc1
6.49	AttenGpKa training set	-1	-2	O=C([O-])C[C@](Cc1ccccc1)(C(=O)O)c1ccccc1,O=C(O)C[C@](Cc1ccccc1)(C(=O)[O-])c1ccccc1	O=C([O-])C[C@](Cc1ccccc1)(C(=O)[O-])c1ccccc1	mol22654	O=C(O)CC(Cc1ccccc1)(C(=O)O)c1ccccc1
3.9	AttenGpKa training set	0	-1	COC(=O)CC(C(=O)O)(c1ccccc1)c1ccccc1	COC(=O)CC(C(=O)[O-])(c1ccccc1)c1ccccc1	mol1337	COC(=O)CC(C(=O)O)(c1ccccc1)c1ccccc1
4.49	AttenGpKa training set	0	-1	COC(=O)C(CC(=O)O)(c1ccccc1)c1ccccc1	COC(=O)C(CC(=O)[O-])(c1ccccc1)c1ccccc1	mol22655	COC(=O)C(CC(=O)O)(c1ccccc1)c1ccccc1
3.4	AttenGpKa training set	-1	-2	O=C(O)CN(CC(=O)O)c1ccccc1S(=O)(=O)[O-],O=C([O-])CN(CC(=O)O)c1ccccc1S(=O)(=O)O,O=C([O-])C[NH+](CC(=O)O)c1ccccc1S(=O)(=O)[O-],O=C([O-])C[NH+](CC(=O)[O-])c1ccccc1S(=O)(=O)O	O=C([O-])CN(CC(=O)[O-])c1ccccc1S(=O)(=O)O,O=C([O-])C[NH+](CC(=O)[O-])c1ccccc1S(=O)(=O)[O-],O=C([O-])CN(CC(=O)O)c1ccccc1S(=O)(=O)[O-]	mol22656	O=C(O)CN(CC(=O)O)c1ccccc1S(=O)(=O)O
6.29	AttenGpKa training set	-2	-3	O=C([O-])CN(CC(=O)[O-])c1ccccc1S(=O)(=O)O,O=C([O-])C[NH+](CC(=O)[O-])c1ccccc1S(=O)(=O)[O-],O=C([O-])CN(CC(=O)O)c1ccccc1S(=O)(=O)[O-]	O=C([O-])CN(CC(=O)[O-])c1ccccc1S(=O)(=O)[O-]	mol22656	O=C(O)CN(CC(=O)O)c1ccccc1S(=O)(=O)O
2.31	AttenGpKa training set	-1	-2	O=C([O-])C[NH+](CC(=O)[O-])c1ccc(S(=O)(=O)O)cc1,O=C([O-])C[NH+](CC(=O)O)c1ccc(S(=O)(=O)[O-])cc1,O=C(O)CN(CC(=O)O)c1ccc(S(=O)(=O)[O-])cc1,O=C([O-])CN(CC(=O)O)c1ccc(S(=O)(=O)O)cc1	O=C([O-])CN(CC(=O)[O-])c1ccc(S(=O)(=O)O)cc1,O=C([O-])C[NH+](CC(=O)[O-])c1ccc(S(=O)(=O)[O-])cc1,O=C([O-])CN(CC(=O)O)c1ccc(S(=O)(=O)[O-])cc1	mol22657	O=C(O)CN(CC(=O)O)c1ccc(S(=O)(=O)O)cc1
4.54	AttenGpKa training set	-2	-3	O=C([O-])CN(CC(=O)[O-])c1ccc(S(=O)(=O)O)cc1,O=C([O-])C[NH+](CC(=O)[O-])c1ccc(S(=O)(=O)[O-])cc1,O=C([O-])CN(CC(=O)O)c1ccc(S(=O)(=O)[O-])cc1	O=C([O-])CN(CC(=O)[O-])c1ccc(S(=O)(=O)[O-])cc1	mol22657	O=C(O)CN(CC(=O)O)c1ccc(S(=O)(=O)O)cc1
2.36	AttenGpKa training set	-1	-2	O=C([O-])C[NH+](CC(=O)[O-])c1cccc(S(=O)(=O)O)c1,O=C(O)CN(CC(=O)O)c1cccc(S(=O)(=O)[O-])c1,O=C([O-])C[NH+](CC(=O)O)c1cccc(S(=O)(=O)[O-])c1,O=C([O-])CN(CC(=O)O)c1cccc(S(=O)(=O)O)c1	O=C([O-])CN(CC(=O)[O-])c1cccc(S(=O)(=O)O)c1,O=C([O-])CN(CC(=O)O)c1cccc(S(=O)(=O)[O-])c1,O=C([O-])C[NH+](CC(=O)[O-])c1cccc(S(=O)(=O)[O-])c1	mol22658	O=C(O)CN(CC(=O)O)c1cccc(S(=O)(=O)O)c1
4.79	AttenGpKa training set	-2	-3	O=C([O-])CN(CC(=O)[O-])c1cccc(S(=O)(=O)O)c1,O=C([O-])CN(CC(=O)O)c1cccc(S(=O)(=O)[O-])c1,O=C([O-])C[NH+](CC(=O)[O-])c1cccc(S(=O)(=O)[O-])c1	O=C([O-])CN(CC(=O)[O-])c1cccc(S(=O)(=O)[O-])c1	mol22658	O=C(O)CN(CC(=O)O)c1cccc(S(=O)(=O)O)c1
4.05	AttenGpKa training set	0	-1	CCOC(=O)CC(C(=O)O)(c1ccccc1)c1ccccc1	CCOC(=O)CC(C(=O)[O-])(c1ccccc1)c1ccccc1	mol22659	CCOC(=O)CC(C(=O)O)(c1ccccc1)c1ccccc1
4.66	AttenGpKa training set	0	-1	COC(=O)C(CCC(=O)O)(c1ccccc1)c1ccccc1	COC(=O)C(CCC(=O)[O-])(c1ccccc1)c1ccccc1	mol2257	COC(=O)C(CCC(=O)O)(c1ccccc1)c1ccccc1
4.52	AttenGpKa training set	0	-1	CCOC(=O)C(CC(=O)O)(c1ccccc1)c1ccccc1	CCOC(=O)C(CC(=O)[O-])(c1ccccc1)c1ccccc1	mol22660	CCOC(=O)C(CC(=O)O)(c1ccccc1)c1ccccc1
4.0	AttenGpKa training set	0	-1	COC(=O)CCC(C(=O)O)(c1ccccc1)c1ccccc1	COC(=O)CCC(C(=O)[O-])(c1ccccc1)c1ccccc1	mol1338	COC(=O)CCC(C(=O)O)(c1ccccc1)c1ccccc1
4.46	AttenGpKa training set	0	-1	COC(=O)[C@@](CC(=O)O)(Cc1ccccc1)c1ccccc1	COC(=O)[C@@](CC(=O)[O-])(Cc1ccccc1)c1ccccc1	mol22661	COC(=O)C(CC(=O)O)(Cc1ccccc1)c1ccccc1
4.22	AttenGpKa training set	0	-1	O=C(O)CC(Cc1ccccc1)(Cc1ccccc1)C(=O)O	O=C([O-])CC(Cc1ccccc1)(Cc1ccccc1)C(=O)O,O=C(O)CC(Cc1ccccc1)(Cc1ccccc1)C(=O)[O-]	mol22662	O=C(O)CC(Cc1ccccc1)(Cc1ccccc1)C(=O)O
6.66	AttenGpKa training set	-1	-2	O=C([O-])CC(Cc1ccccc1)(Cc1ccccc1)C(=O)O,O=C(O)CC(Cc1ccccc1)(Cc1ccccc1)C(=O)[O-]	O=C([O-])CC(Cc1ccccc1)(Cc1ccccc1)C(=O)[O-]	mol22662	O=C(O)CC(Cc1ccccc1)(Cc1ccccc1)C(=O)O
4.05	AttenGpKa training set	0	-1	COC(=O)C[C@@](Cc1ccccc1)(C(=O)O)c1ccccc1	COC(=O)C[C@@](Cc1ccccc1)(C(=O)[O-])c1ccccc1	mol22663	COC(=O)CC(Cc1ccccc1)(C(=O)O)c1ccccc1
3.74	AttenGpKa training set	0	-1	O=C(O)C[C@@](CCc1ccccc1)(C(=O)O)c1ccccc1	O=C(O)C[C@@](CCc1ccccc1)(C(=O)[O-])c1ccccc1,O=C([O-])C[C@@](CCc1ccccc1)(C(=O)O)c1ccccc1	mol22664	O=C(O)CC(CCc1ccccc1)(C(=O)O)c1ccccc1
6.52	AttenGpKa training set	-1	-2	O=C(O)C[C@@](CCc1ccccc1)(C(=O)[O-])c1ccccc1,O=C([O-])C[C@@](CCc1ccccc1)(C(=O)O)c1ccccc1	O=C([O-])C[C@@](CCc1ccccc1)(C(=O)[O-])c1ccccc1	mol22664	O=C(O)CC(CCc1ccccc1)(C(=O)O)c1ccccc1
4.67	AttenGpKa training set	0	-1	COC(=O)C(CC(=O)O)(Cc1ccccc1)Cc1ccccc1	COC(=O)C(CC(=O)[O-])(Cc1ccccc1)Cc1ccccc1	mol22665	COC(=O)C(CC(=O)O)(Cc1ccccc1)Cc1ccccc1
2.43	AttenGpKa training set	0	-1	O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)CC(=O)O,O=C(O)CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)CC(=O)O	O=C([O-])C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)CC(=O)O	mol22666	O=C(O)CN(CC(=O)O)C1CCCCC1N(CC(=O)O)CC(=O)O
3.52	AttenGpKa training set	0	-1	O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)CC(=O)O,O=C(O)CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)CC(=O)O	O=C([O-])C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)CC(=O)O	mol22666	O=C(O)CN(CC(=O)O)C1CCCCC1N(CC(=O)O)CC(=O)O
6.12	AttenGpKa training set	-2	-3	O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-]	mol22666	O=C(O)CN(CC(=O)O)C1CCCCC1N(CC(=O)O)CC(=O)O
11.71	AttenGpKa training set	-3	-4	O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)[O-]	mol22666	O=C(O)CN(CC(=O)O)C1CCCCC1N(CC(=O)O)CC(=O)O
4.17	AttenGpKa training set	0	-1	O=C(O)CP	O=C([O-])CP	mol15908	O=C(O)CP
4.85	AttenGpKa training set	0	-1	CO/C=C\C(=O)O	CO/C=C\C(=O)[O-]	mol22668	CO/C=C\C(=O)O
2.58	AttenGpKa training set	0	-1	O=C(O)/C=C\[N+](=O)[O-]	O=C([O-])/C=C\[N+](=O)[O-]	mol22669	O=C(O)/C=C\[N+](=O)[O-]
3.27	AttenGpKa training set	1	0	C[N+](C)(C)CCC(=O)O	C[N+](C)(C)CCC(=O)[O-]	mol22670	C[N+](C)(C)CCC(=O)O
3.62	AttenGpKa training set	1	0	C[N+]1(C)CCC(C(=O)O)CC1	C[N+]1(C)CCC(C(=O)[O-])CC1	mol22674	C[N+]1(C)CCC(C(=O)O)CC1
3.18	AttenGpKa training set	1	0	C[N+]1(C)CCC[C@@H](C(=O)O)C1	C[N+]1(C)CCC[C@@H](C(=O)[O-])C1	mol22675	C[N+]1(C)CCCC(C(=O)O)C1
1.72	AttenGpKa training set	1	0	C[N+]1(C)CCCC[C@@H]1C(=O)O	C[N+]1(C)CCCC[C@@H]1C(=O)[O-]	mol22676	C[N+]1(C)CCCCC1C(=O)O
1.66	AttenGpKa training set	1	0	C[N@+]12CC[C@H](CC1)C[C@@H]2C(=O)O	C[N@+]12CC[C@H](CC1)C[C@@H]2C(=O)[O-]	mol22681	C[N+]12CCC(CC1)CC2C(=O)O
3.32	AttenGpKa training set	1	0	C[N@+]12CC[C@](C(=O)O)(CC1)CC2	C[N@+]12CC[C@](C(=O)[O-])(CC1)CC2	mol22682	C[N+]12CCC(C(=O)O)(CC1)CC2
3.27	AttenGpKa training set	1	0	C[N@+]12CC[C@H](CC1)[C@@H](C(=O)O)C2	C[N@+]12CC[C@H](CC1)[C@@H](C(=O)[O-])C2	mol22683	C[N+]12CCC(CC1)C(C(=O)O)C2
3.92	AttenGpKa training set	0	-1	CC[C@H](CBr)C(=O)O	CC[C@H](CBr)C(=O)[O-]	mol22684	CCC(CBr)C(=O)O
2.67	AttenGpKa training set	0	-1	CCSC(=O)SCC(=O)O	CCSC(=O)SCC(=O)[O-]	mol22685	CCSC(=O)SCC(=O)O
3.09	AttenGpKa training set	0	-1	CCSC(=S)SCC(=O)O	CCSC(=S)SCC(=O)[O-]	mol9413	CCSC(=S)SCC(=O)O
1.75	AttenGpKa training set	1	0	CCCCCCCCCC[N+](C)(C)[C@H](C)C(=O)O	CCCCCCCCCC[N+](C)(C)[C@H](C)C(=O)[O-]	mol12057	CCCCCCCCCC[N+](C)(C)C(C)C(=O)O
3.15	AttenGpKa training set	0	-1	O=C(O)c1ccco1	O=C([O-])c1ccco1	mol5681	O=C(O)c1ccco1
4.2015	AttenGpKa training set	0	-1	O=C(O)c1ccccc1	O=C([O-])c1ccccc1	mol32	O=C(O)c1ccccc1
4.193	AttenGpKa training set	0	-1	[2H]c1cccc([2H])c1C(=O)O	[2H]c1cccc([2H])c1C(=O)[O-]	mol22686	[2H]c1cccc([2H])c1C(=O)O
4.203	AttenGpKa training set	0	-1	[2H]c1c([2H])c([2H])c(C(=O)O)c([2H])c1[2H]	[2H]c1c([2H])c([2H])c(C(=O)[O-])c([2H])c1[2H]	mol22687	[2H]c1c([2H])c([2H])c(C(=O)O)c([2H])c1[2H]
4.26	AttenGpKa training set	0	-1	Cc1cccc(C(=O)O)c1	Cc1cccc(C(=O)[O-])c1	mol5622	Cc1cccc(C(=O)O)c1
3.96	AttenGpKa training set	0	-1	Cc1ccccc1C(=O)O	Cc1ccccc1C(=O)[O-]	mol5621	Cc1ccccc1C(=O)O
4.78	AttenGpKa training set	0	-1	Nc1cccc(C(=O)O)c1,[NH3+]c1cccc(C(=O)[O-])c1	Nc1cccc(C(=O)[O-])c1	mol5258	Nc1cccc(C(=O)O)c1
3.14	AttenGpKa training set	1	0	[NH3+]c1cccc(C(=O)O)c1	Nc1cccc(C(=O)O)c1,[NH3+]c1cccc(C(=O)[O-])c1	mol5258	Nc1cccc(C(=O)O)c1
4.9	AttenGpKa training set	0	-1	Nc1ccc(C(=O)O)cc1,[NH3+]c1ccc(C(=O)[O-])cc1	Nc1ccc(C(=O)[O-])cc1	mol5262	Nc1ccc(C(=O)O)cc1
2.42	AttenGpKa training set	1	0	[NH3+]c1ccc(C(=O)O)cc1	Nc1ccc(C(=O)O)cc1,[NH3+]c1ccc(C(=O)[O-])cc1	mol5262	Nc1ccc(C(=O)O)cc1
10.0075	AttenGpKa training set	-1	-2	O=C([O-])c1cccc(O)c1,O=C(O)c1cccc([O-])c1	O=C([O-])c1cccc([O-])c1	mol5614	O=C(O)c1cccc(O)c1
4.19	AttenGpKa training set	0	-1	O=C(O)c1cccc(O)c1	O=C([O-])c1cccc(O)c1,O=C(O)c1cccc([O-])c1	mol5614	O=C(O)c1cccc(O)c1
9.3775	AttenGpKa training set	-1	-2	O=C([O-])c1ccc(O)cc1,O=C(O)c1ccc([O-])cc1	O=C([O-])c1ccc([O-])cc1	mol2246	O=C(O)c1ccc(O)cc1
4.666666667	AttenGpKa training set	0	-1	O=C(O)c1ccc(O)cc1	O=C([O-])c1ccc(O)cc1,O=C(O)c1ccc([O-])cc1	mol2246	O=C(O)c1ccc(O)cc1
0.98	AttenGpKa training set	1	0	Nc1cc[nH+]c(C(=O)O)c1,[NH3+]c1ccnc(C(=O)O)c1,[NH3+]c1cc[nH+]c(C(=O)[O-])c1	Nc1cc[nH+]c(C(=O)[O-])c1,Nc1ccnc(C(=O)O)c1,[NH3+]c1ccnc(C(=O)[O-])c1	mol22688	Nc1ccnc(C(=O)O)c1
9.53	AttenGpKa training set	0	-1	Nc1cc[nH+]c(C(=O)[O-])c1,Nc1ccnc(C(=O)O)c1,[NH3+]c1ccnc(C(=O)[O-])c1	Nc1ccnc(C(=O)[O-])c1	mol22688	Nc1ccnc(C(=O)O)c1
3.435	AttenGpKa training set	0	-1	O=C(O)c1ccccc1F	O=C([O-])c1ccccc1F	mol5611	O=C(O)c1ccccc1F
4.14	AttenGpKa training set	0	-1	O=C(O)c1ccc(F)cc1	O=C([O-])c1ccc(F)cc1	mol5613	O=C(O)c1ccc(F)cc1
3.87	AttenGpKa training set	0	-1	O=C(O)c1cccc(F)c1	O=C([O-])c1cccc(F)c1	mol5612	O=C(O)c1cccc(F)c1
3.11	AttenGpKa training set	0	-1	N#Cc1ccccc1C(=O)O	N#Cc1ccccc1C(=O)[O-]	mol879	N#Cc1ccccc1C(=O)O
3.55	AttenGpKa training set	0	-1	N#Cc1ccc(C(=O)O)cc1	N#Cc1ccc(C(=O)[O-])cc1	mol2042	N#Cc1ccc(C(=O)O)cc1
3.6	AttenGpKa training set	0	-1	N#Cc1cccc(C(=O)O)c1	N#Cc1cccc(C(=O)[O-])c1	mol882	N#Cc1cccc(C(=O)O)c1
4.34	AttenGpKa training set	0	-1	C=Cc1ccc(C(=O)O)cc1	C=Cc1ccc(C(=O)[O-])cc1	mol22689	C=Cc1ccc(C(=O)O)cc1
4.32	AttenGpKa training set	0	-1	C=Cc1cccc(C(=O)O)c1	C=Cc1cccc(C(=O)[O-])c1	mol22690	C=Cc1cccc(C(=O)O)c1
3.77	AttenGpKa training set	0	-1	O=Cc1cccc(C(=O)O)c1	O=Cc1cccc(C(=O)[O-])c1	mol10388	O=Cc1cccc(C(=O)O)c1
3.69	AttenGpKa training set	0	-1	O=Cc1ccc(C(=O)O)cc1	O=Cc1ccc(C(=O)[O-])cc1	mol10389	O=Cc1ccc(C(=O)O)cc1
4.5	AttenGpKa training set	0	-1	O=Cc1ccccc1C(=O)O	O=Cc1ccccc1C(=O)[O-]	mol14119	O=Cc1ccccc1C(=O)O
4.35	AttenGpKa training set	0	-1	CCc1ccc(C(=O)O)cc1	CCc1ccc(C(=O)[O-])cc1	mol5610	CCc1ccc(C(=O)O)cc1
4.27	AttenGpKa training set	0	-1	CCc1cccc(C(=O)O)c1	CCc1cccc(C(=O)[O-])c1	mol22691	CCc1cccc(C(=O)O)c1
3.77	AttenGpKa training set	0	-1	CCc1ccccc1C(=O)O	CCc1ccccc1C(=O)[O-]	mol5609	CCc1ccccc1C(=O)O
4.1875	AttenGpKa training set	0	-1	Cc1ccc(C(=O)O)c(C)c1	Cc1ccc(C(=O)[O-])c(C)c1	mol10865	Cc1ccc(C(=O)O)c(C)c1
3.9825	AttenGpKa training set	0	-1	Cc1ccc(C)c(C(=O)O)c1	Cc1ccc(C)c(C(=O)[O-])c1	mol10866	Cc1ccc(C)c(C(=O)O)c1
4.335	AttenGpKa training set	0	-1	Cc1cc(C)cc(C(=O)O)c1	Cc1cc(C)cc(C(=O)[O-])c1	mol10869	Cc1cc(C)cc(C(=O)O)c1
3.64	AttenGpKa training set	0	-1	O=Nc1ccccc1C(=O)O	O=Nc1ccccc1C(=O)[O-]	mol22692	O=Nc1ccccc1C(=O)O
3.27	AttenGpKa training set	0	-1	O=Nc1ccc(C(=O)O)cc1	O=Nc1ccc(C(=O)[O-])cc1	mol22693	O=Nc1ccc(C(=O)O)cc1
5.17	AttenGpKa training set	0	-1	Cc1ccc(N)cc1C(=O)O,Cc1ccc([NH3+])cc1C(=O)[O-]	Cc1ccc(N)cc1C(=O)[O-]	mol10638	Cc1ccc(N)cc1C(=O)O
3.13	AttenGpKa training set	1	0	Cc1ccc([NH3+])cc1C(=O)O	Cc1ccc(N)cc1C(=O)O,Cc1ccc([NH3+])cc1C(=O)[O-]	mol10638	Cc1ccc(N)cc1C(=O)O
5.1	AttenGpKa training set	0	-1	CNc1cccc(C(=O)O)c1,C[NH2+]c1cccc(C(=O)[O-])c1	CNc1cccc(C(=O)[O-])c1	mol5260	CNc1cccc(C(=O)O)c1
3.08	AttenGpKa training set	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
3.62	AttenGpKa training set	1	0	[NH3+]Cc1cccc(C(=O)O)c1	[NH3+]Cc1cccc(C(=O)[O-])c1,NCc1cccc(C(=O)O)c1	mol22694	NCc1cccc(C(=O)O)c1
5.34	AttenGpKa training set	0	-1	C[NH2+]c1ccccc1C(=O)[O-],CNc1ccccc1C(=O)O	CNc1ccccc1C(=O)[O-]	mol5256	CNc1ccccc1C(=O)O
1.97	AttenGpKa training set	1	0	C[NH2+]c1ccccc1C(=O)O	C[NH2+]c1ccccc1C(=O)[O-],CNc1ccccc1C(=O)O	mol5256	CNc1ccccc1C(=O)O
5.04	AttenGpKa training set	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
2.7	AttenGpKa training set	1	0	Cc1cc([NH3+])ccc1C(=O)O	Cc1cc([NH3+])ccc1C(=O)[O-],Cc1cc(N)ccc1C(=O)O	mol8471	Cc1cc(N)ccc1C(=O)O
5.01	AttenGpKa training set	0	-1	Cc1cc([NH3+])ccc1C(=O)[O-],Cc1cc(N)ccc1C(=O)O	Cc1cc(N)ccc1C(=O)[O-]	mol8471	Cc1cc(N)ccc1C(=O)O
9.64	AttenGpKa training set	0	-1	NCc1ccc(C(=O)O)cc1,[NH3+]Cc1ccc(C(=O)[O-])cc1	NCc1ccc(C(=O)[O-])cc1	mol5332	NCc1ccc(C(=O)O)cc1
3.635	AttenGpKa training set	1	0	[NH3+]Cc1ccc(C(=O)O)cc1	NCc1ccc(C(=O)O)cc1,[NH3+]Cc1ccc(C(=O)[O-])cc1	mol5332	NCc1ccc(C(=O)O)cc1
3.2	AttenGpKa training set	1	0	Cc1cccc([NH3+])c1C(=O)O	Cc1cccc([NH3+])c1C(=O)[O-],Cc1cccc(N)c1C(=O)O	mol10635	Cc1cccc(N)c1C(=O)O
4.793333333	AttenGpKa training set	0	-1	Cc1cc(C(=O)[O-])ccc1[NH3+],Cc1cc(C(=O)O)ccc1N	Cc1cc(C(=O)[O-])ccc1N	mol10639	Cc1cc(C(=O)O)ccc1N
4.14	AttenGpKa training set	0	-1	O=C(O)c1cccc(CO)c1	O=C([O-])c1cccc(CO)c1	mol22695	O=C(O)c1cccc(CO)c1
4.18	AttenGpKa training set	0	-1	O=C(O)c1ccc(CO)cc1	O=C([O-])c1ccc(CO)cc1	mol14118	O=C(O)c1ccc(CO)cc1
13.45	AttenGpKa training set	-1	-2	Cc1ccc(C(=O)O)c([O-])c1,Cc1ccc(C(=O)[O-])c(O)c1	Cc1ccc(C(=O)[O-])c([O-])c1	mol1786	Cc1ccc(C(=O)O)c(O)c1
3.27	AttenGpKa training set	0	-1	Cc1ccc(C(=O)O)c(O)c1	Cc1ccc(C(=O)O)c([O-])c1,Cc1ccc(C(=O)[O-])c(O)c1	mol1786	Cc1ccc(C(=O)O)c(O)c1
13.35	AttenGpKa training set	-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
3.15	AttenGpKa training set	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
4.09	AttenGpKa training set	0	-1	COc1cccc(C(=O)O)c1	COc1cccc(C(=O)[O-])c1	mol5619	COc1cccc(C(=O)O)c1
13.85	AttenGpKa training set	-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	AttenGpKa training set	0	-1	Cc1cccc(C(=O)O)c1O	Cc1cccc(C(=O)O)c1[O-],Cc1cccc(C(=O)[O-])c1O	mol1785	Cc1cccc(C(=O)O)c1O
3.14	AttenGpKa training set	0	-1	Cc1cccc(O)c1C(=O)O	Cc1cccc(O)c1C(=O)[O-],Cc1cccc([O-])c1C(=O)O	mol1788	Cc1cccc(O)c1C(=O)O
3.78	AttenGpKa training set	0	-1	Cc1c(O)cccc1C(=O)O	Cc1c([O-])cccc1C(=O)O,Cc1c(O)cccc1C(=O)[O-]	mol10405	Cc1c(O)cccc1C(=O)O
4.68	AttenGpKa training set	0	-1	Cc1cc(C(=O)O)ccc1O	Cc1cc(C(=O)[O-])ccc1O,Cc1cc(C(=O)O)ccc1[O-]	mol10409	Cc1cc(C(=O)O)ccc1O
5.13	AttenGpKa training set	0	-1	Nc1cc(N)cc(C(=O)O)c1,Nc1cc([NH3+])cc(C(=O)[O-])c1	Nc1cc(N)cc(C(=O)[O-])c1	mol22696	Nc1cc(N)cc(C(=O)O)c1
4.93	AttenGpKa training set	0	-1	Nc1cc(C(=O)[O-])ccc1[NH3+],Nc1ccc(C(=O)[O-])cc1[NH3+],Nc1ccc(C(=O)O)cc1N	Nc1ccc(C(=O)[O-])cc1N	mol5976	Nc1ccc(C(=O)O)cc1N
5.81	AttenGpKa training set	0	-1	Nc1ccc(C(=O)O)c(N)c1,Nc1ccc(C(=O)[O-])c([NH3+])c1,Nc1cc([NH3+])ccc1C(=O)[O-]	Nc1ccc(C(=O)[O-])c(N)c1	mol20535	Nc1ccc(C(=O)O)c(N)c1
2.5	AttenGpKa training set	1	0	[NH3+]c1c(O)cccc1C(=O)O	[NH3+]c1c([O-])cccc1C(=O)O,[NH3+]c1c(O)cccc1C(=O)[O-],Nc1c(O)cccc1C(=O)O	mol5255	Nc1c(O)cccc1C(=O)O
5.2	AttenGpKa training set	0	-1	[NH3+]c1c([O-])cccc1C(=O)O,[NH3+]c1c(O)cccc1C(=O)[O-],Nc1c(O)cccc1C(=O)O	Nc1c(O)cccc1C(=O)[O-],Nc1c([O-])cccc1C(=O)O,[NH3+]c1c([O-])cccc1C(=O)[O-]	mol5255	Nc1c(O)cccc1C(=O)O
10.09	AttenGpKa training set	-1	-2	Nc1c(O)cccc1C(=O)[O-],Nc1c([O-])cccc1C(=O)O,[NH3+]c1c([O-])cccc1C(=O)[O-]	Nc1c([O-])cccc1C(=O)[O-]	mol5255	Nc1c(O)cccc1C(=O)O
13.74	AttenGpKa training set	-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
1.85	AttenGpKa training set	1	0	[NH3+]c1ccc(C(=O)O)c(O)c1	[NH3+]c1ccc(C(=O)[O-])c(O)c1,[NH3+]c1ccc(C(=O)O)c([O-])c1,Nc1ccc(C(=O)O)c(O)c1	mol356	Nc1ccc(C(=O)O)c(O)c1
3.61	AttenGpKa training set	0	-1	[NH3+]c1ccc(C(=O)[O-])c(O)c1,[NH3+]c1ccc(C(=O)O)c([O-])c1,Nc1ccc(C(=O)O)c(O)c1	[NH3+]c1ccc(C(=O)[O-])c([O-])c1,Nc1ccc(C(=O)[O-])c(O)c1,Nc1ccc(C(=O)O)c([O-])c1	mol356	Nc1ccc(C(=O)O)c(O)c1
4.73	AttenGpKa training set	0	-1	Nc1cc(O)cc(C(=O)O)c1,[NH3+]c1cc([O-])cc(C(=O)O)c1,[NH3+]c1cc(O)cc(C(=O)[O-])c1	Nc1cc(O)cc(C(=O)[O-])c1,Nc1cc([O-])cc(C(=O)O)c1,[NH3+]c1cc([O-])cc(C(=O)[O-])c1	mol22697	Nc1cc(O)cc(C(=O)O)c1
4.83	AttenGpKa training set	0	-1	[NH3+]c1cc(C(=O)[O-])ccc1O,Nc1cc(C(=O)O)ccc1O,[NH3+]c1cc(C(=O)O)ccc1[O-]	Nc1cc(C(=O)[O-])ccc1O,Nc1cc(C(=O)O)ccc1[O-],[NH3+]c1cc(C(=O)[O-])ccc1[O-]	mol22698	Nc1cc(C(=O)O)ccc1O
4.59	AttenGpKa training set	0	-1	Nc1ccc(C(=O)O)cc1O,[NH3+]c1ccc(C(=O)O)cc1[O-],[NH3+]c1ccc(C(=O)[O-])cc1O	Nc1ccc(C(=O)O)cc1[O-],Nc1ccc(C(=O)[O-])cc1O,[NH3+]c1ccc(C(=O)[O-])cc1[O-]	mol20547	Nc1ccc(C(=O)O)cc1O
3.0	AttenGpKa training set	1	0	[NH3+]c1ccc(O)c(C(=O)O)c1	Nc1ccc(O)c(C(=O)O)c1,[NH3+]c1ccc([O-])c(C(=O)O)c1,[NH3+]c1ccc(O)c(C(=O)[O-])c1	mol5310	Nc1ccc(O)c(C(=O)O)c1
6.0	AttenGpKa training set	0	-1	Nc1ccc(O)c(C(=O)O)c1,[NH3+]c1ccc([O-])c(C(=O)O)c1,[NH3+]c1ccc(O)c(C(=O)[O-])c1	[NH3+]c1ccc([O-])c(C(=O)[O-])c1,Nc1ccc([O-])c(C(=O)O)c1,Nc1ccc(O)c(C(=O)[O-])c1	mol5310	Nc1ccc(O)c(C(=O)O)c1
13.9	AttenGpKa training set	-1	-2	[NH3+]c1ccc([O-])c(C(=O)[O-])c1,Nc1ccc([O-])c(C(=O)O)c1,Nc1ccc(O)c(C(=O)[O-])c1	Nc1ccc([O-])c(C(=O)[O-])c1	mol5310	Nc1ccc(O)c(C(=O)O)c1
3.96	AttenGpKa training set	0	-1	O=C(O)c1cccc(S)c1	O=C([O-])c1cccc(S)c1,O=C(O)c1cccc([S-])c1	mol464	O=C(O)c1cccc(S)c1
6.21	AttenGpKa training set	-1	-2	O=C([O-])c1cccc(S)c1,O=C(O)c1cccc([S-])c1	O=C([O-])c1cccc([S-])c1	mol464	O=C(O)c1cccc(S)c1
5.1	AttenGpKa training set	-1	-2	O=C(O)c1ccc([S-])cc1,O=C([O-])c1ccc(S)cc1	O=C([O-])c1ccc([S-])cc1	mol10116	O=C(O)c1ccc(S)cc1
5.9	AttenGpKa training set	-1	-2	O=C(O)c1ccc([S-])cc1,O=C([O-])c1ccc(S)cc1	O=C([O-])c1ccc([S-])cc1	mol10116	O=C(O)c1ccc(S)cc1
8.84	AttenGpKa training set	-1	-2	O=C(O)c1ccc(O)cc1[O-],O=C(O)c1ccc([O-])cc1O,O=C([O-])c1ccc(O)cc1O	O=C([O-])c1ccc(O)cc1[O-],O=C(O)c1ccc([O-])cc1[O-],O=C([O-])c1ccc([O-])cc1O	mol1906	O=C(O)c1ccc(O)cc1O
3.265	AttenGpKa training set	0	-1	O=C(O)c1ccc(O)cc1O	O=C(O)c1ccc(O)cc1[O-],O=C(O)c1ccc([O-])cc1O,O=C([O-])c1ccc(O)cc1O	mol1906	O=C(O)c1ccc(O)cc1O
14.04	AttenGpKa training set	-2	-3	O=C([O-])c1ccc(O)cc1[O-],O=C(O)c1ccc([O-])cc1[O-],O=C([O-])c1ccc([O-])cc1O	O=C([O-])c1ccc([O-])cc1[O-]	mol1906	O=C(O)c1ccc(O)cc1O
4.01	AttenGpKa training set	0	-1	O=C(O)c1cc(O)cc(O)c1	O=C([O-])c1cc(O)cc(O)c1,O=C(O)c1cc([O-])cc(O)c1	mol9959	O=C(O)c1cc(O)cc(O)c1
9.03	AttenGpKa training set	-1	-2	O=C([O-])c1cc(O)cc(O)c1,O=C(O)c1cc([O-])cc(O)c1	O=C([O-])c1cc([O-])cc(O)c1,O=C(O)c1cc([O-])cc([O-])c1	mol9959	O=C(O)c1cc(O)cc(O)c1
10.3	AttenGpKa training set	-2	-3	O=C([O-])c1cc([O-])cc(O)c1,O=C(O)c1cc([O-])cc([O-])c1	O=C([O-])c1cc([O-])cc([O-])c1	mol9959	O=C(O)c1cc(O)cc(O)c1
13.03	AttenGpKa training set	-2	-3	O=C(O)c1c([O-])cccc1[O-],O=C([O-])c1c([O-])cccc1O	O=C([O-])c1c([O-])cccc1[O-]	mol2242	O=C(O)c1c(O)cccc1O
13.95	AttenGpKa training set	-2	-3	O=C(O)c1c([O-])cccc1[O-],O=C([O-])c1c([O-])cccc1O	O=C([O-])c1c([O-])cccc1[O-]	mol2242	O=C(O)c1c(O)cccc1O
1.726	AttenGpKa training set	0	-1	O=C(O)c1c(O)cccc1O	O=C(O)c1c([O-])cccc1O,O=C([O-])c1c(O)cccc1O	mol2242	O=C(O)c1c(O)cccc1O
10.07	AttenGpKa training set	-1	-2	O=C(O)c1cccc([O-])c1O,O=C(O)c1cccc(O)c1[O-],O=C([O-])c1cccc(O)c1O	O=C([O-])c1cccc(O)c1[O-],O=C(O)c1cccc([O-])c1[O-],O=C([O-])c1cccc([O-])c1O	mol9957	O=C(O)c1cccc(O)c1O
12.58	AttenGpKa training set	-2	-3	O=C([O-])c1cccc(O)c1[O-],O=C(O)c1cccc([O-])c1[O-],O=C([O-])c1cccc([O-])c1O	O=C([O-])c1cccc([O-])c1[O-]	mol9957	O=C(O)c1cccc(O)c1O
2.82	AttenGpKa training set	0	-1	O=C(O)c1cccc(O)c1O	O=C(O)c1cccc([O-])c1O,O=C(O)c1cccc(O)c1[O-],O=C([O-])c1cccc(O)c1O	mol9957	O=C(O)c1cccc(O)c1O
8.933333333	AttenGpKa training set	-1	-2	O=C(O)c1ccc(O)c([O-])c1,O=C([O-])c1ccc(O)c(O)c1,O=C(O)c1ccc([O-])c(O)c1	O=C([O-])c1ccc(O)c([O-])c1,O=C([O-])c1ccc([O-])c(O)c1,O=C(O)c1ccc([O-])c([O-])c1	mol2227	O=C(O)c1ccc(O)c(O)c1
4.44	AttenGpKa training set	0	-1	O=C(O)c1ccc(O)c(O)c1	O=C(O)c1ccc(O)c([O-])c1,O=C([O-])c1ccc(O)c(O)c1,O=C(O)c1ccc([O-])c(O)c1	mol2227	O=C(O)c1ccc(O)c(O)c1
12.63333333	AttenGpKa training set	-2	-3	O=C([O-])c1ccc(O)c([O-])c1,O=C([O-])c1ccc([O-])c(O)c1,O=C(O)c1ccc([O-])c([O-])c1	O=C([O-])c1ccc([O-])c([O-])c1	mol2227	O=C(O)c1ccc(O)c(O)c1
10.01	AttenGpKa training set	-1	-2	O=C(O)c1cc([O-])ccc1O,O=C([O-])c1cc(O)ccc1O,O=C(O)c1cc(O)ccc1[O-]	O=C([O-])c1cc([O-])ccc1O,O=C(O)c1cc([O-])ccc1[O-],O=C([O-])c1cc(O)ccc1[O-]	mol9958	O=C(O)c1cc(O)ccc1O
13.9	AttenGpKa training set	-2	-3	O=C([O-])c1cc([O-])ccc1O,O=C(O)c1cc([O-])ccc1[O-],O=C([O-])c1cc(O)ccc1[O-]	O=C([O-])c1cc([O-])ccc1[O-]	mol9958	O=C(O)c1cc(O)ccc1O
2.975	AttenGpKa training set	0	-1	O=C(O)c1cc(O)ccc1O	O=C(O)c1cc([O-])ccc1O,O=C([O-])c1cc(O)ccc1O,O=C(O)c1cc(O)ccc1[O-]	mol9958	O=C(O)c1cc(O)ccc1O
4.13	AttenGpKa training set	0	-1	[NH3+]c1ccc(C(=O)[O-])c(F)c1,Nc1ccc(C(=O)O)c(F)c1	Nc1ccc(C(=O)[O-])c(F)c1	mol20533	Nc1ccc(C(=O)O)c(F)c1
4.35	AttenGpKa training set	0	-1	Nc1ccc(C(=O)O)cc1F,[NH3+]c1ccc(C(=O)[O-])cc1F	Nc1ccc(C(=O)[O-])cc1F	mol20544	Nc1ccc(C(=O)O)cc1F
3.085	AttenGpKa training set	0	-1	O=C(O)c1ccccc1Cl	O=C([O-])c1ccccc1Cl	mol5603	O=C(O)c1ccccc1Cl
3.99	AttenGpKa training set	0	-1	O=C(O)c1ccc(Cl)cc1	O=C([O-])c1ccc(Cl)cc1	mol5605	O=C(O)c1ccc(Cl)cc1
3.83	AttenGpKa training set	0	-1	O=C(O)c1cccc(Cl)c1	O=C([O-])c1cccc(Cl)c1	mol5604	O=C(O)c1cccc(Cl)c1
1.0	AttenGpKa training set	0	-1	O=C(O)c1cc(C(=O)O)[nH]n1,O=C([O-])c1cc(C(=O)O)[nH+][nH]1,O=C(O)c1cc(C(=O)[O-])[nH+][nH]1	O=C([O-])c1cc(C(=O)O)[nH]n1,O=C(O)c1cc(C(=O)[O-])[nH]n1,O=C(O)c1cc(C(=O)O)[n-]n1,O=C([O-])c1cc(C(=O)[O-])[nH+][nH]1	mol22699	O=C(O)c1cc(C(=O)O)[nH]n1
3.89	AttenGpKa training set	-1	-2	O=C([O-])c1cc(C(=O)O)[nH]n1,O=C(O)c1cc(C(=O)[O-])[nH]n1,O=C(O)c1cc(C(=O)O)[n-]n1,O=C([O-])c1cc(C(=O)[O-])[nH+][nH]1	O=C([O-])c1cc(C(=O)[O-])[nH]n1,O=C(O)c1cc(C(=O)[O-])[n-]n1,O=C([O-])c1cc(C(=O)O)[n-]n1	mol22699	O=C(O)c1cc(C(=O)O)[nH]n1
2.7	AttenGpKa training set	0	-1	O=C(O)c1cc(F)ccc1O	O=C([O-])c1cc(F)ccc1O,O=C(O)c1cc(F)ccc1[O-]	mol21748	O=C(O)c1cc(F)ccc1O
3.29	AttenGpKa training set	0	-1	O=C(O)c1ccc(F)cc1F	O=C([O-])c1ccc(F)cc1F	mol21741	O=C(O)c1ccc(F)cc1F
3.8	AttenGpKa training set	0	-1	O=C(O)c1ccc(F)c(F)c1	O=C([O-])c1ccc(F)c(F)c1	mol21732	O=C(O)c1ccc(F)c(F)c1
2.27	AttenGpKa training set	0	-1	O=C(O)c1c(F)cccc1F	O=C([O-])c1c(F)cccc1F	mol21738	O=C(O)c1c(F)cccc1F
3.95	AttenGpKa training set	0	-1	N#CCc1cccc(C(=O)O)c1	N#CCc1cccc(C(=O)[O-])c1	mol22700	N#CCc1cccc(C(=O)O)c1
4.065	AttenGpKa training set	0	-1	N#CCc1ccc(C(=O)O)cc1	N#CCc1ccc(C(=O)[O-])cc1	mol12662	N#CCc1ccc(C(=O)O)cc1
4.32	AttenGpKa training set	0	-1	C=CCc1cccc(C(=O)O)c1	C=CCc1cccc(C(=O)[O-])c1	mol11191	C=CCc1cccc(C(=O)O)c1
4.42	AttenGpKa training set	0	-1	O=C(O)c1ccc(C2CC2)cc1	O=C([O-])c1ccc(C2CC2)cc1	mol11194	O=C(O)c1ccc(C2CC2)cc1
4.28	AttenGpKa training set	0	-1	O=C(O)c1cccc(C2CC2)c1	O=C([O-])c1cccc(C2CC2)c1	mol12721	O=C(O)c1cccc(C2CC2)c1
4.13	AttenGpKa training set	0	-1	CC(=O)c1ccccc1C(=O)O	CC(=O)c1ccccc1C(=O)[O-]	mol1736	CC(=O)c1ccccc1C(=O)O
3.81	AttenGpKa training set	0	-1	CC(=O)c1cccc(C(=O)O)c1	CC(=O)c1cccc(C(=O)[O-])c1	mol1737	CC(=O)c1cccc(C(=O)O)c1
3.72	AttenGpKa training set	0	-1	CC(=O)c1ccc(C(=O)O)cc1	CC(=O)c1ccc(C(=O)[O-])cc1	mol1738	CC(=O)c1ccc(C(=O)O)cc1
4.29	AttenGpKa training set	0	-1	CC(C)c1cccc(C(=O)O)c1	CC(C)c1cccc(C(=O)[O-])c1	mol12518	CC(C)c1cccc(C(=O)O)c1
4.01	AttenGpKa training set	0	-1	Cc1cc(C)c(C)c(C(=O)O)c1	Cc1cc(C)c(C)c(C(=O)[O-])c1	mol11215	Cc1cc(C)c(C)c(C(=O)O)c1
4.35	AttenGpKa training set	0	-1	CC(C)c1ccc(C(=O)O)cc1	CC(C)c1ccc(C(=O)[O-])cc1	mol11213	CC(C)c1ccc(C(=O)O)cc1
4.52	AttenGpKa training set	0	-1	Cc1cc(C(=O)O)cc(C)c1C	Cc1cc(C(=O)[O-])cc(C)c1C	mol11218	Cc1cc(C(=O)O)cc(C)c1C
3.476666667	AttenGpKa training set	0	-1	Cc1cc(C)c(C(=O)O)c(C)c1	Cc1cc(C)c(C(=O)[O-])c(C)c1	mol5626	Cc1cc(C)c(C(=O)O)c(C)c1
4.2	AttenGpKa training set	0	-1	Cc1cc(C)c(C(=O)O)cc1C	Cc1cc(C)c(C(=O)[O-])cc1C	mol11217	Cc1cc(C)c(C(=O)O)cc1C
3.63	AttenGpKa training set	0	-1	CC(C)c1ccccc1C(=O)O	CC(C)c1ccccc1C(=O)[O-]	mol1819	CC(C)c1ccccc1C(=O)O
2.65	AttenGpKa training set	1	0	Cc1cc([NH3+])cc(C)c1C(=O)O	Cc1cc(N)cc(C)c1C(=O)O,Cc1cc([NH3+])cc(C)c1C(=O)[O-]	mol8469	Cc1cc(N)cc(C)c1C(=O)O
4.9	AttenGpKa training set	0	-1	Cc1cc(N)cc(C)c1C(=O)O,Cc1cc([NH3+])cc(C)c1C(=O)[O-]	Cc1cc(N)cc(C)c1C(=O)[O-]	mol8469	Cc1cc(N)cc(C)c1C(=O)O
1.58	AttenGpKa training set	1	0	C[NH+](C)c1ccc(C(=O)O)cc1	C[NH+](C)c1ccc(C(=O)[O-])cc1,CN(C)c1ccc(C(=O)O)cc1	mol5263	CN(C)c1ccc(C(=O)O)cc1
4.965	AttenGpKa training set	0	-1	C[NH+](C)c1ccc(C(=O)[O-])cc1,CN(C)c1ccc(C(=O)O)cc1	CN(C)c1ccc(C(=O)[O-])cc1	mol5263	CN(C)c1ccc(C(=O)O)cc1
1.54	AttenGpKa training set	1	0	C[NH+](C)c1ccccc1C(=O)O	CN(C)c1ccccc1C(=O)O,C[NH+](C)c1ccccc1C(=O)[O-]	mol5254	CN(C)c1ccccc1C(=O)O
8.53	AttenGpKa training set	0	-1	CN(C)c1ccccc1C(=O)O,C[NH+](C)c1ccccc1C(=O)[O-]	CN(C)c1ccccc1C(=O)[O-]	mol5254	CN(C)c1ccccc1C(=O)O
5.065	AttenGpKa training set	0	-1	CN(C)c1cccc(C(=O)O)c1,C[NH+](C)c1cccc(C(=O)[O-])c1	CN(C)c1cccc(C(=O)[O-])c1	mol5259	CN(C)c1cccc(C(=O)O)c1
3.29	AttenGpKa training set	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
3.61	AttenGpKa training set	1	0	C[NH2+]Cc1ccc(C(=O)O)cc1	C[NH2+]Cc1ccc(C(=O)[O-])cc1,CNCc1ccc(C(=O)O)cc1	mol22706	CNCc1ccc(C(=O)O)cc1
3.87	AttenGpKa training set	1	0	[NH3+]CCc1ccc(C(=O)O)cc1	[NH3+]CCc1ccc(C(=O)[O-])cc1,NCCc1ccc(C(=O)O)cc1	mol22707	NCCc1ccc(C(=O)O)cc1
2.19	AttenGpKa training set	0	-1	O=Cc1ccc(O)c(C(=O)O)c1	O=Cc1ccc(O)c(C(=O)[O-])c1,O=Cc1ccc([O-])c(C(=O)O)c1	mol22708	O=Cc1ccc(O)c(C(=O)O)c1
10.91	AttenGpKa training set	-1	-2	O=Cc1ccc(O)c(C(=O)[O-])c1,O=Cc1ccc([O-])c(C(=O)O)c1	O=Cc1ccc([O-])c(C(=O)[O-])c1	mol22708	O=Cc1ccc(O)c(C(=O)O)c1
3.575	AttenGpKa training set	0	-1	O=C(O)c1cccc(C(=O)O)c1	O=C([O-])c1cccc(C(=O)O)c1	mol5601	O=C(O)c1cccc(C(=O)O)c1
4.685	AttenGpKa training set	-1	-2	O=C([O-])c1cccc(C(=O)O)c1	O=C([O-])c1cccc(C(=O)[O-])c1	mol5601	O=C(O)c1cccc(C(=O)O)c1
3.6895	AttenGpKa training set	0	-1	O=C(O)c1ccc(C(=O)O)cc1	O=C([O-])c1ccc(C(=O)O)cc1	mol5602	O=C(O)c1ccc(C(=O)O)cc1
4.3025	AttenGpKa training set	0	-1	O=C(O)c1ccc(C(=O)O)cc1	O=C([O-])c1ccc(C(=O)O)cc1	mol5602	O=C(O)c1ccc(C(=O)O)cc1
4.625	AttenGpKa training set	0	-1	CCOc1ccc(C(=O)O)cc1	CCOc1ccc(C(=O)[O-])cc1	mol5608	CCOc1ccc(C(=O)O)cc1
4.175	AttenGpKa training set	0	-1	O=C(O)[C@H](CO)c1ccccc1	O=C([O-])[C@H](CO)c1ccccc1	mol12544	O=C(O)C(CO)c1ccccc1
4.18	AttenGpKa training set	0	-1	COc1ccc(C)cc1C(=O)O	COc1ccc(C)cc1C(=O)[O-]	mol10877	COc1ccc(C)cc1C(=O)O
12.32	AttenGpKa training set	-1	-2	Cc1ccc(C)c(C(=O)[O-])c1O,Cc1ccc(C)c(C(=O)O)c1[O-]	Cc1ccc(C)c(C(=O)[O-])c1[O-]	mol10874	Cc1ccc(C)c(C(=O)O)c1O
3.23	AttenGpKa training set	0	-1	Cc1ccc(C)c(C(=O)O)c1O	Cc1ccc(C)c(C(=O)[O-])c1O,Cc1ccc(C)c(C(=O)O)c1[O-]	mol10874	Cc1ccc(C)c(C(=O)O)c1O
4.28	AttenGpKa training set	0	-1	COc1ccc(C(=O)O)c(C)c1	COc1ccc(C(=O)[O-])c(C)c1	mol10882	COc1ccc(C(=O)O)c(C)c1
4.14	AttenGpKa training set	0	-1	CCOc1cccc(C(=O)O)c1	CCOc1cccc(C(=O)[O-])c1	mol5607	CCOc1cccc(C(=O)O)c1
4.13	AttenGpKa training set	0	-1	COc1cc(C(=O)O)ccc1C	COc1cc(C(=O)[O-])ccc1C	mol10880	COc1cc(C(=O)O)ccc1C
4.39	AttenGpKa training set	0	-1	COc1cc(C)ccc1C(=O)O	COc1cc(C)ccc1C(=O)[O-]	mol10876	COc1cc(C)ccc1C(=O)O
3.46	AttenGpKa training set	0	-1	COc1cccc(C)c1C(=O)O	COc1cccc(C)c1C(=O)[O-]	mol10878	COc1cccc(C)c1C(=O)O
4.18	AttenGpKa training set	0	-1	COCc1ccc(C(=O)O)cc1	COCc1ccc(C(=O)[O-])cc1	mol12551	COCc1ccc(C(=O)O)cc1
3.435	AttenGpKa training set	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
3.516666667	AttenGpKa training set	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1	O=C([O-])c1cccc([N+](=O)[O-])c1	mol5625	O=C(O)c1cccc([N+](=O)[O-])c1
5.43	AttenGpKa training set	0	-1	COc1ccc(N)cc1C(=O)O,COc1ccc([NH3+])cc1C(=O)[O-]	COc1ccc(N)cc1C(=O)[O-]	mol22713	COc1ccc(N)cc1C(=O)O
3.3	AttenGpKa training set	1	0	COc1ccc([NH3+])cc1C(=O)O	COc1ccc(N)cc1C(=O)O,COc1ccc([NH3+])cc1C(=O)[O-]	mol22713	COc1ccc(N)cc1C(=O)O
1.95	AttenGpKa training set	1	0	COc1cc([NH3+])ccc1C(=O)O	COc1cc(N)ccc1C(=O)O,COc1cc([NH3+])ccc1C(=O)[O-]	mol8470	COc1cc(N)ccc1C(=O)O
5.3	AttenGpKa training set	0	-1	COc1cc(N)ccc1C(=O)O,COc1cc([NH3+])ccc1C(=O)[O-]	COc1cc(N)ccc1C(=O)[O-]	mol8470	COc1cc(N)ccc1C(=O)O
-2.0	AttenGpKa training set	1	0	O=C(O)c1ncc[nH+]c1C(=O)O,O=C([O-])c1[nH+]cc[nH+]c1C(=O)O	O=C([O-])c1ncc[nH+]c1C(=O)O,O=C([O-])c1[nH+]cc[nH+]c1C(=O)[O-],O=C(O)c1nccnc1C(=O)O,O=C(O)c1ncc[nH+]c1C(=O)[O-]	mol3982	O=C(O)c1nccnc1C(=O)O
1.2	AttenGpKa training set	0	-1	O=C([O-])c1ncc[nH+]c1C(=O)O,O=C([O-])c1[nH+]cc[nH+]c1C(=O)[O-],O=C(O)c1nccnc1C(=O)O,O=C(O)c1ncc[nH+]c1C(=O)[O-]	O=C([O-])c1ncc[nH+]c1C(=O)[O-],O=C([O-])c1nccnc1C(=O)O	mol3982	O=C(O)c1nccnc1C(=O)O
3.41	AttenGpKa training set	-1	-2	O=C([O-])c1ncc[nH+]c1C(=O)[O-],O=C([O-])c1nccnc1C(=O)O	O=C([O-])c1nccnc1C(=O)[O-]	mol3982	O=C(O)c1nccnc1C(=O)O
3.78	AttenGpKa training set	0	-1	CSc1ccccc1C(=O)O	CSc1ccccc1C(=O)[O-]	mol14103	CSc1ccccc1C(=O)O
4.2	AttenGpKa training set	0	-1	CSc1ccc(C(=O)O)cc1	CSc1ccc(C(=O)[O-])cc1	mol14108	CSc1ccc(C(=O)O)cc1
4.365	AttenGpKa training set	0	-1	COc1ccc(C(=O)O)cc1O	COc1ccc(C(=O)O)cc1[O-],COc1ccc(C(=O)[O-])cc1O	mol10416	COc1ccc(C(=O)O)cc1O
9.58	AttenGpKa training set	-1	-2	COc1ccc(C(=O)O)cc1[O-],COc1ccc(C(=O)[O-])cc1O	COc1ccc(C(=O)[O-])cc1[O-]	mol10416	COc1ccc(C(=O)O)cc1O
1.39	AttenGpKa training set	0	-1	Cc1cc(O)c(C(=O)O)c(O)c1	Cc1cc([O-])c(C(=O)O)c(O)c1,Cc1cc(O)c(C(=O)[O-])c(O)c1	mol22715	Cc1cc(O)c(C(=O)O)c(O)c1
8.96	AttenGpKa training set	-1	-2	COc1cc(C(=O)[O-])ccc1O,COc1cc(C(=O)O)ccc1[O-]	COc1cc(C(=O)[O-])ccc1[O-]	mol1783	COc1cc(C(=O)O)ccc1O
4.41	AttenGpKa training set	0	-1	COc1cc(C(=O)O)ccc1O	COc1cc(C(=O)[O-])ccc1O,COc1cc(C(=O)O)ccc1[O-]	mol1783	COc1cc(C(=O)O)ccc1O
3.25	AttenGpKa training set	0	-1	COc1ccc(C(=O)O)c(O)c1	COc1ccc(C(=O)O)c([O-])c1,COc1ccc(C(=O)[O-])c(O)c1	mol10414	COc1ccc(C(=O)O)c(O)c1
3.63	AttenGpKa training set	0	-1	Cc1ccc(Cl)cc1C(=O)O	Cc1ccc(Cl)cc1C(=O)[O-]	mol10530	Cc1ccc(Cl)cc1C(=O)O
4.07	AttenGpKa training set	0	-1	Cc1cc(C(=O)O)ccc1Cl	Cc1cc(C(=O)[O-])ccc1Cl	mol10532	Cc1cc(C(=O)O)ccc1Cl
2.59	AttenGpKa training set	0	-1	Cc1cccc(Cl)c1C(=O)O	Cc1cccc(Cl)c1C(=O)[O-]	mol10527	Cc1cccc(Cl)c1C(=O)O
4.13	AttenGpKa training set	0	-1	O=C(O)c1ccc(CCl)cc1	O=C([O-])c1ccc(CCl)cc1	mol14109	O=C(O)c1ccc(CCl)cc1
1.68	AttenGpKa training set	0	-1	O=C(O)c1c(O)cc(O)cc1O	O=C([O-])c1c(O)cc(O)cc1O,O=C(O)c1c(O)cc([O-])cc1O,O=C(O)c1c([O-])cc(O)cc1O	mol21746	O=C(O)c1c(O)cc(O)cc1O
13.1	AttenGpKa training set	-3	-4	O=C(O)c1cc([O-])c([O-])c([O-])c1,O=C([O-])c1cc([O-])c([O-])c(O)c1,O=C([O-])c1cc([O-])c(O)c([O-])c1	O=C([O-])c1cc([O-])c([O-])c([O-])c1	mol888	O=C(O)c1cc(O)c(O)c(O)c1
4.32	AttenGpKa training set	0	-1	O=C(O)c1cc(O)c(O)c(O)c1	O=C(O)c1cc(O)c([O-])c(O)c1,O=C([O-])c1cc(O)c(O)c(O)c1,O=C(O)c1cc([O-])c(O)c(O)c1	mol888	O=C(O)c1cc(O)c(O)c(O)c1
8.495	AttenGpKa training set	-1	-2	O=C(O)c1cc(O)c([O-])c(O)c1,O=C([O-])c1cc(O)c(O)c(O)c1,O=C(O)c1cc([O-])c(O)c(O)c1	O=C(O)c1cc([O-])c([O-])c(O)c1,O=C([O-])c1cc([O-])c(O)c(O)c1,O=C(O)c1cc([O-])c(O)c([O-])c1,O=C([O-])c1cc(O)c([O-])c(O)c1	mol888	O=C(O)c1cc(O)c(O)c(O)c1
11.18333333	AttenGpKa training set	-3	-4	O=C(O)c1cc([O-])c([O-])c([O-])c1,O=C([O-])c1cc([O-])c([O-])c(O)c1,O=C([O-])c1cc([O-])c(O)c([O-])c1	O=C([O-])c1cc([O-])c([O-])c([O-])c1	mol888	O=C(O)c1cc(O)c(O)c(O)c1
4.12	AttenGpKa training set	0	-1	Nc1ccc(Cl)c(C(=O)O)c1,[NH3+]c1ccc(Cl)c(C(=O)[O-])c1	Nc1ccc(Cl)c(C(=O)[O-])c1	mol22720	Nc1ccc(Cl)c(C(=O)O)c1
1.94	AttenGpKa training set	1	0	[NH3+]c1ccc(Cl)c(C(=O)O)c1	Nc1ccc(Cl)c(C(=O)O)c1,[NH3+]c1ccc(Cl)c(C(=O)[O-])c1	mol22720	Nc1ccc(Cl)c(C(=O)O)c1
4.115	AttenGpKa training set	0	-1	[NH3+]c1cc(C(=O)[O-])ccc1Cl,Nc1cc(C(=O)O)ccc1Cl	Nc1cc(C(=O)[O-])ccc1Cl	mol22722	Nc1cc(C(=O)O)ccc1Cl
4.35	AttenGpKa training set	0	-1	Nc1ccc(C(=O)O)cc1Cl,[NH3+]c1ccc(C(=O)[O-])cc1Cl	Nc1ccc(C(=O)[O-])cc1Cl	mol20545	Nc1ccc(C(=O)O)cc1Cl
1.69	AttenGpKa training set	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
1.58	AttenGpKa training set	1	0	[NH3+]c1ccc(C(=O)O)c(Cl)c1	Nc1ccc(C(=O)O)c(Cl)c1,[NH3+]c1ccc(C(=O)[O-])c(Cl)c1	mol8465	Nc1ccc(C(=O)O)c(Cl)c1
4.13	AttenGpKa training set	0	-1	Nc1ccc(C(=O)O)c(Cl)c1,[NH3+]c1ccc(C(=O)[O-])c(Cl)c1	Nc1ccc(C(=O)[O-])c(Cl)c1	mol8465	Nc1ccc(C(=O)O)c(Cl)c1
2.87	AttenGpKa training set	0	-1	O=C(O)c1cccc(O)c1Cl	O=C(O)c1cccc([O-])c1Cl,O=C([O-])c1cccc(O)c1Cl	mol22723	O=C(O)c1cccc(O)c1Cl
7.89	AttenGpKa training set	-1	-2	O=C([O-])c1ccc(O)c(Cl)c1,O=C(O)c1ccc([O-])c(Cl)c1	O=C([O-])c1ccc([O-])c(Cl)c1	mol10070	O=C(O)c1ccc(O)c(Cl)c1
4.24	AttenGpKa training set	0	-1	O=C(O)c1ccc(O)c(Cl)c1	O=C([O-])c1ccc(O)c(Cl)c1,O=C(O)c1ccc([O-])c(Cl)c1	mol10070	O=C(O)c1ccc(O)c(Cl)c1
2.86	AttenGpKa training set	0	-1	O=C(O)c1cc(O)ccc1Cl	O=C([O-])c1cc(O)ccc1Cl,O=C(O)c1cc([O-])ccc1Cl	mol22724	O=C(O)c1cc(O)ccc1Cl
4.2	AttenGpKa training set	0	-1	O=C(O)c1cc(O)cc(Cl)c1	O=C([O-])c1cc(O)cc(Cl)c1,O=C(O)c1cc([O-])cc(Cl)c1	mol22725	O=C(O)c1cc(O)cc(Cl)c1
13.0	AttenGpKa training set	-1	-2	O=C(O)c1cc(Cl)ccc1[O-],O=C([O-])c1cc(Cl)ccc1O	O=C([O-])c1cc(Cl)ccc1[O-]	mol1782	O=C(O)c1cc(Cl)ccc1O
2.6875	AttenGpKa training set	0	-1	O=C(O)c1cc(Cl)ccc1O	O=C(O)c1cc(Cl)ccc1[O-],O=C([O-])c1cc(Cl)ccc1O	mol1782	O=C(O)c1cc(Cl)ccc1O
2.36	AttenGpKa training set	0	-1	O=C(O)c1cccc(Cl)c1O	O=C(O)c1cccc(Cl)c1[O-],O=C([O-])c1cccc(Cl)c1O	mol22726	O=C(O)c1cccc(Cl)c1O
4.913333333	AttenGpKa training set	0	-1	O=C(O)c1ccc2ccccc2c1	O=C([O-])c1ccc2ccccc2c1	mol36	O=C(O)c1ccc2ccccc2c1
1.95	AttenGpKa training set	0	-1	O=C(O)c1c(F)cccc1Cl	O=C([O-])c1c(F)cccc1Cl	mol22728	O=C(O)c1c(F)cccc1Cl
3.46	AttenGpKa training set	0	-1	O=C(O)c1cc(F)c(F)c(F)c1	O=C([O-])c1cc(F)c(F)c(F)c1	mol21733	O=C(O)c1cc(F)c(F)c(F)c1
4.28	AttenGpKa training set	0	-1	CC(C)(C)c1cccc(C(=O)O)c1	CC(C)(C)c1cccc(C(=O)[O-])c1	mol1892	CC(C)(C)c1cccc(C(=O)O)c1
4.22	AttenGpKa training set	0	-1	Cc1cc(C(=O)O)c(C)c(C)c1C	Cc1cc(C(=O)[O-])c(C)c(C)c1C	mol22731	Cc1cc(C(=O)O)c(C)c(C)c1C
4.36	AttenGpKa training set	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
3.46	AttenGpKa training set	0	-1	CC(C)(C)c1ccccc1C(=O)O	CC(C)(C)c1ccccc1C(=O)[O-]	mol5598	CC(C)(C)c1ccccc1C(=O)O
4.28	AttenGpKa training set	0	-1	CC(=O)Nc1ccc(C(=O)O)cc1	CC(=O)Nc1ccc(C(=O)[O-])cc1	mol21734	CC(=O)Nc1ccc(C(=O)O)cc1
3.67	AttenGpKa training set	0	-1	CC(=O)Nc1ccccc1C(=O)O	CC(=O)Nc1ccccc1C(=O)[O-]	mol10985	CC(=O)Nc1ccccc1C(=O)O
5.01	AttenGpKa training set	0	-1	C=COc1cc([NH3+])ccc1C(=O)[O-],C=COc1cc(N)ccc1C(=O)O	C=COc1cc(N)ccc1C(=O)[O-]	mol22737	C=COc1cc(N)ccc1C(=O)O
4.03	AttenGpKa training set	0	-1	CC(=O)Nc1cccc(C(=O)O)c1	CC(=O)Nc1cccc(C(=O)[O-])c1	mol10986	CC(=O)Nc1cccc(C(=O)O)c1
4.06	AttenGpKa training set	0	-1	NC(=O)Cc1ccc(C(=O)O)cc1	NC(=O)Cc1ccc(C(=O)[O-])cc1	mol13958	NC(=O)Cc1ccc(C(=O)O)cc1
3.58	AttenGpKa training set	1	0	C[NH+](C)Cc1ccc(C(=O)O)cc1	CN(C)Cc1ccc(C(=O)O)cc1,C[NH+](C)Cc1ccc(C(=O)[O-])cc1	mol22738	CN(C)Cc1ccc(C(=O)O)cc1
3.96	AttenGpKa training set	-1	-2	O=C([O-])Cc1ccc(C(=O)O)c(O)c1,O=C(O)Cc1ccc(C(=O)[O-])c(O)c1,O=C(O)Cc1ccc(C(=O)O)c([O-])c1	O=C([O-])Cc1ccc(C(=O)[O-])c(O)c1,O=C([O-])Cc1ccc(C(=O)O)c([O-])c1,O=C(O)Cc1ccc(C(=O)[O-])c([O-])c1	mol22740	O=C(O)Cc1ccc(C(=O)O)c(O)c1
4.73	AttenGpKa training set	0	-1	O=C(O)/C=C/c1ccc(O)cc1O	O=C([O-])/C=C/c1ccc(O)cc1O,O=C(O)/C=C/c1ccc(O)cc1[O-],O=C(O)/C=C/c1ccc([O-])cc1O	mol22742	O=C(O)/C=C/c1ccc(O)cc1O
4.78	AttenGpKa training set	-1	-2	O=C([O-])Cc1ccc(C(=O)O)cc1,O=C(O)Cc1ccc(C(=O)[O-])cc1	O=C([O-])Cc1ccc(C(=O)[O-])cc1	mol22743	O=C(O)Cc1ccc(C(=O)O)cc1
3.79	AttenGpKa training set	0	-1	O=C(O)Cc1ccc(C(=O)O)cc1	O=C([O-])Cc1ccc(C(=O)O)cc1,O=C(O)Cc1ccc(C(=O)[O-])cc1	mol22743	O=C(O)Cc1ccc(C(=O)O)cc1
3.5275	AttenGpKa training set	0	-1	CC(=O)Oc1ccccc1C(=O)O	CC(=O)Oc1ccccc1C(=O)[O-]	mol27	CC(=O)Oc1ccccc1C(=O)O
3.72	AttenGpKa training set	0	-1	O=C(O)Cc1ccccc1C(=O)O	O=C(O)Cc1ccccc1C(=O)[O-],O=C([O-])Cc1ccccc1C(=O)O	mol22745	O=C(O)Cc1ccccc1C(=O)O
6.05	AttenGpKa training set	-1	-2	O=C(O)Cc1ccccc1C(=O)[O-],O=C([O-])Cc1ccccc1C(=O)O	O=C([O-])Cc1ccccc1C(=O)[O-]	mol22745	O=C(O)Cc1ccccc1C(=O)O
3.18	AttenGpKa training set	0	-1	COC(=O)c1ccccc1C(=O)O	COC(=O)c1ccccc1C(=O)[O-]	mol22746	COC(=O)c1ccccc1C(=O)O
3.89	AttenGpKa training set	0	-1	COC(=O)c1cccc(C(=O)O)c1	COC(=O)c1cccc(C(=O)[O-])c1	mol22747	COC(=O)c1cccc(C(=O)O)c1
3.83	AttenGpKa training set	0	-1	COC(=O)c1ccc(C(=O)O)cc1	COC(=O)c1ccc(C(=O)[O-])cc1	mol22748	COC(=O)c1ccc(C(=O)O)cc1
3.16	AttenGpKa training set	0	-1	Cc1cccc(C(=O)O)c1C(=O)O	Cc1cccc(C(=O)O)c1C(=O)[O-],Cc1cccc(C(=O)[O-])c1C(=O)O	mol22749	Cc1cccc(C(=O)O)c1C(=O)O
5.2	AttenGpKa training set	-1	-2	Cc1cccc(C(=O)O)c1C(=O)[O-],Cc1cccc(C(=O)[O-])c1C(=O)O	Cc1cccc(C(=O)[O-])c1C(=O)[O-]	mol22749	Cc1cccc(C(=O)O)c1C(=O)O
4.82	AttenGpKa training set	0	-1	Cc1cc(C(=O)O)cc(C(=O)O)c1	Cc1cc(C(=O)[O-])cc(C(=O)O)c1	mol22750	Cc1cc(C(=O)O)cc(C(=O)O)c1
3.6	AttenGpKa training set	-1	-2	Cc1cc(C(=O)[O-])cc(C(=O)O)c1	Cc1cc(C(=O)[O-])cc(C(=O)[O-])c1	mol22750	Cc1cc(C(=O)O)cc(C(=O)O)c1
4.21	AttenGpKa training set	0	-1	CC(C)(O)c1ccc(C(=O)O)cc1	CC(C)(O)c1ccc(C(=O)[O-])cc1	mol22753	CC(C)(O)c1ccc(C(=O)O)cc1
4.24	AttenGpKa training set	0	-1	CCCOc1ccccc1C(=O)O	CCCOc1ccccc1C(=O)[O-]	mol2051	CCCOc1ccccc1C(=O)O
4.18	AttenGpKa training set	0	-1	CC(C)(O)c1cccc(C(=O)O)c1	CC(C)(O)c1cccc(C(=O)[O-])c1	mol22754	CC(C)(O)c1cccc(C(=O)O)c1
4.15	AttenGpKa training set	0	-1	CC(C)Oc1cccc(C(=O)O)c1	CC(C)Oc1cccc(C(=O)[O-])c1	mol970	CC(C)Oc1cccc(C(=O)O)c1
4.68	AttenGpKa training set	0	-1	CC(C)Oc1ccc(C(=O)O)cc1	CC(C)Oc1ccc(C(=O)[O-])cc1	mol975	CC(C)Oc1ccc(C(=O)O)cc1
4.2	AttenGpKa training set	0	-1	CCCOc1cccc(C(=O)O)c1	CCCOc1cccc(C(=O)[O-])c1	mol2386	CCCOc1cccc(C(=O)O)c1
4.46	AttenGpKa training set	0	-1	CCCOc1ccc(C(=O)O)cc1	CCCOc1ccc(C(=O)[O-])cc1	mol958	CCCOc1ccc(C(=O)O)cc1
4.24	AttenGpKa training set	0	-1	CC(C)Oc1ccccc1C(=O)O	CC(C)Oc1ccccc1C(=O)[O-]	mol13857	CC(C)Oc1ccccc1C(=O)O
3.315	AttenGpKa training set	1	0	C[N+](C)(C)c1cccc(C(=O)O)c1	C[N+](C)(C)c1cccc(C(=O)[O-])c1	mol5330	C[N+](C)(C)c1cccc(C(=O)O)c1
3.405	AttenGpKa training set	1	0	C[N+](C)(C)c1ccc(C(=O)O)cc1	C[N+](C)(C)c1ccc(C(=O)[O-])cc1	mol22757	C[N+](C)(C)c1ccc(C(=O)O)cc1
1.265	AttenGpKa training set	1	0	C[N+](C)(C)c1ccccc1C(=O)O	C[N+](C)(C)c1ccccc1C(=O)[O-]	mol22758	C[N+](C)(C)c1ccccc1C(=O)O
5.9	AttenGpKa training set	-1	-2	Nc1ccc(C(=O)O)c(C(=O)[O-])c1,Nc1ccc(C(=O)[O-])c(C(=O)O)c1,[NH3+]c1ccc(C(=O)[O-])c(C(=O)[O-])c1	Nc1ccc(C(=O)[O-])c(C(=O)[O-])c1	mol22759	Nc1ccc(C(=O)O)c(C(=O)O)c1
3.3	AttenGpKa training set	0	-1	[NH3+]c1ccc(C(=O)[O-])c(C(=O)O)c1,[NH3+]c1ccc(C(=O)O)c(C(=O)[O-])c1,Nc1ccc(C(=O)O)c(C(=O)O)c1	Nc1ccc(C(=O)O)c(C(=O)[O-])c1,Nc1ccc(C(=O)[O-])c(C(=O)O)c1,[NH3+]c1ccc(C(=O)[O-])c(C(=O)[O-])c1	mol22759	Nc1ccc(C(=O)O)c(C(=O)O)c1
3.58	AttenGpKa training set	0	-1	Nc1cc(C(=O)O)ccc1C(=O)O,[NH3+]c1cc(C(=O)[O-])ccc1C(=O)O,[NH3+]c1cc(C(=O)O)ccc1C(=O)[O-]	Nc1cc(C(=O)O)ccc1C(=O)[O-],[NH3+]c1cc(C(=O)[O-])ccc1C(=O)[O-],Nc1cc(C(=O)[O-])ccc1C(=O)O	mol22760	Nc1cc(C(=O)O)ccc1C(=O)O
3.68	AttenGpKa training set	0	-1	Nc1cc(C(=O)O)cc(C(=O)O)c1,[NH3+]c1cc(C(=O)[O-])cc(C(=O)O)c1	[NH3+]c1cc(C(=O)[O-])cc(C(=O)[O-])c1,Nc1cc(C(=O)[O-])cc(C(=O)O)c1	mol22761	Nc1cc(C(=O)O)cc(C(=O)O)c1
3.62	AttenGpKa training set	0	-1	Cc1ccc(C(=O)O)cc1[N+](=O)[O-]	Cc1ccc(C(=O)[O-])cc1[N+](=O)[O-]	mol10575	Cc1ccc(C(=O)O)cc1[N+](=O)[O-]
5.8	AttenGpKa training set	-1	-2	Nc1cccc(C(=O)O)c1C(=O)[O-],Nc1cccc(C(=O)[O-])c1C(=O)O,[NH3+]c1cccc(C(=O)[O-])c1C(=O)[O-]	Nc1cccc(C(=O)[O-])c1C(=O)[O-]	mol22762	Nc1cccc(C(=O)O)c1C(=O)O
3.525	AttenGpKa training set	0	-1	[NH3+]c1cccc(C(=O)O)c1C(=O)[O-],Nc1cccc(C(=O)O)c1C(=O)O,[NH3+]c1cccc(C(=O)[O-])c1C(=O)O	Nc1cccc(C(=O)O)c1C(=O)[O-],Nc1cccc(C(=O)[O-])c1C(=O)O,[NH3+]c1cccc(C(=O)[O-])c1C(=O)[O-]	mol22762	Nc1cccc(C(=O)O)c1C(=O)O
1.3	AttenGpKa training set	1	0	[NH3+]c1cccc(C(=O)O)c1C(=O)O	[NH3+]c1cccc(C(=O)O)c1C(=O)[O-],Nc1cccc(C(=O)O)c1C(=O)O,[NH3+]c1cccc(C(=O)[O-])c1C(=O)O	mol22762	Nc1cccc(C(=O)O)c1C(=O)O
3.58	AttenGpKa training set	0	-1	Cc1cc(C(=O)O)ccc1[N+](=O)[O-]	Cc1cc(C(=O)[O-])ccc1[N+](=O)[O-]	mol10572	Cc1cc(C(=O)O)ccc1[N+](=O)[O-]
2.21	AttenGpKa training set	0	-1	Cc1cccc([N+](=O)[O-])c1C(=O)O	Cc1cccc([N+](=O)[O-])c1C(=O)[O-]	mol10570	Cc1cccc([N+](=O)[O-])c1C(=O)O
5.09	AttenGpKa training set	0	-1	CCOc1cc([NH3+])ccc1C(=O)[O-],CCOc1cc(N)ccc1C(=O)O	CCOc1cc(N)ccc1C(=O)[O-]	mol11049	CCOc1cc(N)ccc1C(=O)O
4.515	AttenGpKa training set	0	-1	O=C(O)c1cccc(C(=O)O)c1O	O=C(O)c1cccc(C(=O)O)c1[O-],O=C([O-])c1cccc(C(=O)O)c1O	mol22765	O=C(O)c1cccc(C(=O)O)c1O
1.865	AttenGpKa training set	-1	-2	O=C(O)c1cccc(C(=O)O)c1[O-],O=C([O-])c1cccc(C(=O)O)c1O	O=C([O-])c1cccc(C(=O)[O-])c1O,O=C([O-])c1cccc(C(=O)O)c1[O-]	mol22765	O=C(O)c1cccc(C(=O)O)c1O
3.52	AttenGpKa training set	-1	-2	O=C([O-])c1cc(O)cc(C(=O)O)c1,O=C(O)c1cc([O-])cc(C(=O)O)c1	O=C([O-])c1cc([O-])cc(C(=O)O)c1,O=C([O-])c1cc(O)cc(C(=O)[O-])c1	mol22767	O=C(O)c1cc(O)cc(C(=O)O)c1
4.62	AttenGpKa training set	0	-1	O=C(O)c1cc(O)cc(C(=O)O)c1	O=C([O-])c1cc(O)cc(C(=O)O)c1,O=C(O)c1cc([O-])cc(C(=O)O)c1	mol22767	O=C(O)c1cc(O)cc(C(=O)O)c1
10.39	AttenGpKa training set	-2	-3	O=C([O-])c1cc([O-])cc(C(=O)O)c1,O=C([O-])c1cc(O)cc(C(=O)[O-])c1	O=C([O-])c1cc([O-])cc(C(=O)[O-])c1	mol22767	O=C(O)c1cc(O)cc(C(=O)O)c1
3.68	AttenGpKa training set	0	-1	Nc1cc(C(=O)O)cc([N+](=O)[O-])c1,[NH3+]c1cc(C(=O)[O-])cc([N+](=O)[O-])c1	Nc1cc(C(=O)[O-])cc([N+](=O)[O-])c1	mol10119	Nc1cc(C(=O)O)cc([N+](=O)[O-])c1
4.075	AttenGpKa training set	0	-1	Nc1ccc(C(=O)O)cc1[N+](=O)[O-],[NH3+]c1ccc(C(=O)[O-])cc1[N+](=O)[O-]	Nc1ccc(C(=O)[O-])cc1[N+](=O)[O-]	mol20548	Nc1ccc(C(=O)O)cc1[N+](=O)[O-]
-2.67	AttenGpKa training set	1	0	[NH3+]c1ccc(C(=O)O)cc1[N+](=O)[O-]	Nc1ccc(C(=O)O)cc1[N+](=O)[O-],[NH3+]c1ccc(C(=O)[O-])cc1[N+](=O)[O-]	mol20548	Nc1ccc(C(=O)O)cc1[N+](=O)[O-]
0.63	AttenGpKa training set	1	0	[NH3+]c1ccc(C(=O)O)c([N+](=O)[O-])c1	Nc1ccc(C(=O)O)c([N+](=O)[O-])c1,[NH3+]c1ccc(C(=O)[O-])c([N+](=O)[O-])c1	mol8472	Nc1ccc(C(=O)O)c([N+](=O)[O-])c1
3.42	AttenGpKa training set	0	-1	Nc1ccc(C(=O)O)c([N+](=O)[O-])c1,[NH3+]c1ccc(C(=O)[O-])c([N+](=O)[O-])c1	Nc1ccc(C(=O)[O-])c([N+](=O)[O-])c1	mol8472	Nc1ccc(C(=O)O)c([N+](=O)[O-])c1
3.95	AttenGpKa training set	0	-1	COCOc1ccccc1C(=O)O	COCOc1ccccc1C(=O)[O-]	mol22768	COCOc1ccccc1C(=O)O
4.06	AttenGpKa training set	0	-1	O=C(O)c1cc(CO)cc(CO)c1	O=C([O-])c1cc(CO)cc(CO)c1	mol22769	O=C(O)c1cc(CO)cc(CO)c1
4.405	AttenGpKa training set	0	-1	COc1ccc(C(=O)O)cc1OC	COc1ccc(C(=O)[O-])cc1OC	mol10894	COc1ccc(C(=O)O)cc1OC
3.755	AttenGpKa training set	0	-1	COc1cccc(C(=O)O)c1OC	COc1cccc(C(=O)[O-])c1OC	mol10891	COc1cccc(C(=O)O)c1OC
4.47	AttenGpKa training set	0	-1	COc1ccc(C(=O)O)c(OC)c1	COc1ccc(C(=O)[O-])c(OC)c1	mol10892	COc1ccc(C(=O)O)c(OC)c1
3.97	AttenGpKa training set	0	-1	COc1cc(OC)cc(C(=O)O)c1	COc1cc(OC)cc(C(=O)[O-])c1	mol10895	COc1cc(OC)cc(C(=O)O)c1
3.44	AttenGpKa training set	0	-1	COc1cccc(OC)c1C(=O)O	COc1cccc(OC)c1C(=O)[O-]	mol10893	COc1cccc(OC)c1C(=O)O
1.973333333	AttenGpKa training set	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1O	O=C([O-])c1cccc([N+](=O)[O-])c1O,O=C(O)c1cccc([N+](=O)[O-])c1[O-]	mol1790	O=C(O)c1cccc([N+](=O)[O-])c1O
10.285	AttenGpKa training set	-1	-2	O=C([O-])c1cccc([N+](=O)[O-])c1O,O=C(O)c1cccc([N+](=O)[O-])c1[O-]	O=C([O-])c1cccc([N+](=O)[O-])c1[O-]	mol1790	O=C(O)c1cccc([N+](=O)[O-])c1O
10.35666667	AttenGpKa training set	-1	-2	O=C([O-])c1cc([N+](=O)[O-])ccc1O,O=C(O)c1cc([N+](=O)[O-])ccc1[O-]	O=C([O-])c1cc([N+](=O)[O-])ccc1[O-]	mol2553	O=C(O)c1cc([N+](=O)[O-])ccc1O
2.093333333	AttenGpKa training set	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1O	O=C([O-])c1cc([N+](=O)[O-])ccc1O,O=C(O)c1cc([N+](=O)[O-])ccc1[O-]	mol2553	O=C(O)c1cc([N+](=O)[O-])ccc1O
2.23	AttenGpKa training set	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
2.24	AttenGpKa training set	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-]
3.5	AttenGpKa training set	0	-1	O=C(O)c1ccc([N+](=O)[O-])c(O)c1	O=C([O-])c1ccc([N+](=O)[O-])c(O)c1,O=C(O)c1ccc([N+](=O)[O-])c([O-])c1	mol22771	O=C(O)c1ccc([N+](=O)[O-])c(O)c1
2.18	AttenGpKa training set	1	0	C[S+](C)c1ccccc1C(=O)O	C[S+](C)c1ccccc1C(=O)[O-]	mol22772	C[S+](C)c1ccccc1C(=O)O
3.145	AttenGpKa training set	1	0	C[S+](C)c1cccc(C(=O)O)c1	C[S+](C)c1cccc(C(=O)[O-])c1	mol11047	C[S+](C)c1cccc(C(=O)O)c1
3.18	AttenGpKa training set	1	0	C[S+](C)c1ccc(C(=O)O)cc1	C[S+](C)c1ccc(C(=O)[O-])cc1	mol11048	C[S+](C)c1ccc(C(=O)O)cc1
4.39	AttenGpKa training set	-1	-2	O=C([O-])c1cc(F)cc(C(=O)O)c1	O=C([O-])c1cc(F)cc(C(=O)[O-])c1	mol22773	O=C(O)c1cc(F)cc(C(=O)O)c1
3.24	AttenGpKa training set	0	-1	O=C(O)c1cc(F)cc(C(=O)O)c1	O=C([O-])c1cc(F)cc(C(=O)O)c1	mol22773	O=C(O)c1cc(F)cc(C(=O)O)c1
3.1	AttenGpKa training set	0	-1	C[S@+]([O-])c1ccccc1C(=O)O	C[S@+]([O-])c1ccccc1C(=O)[O-]	mol22774	C[S+]([O-])c1ccccc1C(=O)O
3.66	AttenGpKa training set	0	-1	C[S@+]([O-])c1ccc(C(=O)O)cc1	C[S@+]([O-])c1ccc(C(=O)[O-])cc1	mol22775	C[S+]([O-])c1ccc(C(=O)O)cc1
3.54	AttenGpKa training set	0	-1	O=C(O)c1ccc(F)c([N+](=O)[O-])c1	O=C([O-])c1ccc(F)c([N+](=O)[O-])c1	mol13913	O=C(O)c1ccc(F)c([N+](=O)[O-])c1
2.89	AttenGpKa training set	0	-1	COc1ccc(Cl)c(C(=O)O)c1	COc1ccc(Cl)c(C(=O)[O-])c1	mol22778	COc1ccc(Cl)c(C(=O)O)c1
3.03	AttenGpKa training set	0	-1	Cc1ccc2ccccc2c1C(=O)O	Cc1ccc2ccccc2c1C(=O)[O-]	mol1923	Cc1ccc2ccccc2c1C(=O)O
4.39	AttenGpKa training set	0	-1	[NH3+]c1cc(C(=O)[O-])c2ccccc2c1,Nc1cc(C(=O)O)c2ccccc2c1	Nc1cc(C(=O)[O-])c2ccccc2c1	mol5295	Nc1cc(C(=O)O)c2ccccc2c1
2.61	AttenGpKa training set	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
4.46	AttenGpKa training set	0	-1	Nc1cc(C(=O)O)cc2ccccc12,[NH3+]c1cc(C(=O)[O-])cc2ccccc12	Nc1cc(C(=O)[O-])cc2ccccc12	mol5296	Nc1cc(C(=O)O)cc2ccccc12
2.89	AttenGpKa training set	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
11.76	AttenGpKa training set	-1	-2	O=C(O)c1ccc2ccccc2c1[O-],O=C([O-])c1ccc2ccccc2c1O	O=C([O-])c1ccc2ccccc2c1[O-]	mol22798	O=C(O)c1ccc2ccccc2c1O
3.86	AttenGpKa training set	0	-1	O=C(O)c1ccc2ccccc2c1O	O=C(O)c1ccc2ccccc2c1[O-],O=C([O-])c1ccc2ccccc2c1O	mol22798	O=C(O)c1ccc2ccccc2c1O
10.92	AttenGpKa training set	-1	-2	O=C(O)c1cc2ccccc2cc1[O-],O=C([O-])c1cc2ccccc2cc1O	O=C([O-])c1cc2ccccc2cc1[O-]	mol11489	O=C(O)c1cc2ccccc2cc1O
3.56	AttenGpKa training set	0	-1	O=C(O)c1cc2ccccc2cc1O	O=C(O)c1cc2ccccc2cc1[O-],O=C([O-])c1cc2ccccc2cc1O	mol11489	O=C(O)c1cc2ccccc2cc1O
2.47	AttenGpKa training set	0	-1	O=C(O)c1cc(Cl)ccc1Cl	O=C([O-])c1cc(Cl)ccc1Cl	mol10034	O=C(O)c1cc(Cl)ccc1Cl
2.74	AttenGpKa training set	0	-1	O=C(O)c1ccc(Cl)cc1Cl	O=C([O-])c1ccc(Cl)cc1Cl	mol10033	O=C(O)c1ccc(Cl)cc1Cl
1.82	AttenGpKa training set	0	-1	O=C(O)c1c(Cl)cccc1Cl	O=C([O-])c1c(Cl)cccc1Cl	mol10035	O=C(O)c1c(Cl)cccc1Cl
3.64	AttenGpKa training set	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
3.3	AttenGpKa training set	0	-1	O=C(O)c1cc(Cl)cc(Cl)c1	O=C([O-])c1cc(Cl)cc(Cl)c1	mol2012	O=C(O)c1cc(Cl)cc(Cl)c1
2.67	AttenGpKa training set	0	-1	O=C(O)c1cccc(Cl)c1Cl	O=C([O-])c1cccc(Cl)c1Cl	mol10032	O=C(O)c1cccc(Cl)c1Cl
2.73	AttenGpKa training set	0	-1	O=C(O)c1ccccc1C(F)(F)F	O=C([O-])c1ccccc1C(F)(F)F	mol22804	O=C(O)c1ccccc1C(F)(F)F
4.21	AttenGpKa training set	0	-1	O=C(O)c1ccc(C2CCCC2)cc1	O=C([O-])c1ccc(C2CCCC2)cc1	mol2343	O=C(O)c1ccc(C2CCCC2)cc1
3.01	AttenGpKa training set	0	-1	CC(=O)Nc1cccc(C)c1C(=O)O	CC(=O)Nc1cccc(C)c1C(=O)[O-]	mol11360	CC(=O)Nc1cccc(C)c1C(=O)O
2.78	AttenGpKa training set	1	0	CCc1cc([NH3+])cc(CC)c1C(=O)O	CCc1cc([NH3+])cc(CC)c1C(=O)[O-],CCc1cc(N)cc(CC)c1C(=O)O	mol8468	CCc1cc(N)cc(CC)c1C(=O)O
4.76	AttenGpKa training set	0	-1	CCc1cc([NH3+])cc(CC)c1C(=O)[O-],CCc1cc(N)cc(CC)c1C(=O)O	CCc1cc(N)cc(CC)c1C(=O)[O-]	mol8468	CCc1cc(N)cc(CC)c1C(=O)O
4.52	AttenGpKa training set	0	-1	N#CSc1cc(C(=O)[O-])ccc1[NH3+],N#CSc1cc(C(=O)O)ccc1N	N#CSc1cc(C(=O)[O-])ccc1N	mol20549	N#CSc1cc(C(=O)O)ccc1N
4.36	AttenGpKa training set	0	-1	COC(=O)c1ccccc1CC(=O)O	COC(=O)c1ccccc1CC(=O)[O-]	mol22822	COC(=O)c1ccccc1CC(=O)O
4.12	AttenGpKa training set	0	-1	COC(=O)Cc1ccccc1C(=O)O	COC(=O)Cc1ccccc1C(=O)[O-]	mol22823	COC(=O)Cc1ccccc1C(=O)O
4.165	AttenGpKa training set	0	-1	C[Si](C)(C)c1cccc(C(=O)O)c1	C[Si](C)(C)c1cccc(C(=O)[O-])c1	mol11396	C[Si](C)(C)c1cccc(C(=O)O)c1
4.27	AttenGpKa training set	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
4.53	AttenGpKa training set	0	-1	CCCCOc1ccc(C(=O)O)cc1	CCCCOc1ccc(C(=O)[O-])cc1	mol13210	CCCCOc1ccc(C(=O)O)cc1
4.25	AttenGpKa training set	0	-1	CCCCOc1cccc(C(=O)O)c1	CCCCOc1cccc(C(=O)[O-])c1	mol2057	CCCCOc1cccc(C(=O)O)c1
3.65	AttenGpKa training set	1	0	C[N+](C)(C)Cc1cccc(C(=O)O)c1	C[N+](C)(C)Cc1cccc(C(=O)[O-])c1	mol22829	C[N+](C)(C)Cc1cccc(C(=O)O)c1
3.64	AttenGpKa training set	1	0	C[N+](C)(C)Cc1ccc(C(=O)O)cc1	C[N+](C)(C)Cc1ccc(C(=O)[O-])cc1	mol22830	C[N+](C)(C)Cc1ccc(C(=O)O)cc1
3.21	AttenGpKa training set	0	-1	O=C([O-])c1c(F)c(F)[nH+]c(F)c1F,O=C(O)c1c(F)c(F)nc(F)c1F	O=C([O-])c1c(F)c(F)nc(F)c1F	mol22831	O=C(O)c1c(F)c(F)nc(F)c1F
3.03	AttenGpKa training set	0	-1	O=Cc1cc(C(=O)O)cc([N+](=O)[O-])c1	O=Cc1cc(C(=O)[O-])cc([N+](=O)[O-])c1	mol22832	O=Cc1cc(C(=O)O)cc([N+](=O)[O-])c1
4.0	AttenGpKa training set	0	-1	O=Cc1ccc([N+](=O)[O-])cc1C(=O)O	O=Cc1ccc([N+](=O)[O-])cc1C(=O)[O-]	mol22833	O=Cc1ccc([N+](=O)[O-])cc1C(=O)O
4.26	AttenGpKa training set	0	-1	COC(=O)c1ccc(C(=O)O)c(N)c1,COC(=O)c1ccc(C(=O)[O-])c([NH3+])c1	COC(=O)c1ccc(C(=O)[O-])c(N)c1	mol22835	COC(=O)c1ccc(C(=O)O)c(N)c1
2.7	AttenGpKa training set	0	-1	CC(=O)Nc1ccc(O)c(C(=O)O)c1	CC(=O)Nc1ccc(O)c(C(=O)[O-])c1,CC(=O)Nc1ccc([O-])c(C(=O)O)c1	mol22837	CC(=O)Nc1ccc(O)c(C(=O)O)c1
12.9	AttenGpKa training set	-1	-2	CC(=O)Nc1ccc(O)c(C(=O)[O-])c1,CC(=O)Nc1ccc([O-])c(C(=O)O)c1	CC(=O)Nc1ccc([O-])c(C(=O)[O-])c1	mol22837	CC(=O)Nc1ccc(O)c(C(=O)O)c1
4.96	AttenGpKa training set	0	-1	CCCOc1cc([NH3+])ccc1C(=O)[O-],CCCOc1cc(N)ccc1C(=O)O	CCCOc1cc(N)ccc1C(=O)[O-]	mol20536	CCCOc1cc(N)ccc1C(=O)O
2.51	AttenGpKa training set	0	-1	COC(=O)c1ccc(O)c(C(=O)O)c1	COC(=O)c1ccc(O)c(C(=O)[O-])c1,COC(=O)c1ccc([O-])c(C(=O)O)c1	mol22841	COC(=O)c1ccc(O)c(C(=O)O)c1
11.91	AttenGpKa training set	-1	-2	COC(=O)c1ccc(O)c(C(=O)[O-])c1,COC(=O)c1ccc([O-])c(C(=O)O)c1	COC(=O)c1ccc([O-])c(C(=O)[O-])c1	mol22841	COC(=O)c1ccc(O)c(C(=O)O)c1
4.32	AttenGpKa training set	0	-1	COc1c(C(=O)O)cccc1C(=O)O	COc1c(C(=O)[O-])cccc1C(=O)O	mol22842	COc1c(C(=O)O)cccc1C(=O)O
2.91	AttenGpKa training set	-1	-2	COc1c(C(=O)[O-])cccc1C(=O)O	COc1c(C(=O)[O-])cccc1C(=O)[O-]	mol22842	COc1c(C(=O)O)cccc1C(=O)O
4.67	AttenGpKa training set	0	-1	COc1cc(C(=O)O)cc(C(=O)O)c1	COc1cc(C(=O)[O-])cc(C(=O)O)c1	mol22843	COc1cc(C(=O)O)cc(C(=O)O)c1
3.46	AttenGpKa training set	-1	-2	COc1cc(C(=O)[O-])cc(C(=O)O)c1	COc1cc(C(=O)[O-])cc(C(=O)[O-])c1	mol22843	COc1cc(C(=O)O)cc(C(=O)O)c1
3.7	AttenGpKa training set	0	-1	COCOc1c(C)cccc1C(=O)O	COCOc1c(C)cccc1C(=O)[O-]	mol22844	COCOc1c(C)cccc1C(=O)O
3.72	AttenGpKa training set	0	-1	COc1ccc(C(=O)O)cc1[N+](=O)[O-]	COc1ccc(C(=O)[O-])cc1[N+](=O)[O-]	mol21735	COc1ccc(C(=O)O)cc1[N+](=O)[O-]
4.27	AttenGpKa training set	0	-1	COc1cc(C(=O)O)cc(OC)c1O	COc1cc(C(=O)O)cc(OC)c1[O-],COc1cc(C(=O)[O-])cc(OC)c1O	mol10904	COc1cc(C(=O)O)cc(OC)c1O
9.0	AttenGpKa training set	-1	-2	COc1cc(C(=O)O)cc(OC)c1[O-],COc1cc(C(=O)[O-])cc(OC)c1O	COc1cc(C(=O)[O-])cc(OC)c1[O-]	mol10904	COc1cc(C(=O)O)cc(OC)c1O
3.99	AttenGpKa training set	0	-1	O=C(O)c1cccc(-c2ccccc2)c1	O=C([O-])c1cccc(-c2ccccc2)c1	mol22858	O=C(O)c1cccc(-c2ccccc2)c1
4.35	AttenGpKa training set	0	-1	O=C(O)c1ccc(-c2ccccc2)cc1	O=C([O-])c1ccc(-c2ccccc2)cc1	mol2996	O=C(O)c1ccc(-c2ccccc2)cc1
3.46	AttenGpKa training set	0	-1	O=C(O)c1ccccc1-c1ccccc1	O=C([O-])c1ccccc1-c1ccccc1	mol15685	O=C(O)c1ccccc1-c1ccccc1
3.81	AttenGpKa training set	0	-1	O=C(O)c1cccc(Br)c1	O=C([O-])c1cccc(Br)c1	mol5597	O=C(O)c1cccc(Br)c1
2.985	AttenGpKa training set	0	-1	O=C(O)c1ccccc1Br	O=C([O-])c1ccccc1Br	mol5596	O=C(O)c1ccccc1Br
3.98	AttenGpKa training set	0	-1	O=C(O)c1ccc(Br)cc1	O=C([O-])c1ccc(Br)cc1	mol872	O=C(O)c1ccc(Br)cc1
3.585	AttenGpKa training set	0	-1	CS(=O)(=O)c1cccc(C(=O)O)c1	CS(=O)(=O)c1cccc(C(=O)[O-])c1	mol1095	CS(=O)(=O)c1cccc(C(=O)O)c1
3.52	AttenGpKa training set	0	-1	CS(=O)(=O)c1ccc(C(=O)O)cc1	CS(=O)(=O)c1ccc(C(=O)[O-])cc1	mol1102	CS(=O)(=O)c1ccc(C(=O)O)cc1
2.76	AttenGpKa training set	0	-1	CS(=O)(=O)c1ccccc1C(=O)O	CS(=O)(=O)c1ccccc1C(=O)[O-]	mol22861	CS(=O)(=O)c1ccccc1C(=O)O
2.83	AttenGpKa training set	0	-1	Cc1cc2ccccc2c(C(=O)O)c1C	Cc1cc2ccccc2c(C(=O)[O-])c1C	mol1894	Cc1cc2ccccc2c(C(=O)O)c1C
3.13	AttenGpKa training set	0	-1	O=C(O)c1cc(Cl)cc([N+](=O)[O-])c1	O=C([O-])c1cc(Cl)cc([N+](=O)[O-])c1	mol13916	O=C(O)c1cc(Cl)cc([N+](=O)[O-])c1
2.09	AttenGpKa training set	0	-1	O=C(O)c1cccc(Cl)c1[N+](=O)[O-]	O=C([O-])c1cccc(Cl)c1[N+](=O)[O-]	mol22863	O=C(O)c1cccc(Cl)c1[N+](=O)[O-]
3.32	AttenGpKa training set	0	-1	O=C(O)c1ccc(Cl)c([N+](=O)[O-])c1	O=C([O-])c1ccc(Cl)c([N+](=O)[O-])c1	mol13912	O=C(O)c1ccc(Cl)c([N+](=O)[O-])c1
1.82	AttenGpKa training set	0	-1	O=C(O)c1cc(Cl)ccc1[N+](=O)[O-]	O=C([O-])c1cc(Cl)ccc1[N+](=O)[O-]	mol22865	O=C(O)c1cc(Cl)ccc1[N+](=O)[O-]
2.2	AttenGpKa training set	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1Cl	O=C([O-])c1cc([N+](=O)[O-])ccc1Cl	mol1025	O=C(O)c1cc([N+](=O)[O-])ccc1Cl
2.0	AttenGpKa training set	0	-1	O=C(O)c1ccc(Cl)cc1[N+](=O)[O-]	O=C([O-])c1ccc(Cl)cc1[N+](=O)[O-]	mol22866	O=C(O)c1ccc(Cl)cc1[N+](=O)[O-]
2.04	AttenGpKa training set	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1Cl	O=C([O-])c1cccc([N+](=O)[O-])c1Cl	mol1020	O=C(O)c1cccc([N+](=O)[O-])c1Cl
1.975	AttenGpKa training set	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1Cl	O=C([O-])c1ccc([N+](=O)[O-])cc1Cl	mol1893	O=C(O)c1ccc([N+](=O)[O-])cc1Cl
1.41	AttenGpKa training set	0	-1	O=C(O)c1c(Cl)cccc1[N+](=O)[O-]	O=C([O-])c1c(Cl)cccc1[N+](=O)[O-]	mol1029	O=C(O)c1c(Cl)cccc1[N+](=O)[O-]
3.68	AttenGpKa training set	0	-1	[NH3+]S(=O)(=O)c1cccc(C(=O)[O-])c1,NS(=O)(=O)c1cccc(C(=O)O)c1	[NH-]S(=O)(=O)c1cccc(C(=O)O)c1,NS(=O)(=O)c1cccc(C(=O)[O-])c1	mol10332	NS(=O)(=O)c1cccc(C(=O)O)c1
10.68	AttenGpKa training set	-1	-2	NS(=O)(=O)c1ccccc1C(=O)[O-],[NH-]S(=O)(=O)c1ccccc1C(=O)O	[NH-]S(=O)(=O)c1ccccc1C(=O)[O-]	mol13911	NS(=O)(=O)c1ccccc1C(=O)O
2.91	AttenGpKa training set	0	-1	NS(=O)(=O)c1ccccc1C(=O)O,[NH3+]S(=O)(=O)c1ccccc1C(=O)[O-]	NS(=O)(=O)c1ccccc1C(=O)[O-],[NH-]S(=O)(=O)c1ccccc1C(=O)O	mol13911	NS(=O)(=O)c1ccccc1C(=O)O
3.47	AttenGpKa training set	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
4.12	AttenGpKa training set	-1	-2	O=C(O)c1cccc(S(=O)(=O)[O-])c1,O=C([O-])c1cccc(S(=O)(=O)O)c1	O=C([O-])c1cccc(S(=O)(=O)[O-])c1	mol22867	O=C(O)c1cccc(S(=O)(=O)O)c1
4.03	AttenGpKa training set	-1	-2	O=C([O-])c1ccc(S(=O)(=O)O)cc1,O=C(O)c1ccc(S(=O)(=O)[O-])cc1	O=C([O-])c1ccc(S(=O)(=O)[O-])cc1	mol10127	O=C(O)c1ccc(S(=O)(=O)O)cc1
3.82	AttenGpKa training set	-1	-2	O=C([O-])c1ccccc1S(=O)(=O)O,O=C(O)c1ccccc1S(=O)(=O)[O-]	O=C([O-])c1ccccc1S(=O)(=O)[O-]	mol22868	O=C(O)c1ccccc1S(=O)(=O)O
3.82	AttenGpKa training set	0	-1	COc1cc2ccccc2cc1C(=O)O	COc1cc2ccccc2cc1C(=O)[O-]	mol2019	COc1cc2ccccc2cc1C(=O)O
4.02	AttenGpKa training set	0	-1	O=C(O)c1ccc([C@]23CCC[C@H]2C3)cc1	O=C([O-])c1ccc([C@]23CCC[C@H]2C3)cc1	mol11826	O=C(O)c1ccc(C23CCCC2C3)cc1
3.2	AttenGpKa training set	0	-1	O=C(O)c1ccc2cccc(O)c2c1O	O=C(O)c1ccc2cccc([O-])c2c1O,O=C([O-])c1ccc2cccc(O)c2c1O,O=C(O)c1ccc2cccc(O)c2c1[O-]	mol22882	O=C(O)c1ccc2cccc(O)c2c1O
12.0	AttenGpKa training set	-2	-3	O=C([O-])c1ccc2cccc([O-])c2c1O,O=C(O)c1ccc2cccc([O-])c2c1[O-],O=C([O-])c1ccc2cccc(O)c2c1[O-]	O=C([O-])c1ccc2cccc([O-])c2c1[O-]	mol22882	O=C(O)c1ccc2cccc(O)c2c1O
5.6	AttenGpKa training set	-1	-2	O=C(O)c1ccc([O-])c2c(O)cccc12,O=C([O-])c1ccc(O)c2c(O)cccc12,O=C(O)c1ccc(O)c2c([O-])cccc12	O=C(O)c1ccc([O-])c2c([O-])cccc12,O=C([O-])c1ccc([O-])c2c(O)cccc12,O=C([O-])c1ccc(O)c2c([O-])cccc12	mol22883	O=C(O)c1ccc(O)c2c(O)cccc12
8.2	AttenGpKa training set	-1	-2	O=C(O)c1ccc([O-])c2c(O)cccc12,O=C([O-])c1ccc(O)c2c(O)cccc12,O=C(O)c1ccc(O)c2c([O-])cccc12	O=C(O)c1ccc([O-])c2c([O-])cccc12,O=C([O-])c1ccc([O-])c2c(O)cccc12,O=C([O-])c1ccc(O)c2c([O-])cccc12	mol22883	O=C(O)c1ccc(O)c2c(O)cccc12
4.39	AttenGpKa training set	0	-1	O=C(O)c1ccc(C2CCCCC2)cc1	O=C([O-])c1ccc(C2CCCCC2)cc1	mol806	O=C(O)c1ccc(C2CCCCC2)cc1
3.4	AttenGpKa training set	0	-1	[NH3+]c1cc(Cl)cc(C(=O)[O-])c1Cl,Nc1cc(Cl)cc(C(=O)O)c1Cl	Nc1cc(Cl)cc(C(=O)[O-])c1Cl	mol21736	Nc1cc(Cl)cc(C(=O)O)c1Cl
0.91	AttenGpKa training set	1	0	[NH3+]c1cc(Cl)c(C(=O)O)c(Cl)c1	[NH3+]c1cc(Cl)c(C(=O)[O-])c(Cl)c1,Nc1cc(Cl)c(C(=O)O)c(Cl)c1	mol8467	Nc1cc(Cl)c(C(=O)O)c(Cl)c1
2.96	AttenGpKa training set	0	-1	[NH3+]c1cc(Cl)c(C(=O)[O-])c(Cl)c1,Nc1cc(Cl)c(C(=O)O)c(Cl)c1	Nc1cc(Cl)c(C(=O)[O-])c(Cl)c1	mol8467	Nc1cc(Cl)c(C(=O)O)c(Cl)c1
2.283333333	AttenGpKa training set	0	-1	O=C(O)c1cc(Cl)cc(Cl)c1O	O=C([O-])c1cc(Cl)cc(Cl)c1O,O=C(O)c1cc(Cl)cc(Cl)c1[O-]	mol10043	O=C(O)c1cc(Cl)cc(Cl)c1O
10.91	AttenGpKa training set	-1	-2	O=C([O-])c1cc(Cl)cc(Cl)c1O,O=C(O)c1cc(Cl)cc(Cl)c1[O-]	O=C([O-])c1cc(Cl)cc(Cl)c1[O-]	mol10043	O=C(O)c1cc(Cl)cc(Cl)c1O
1.68	AttenGpKa training set	0	-1	O=C(O)c1c(Cl)ccc(O)c1Cl	O=C([O-])c1c(Cl)ccc(O)c1Cl,O=C(O)c1c(Cl)ccc([O-])c1Cl	mol22886	O=C(O)c1c(Cl)ccc(O)c1Cl
3.82	AttenGpKa training set	0	-1	O=C(O)c1cc(Cl)c(O)c(Cl)c1	O=C(O)c1cc(Cl)c([O-])c(Cl)c1,O=C([O-])c1cc(Cl)c(O)c(Cl)c1	mol10044	O=C(O)c1cc(Cl)c(O)c(Cl)c1
3.86	AttenGpKa training set	-1	-2	O=C([O-])C/C(=C/c1ccccc1)C(=O)O,O=C(O)C/C(=C/c1ccccc1)C(=O)[O-]	O=C([O-])C/C(=C/c1ccccc1)C(=O)[O-]	mol22898	O=C(O)C/C(=C/c1ccccc1)C(=O)O
3.44	AttenGpKa training set	0	-1	Cc1cc(C(C)(C)C)cc(C)c1C(=O)O	Cc1cc(C(C)(C)C)cc(C)c1C(=O)[O-]	mol14288	Cc1cc(C(C)(C)C)cc(C)c1C(=O)O
4.15	AttenGpKa training set	0	-1	CCOC(=O)Cc1ccccc1C(=O)O	CCOC(=O)Cc1ccccc1C(=O)[O-]	mol22906	CCOC(=O)Cc1ccccc1C(=O)O
4.55	AttenGpKa training set	0	-1	CCCCCOc1ccc(C(=O)O)cc1	CCCCCOc1ccc(C(=O)[O-])cc1	mol14292	CCCCCOc1ccc(C(=O)O)cc1
3.87	AttenGpKa training set	1	0	C[N+](C)(C)CCc1ccc(C(=O)O)cc1	C[N+](C)(C)CCc1ccc(C(=O)[O-])cc1	mol22910	C[N+](C)(C)CCc1ccc(C(=O)O)cc1
3.27	AttenGpKa training set	1	0	CC[N+](C)(CC)c1cccc(C(=O)O)c1	CC[N+](C)(CC)c1cccc(C(=O)[O-])c1	mol22911	CC[N+](C)(CC)c1cccc(C(=O)O)c1
3.12	AttenGpKa training set	0	-1	NC(=O)c1cc(C(=O)O)ccc1C(=O)O	NC(=O)c1cc(C(=O)O)ccc1C(=O)[O-],NC(=O)c1cc(C(=O)[O-])ccc1C(=O)O	mol22912	NC(=O)c1cc(C(=O)O)ccc1C(=O)O
3.36	AttenGpKa training set	0	-1	NC(=O)c1ccc(C(=O)O)cc1C(=O)O	NC(=O)c1ccc(C(=O)[O-])cc1C(=O)O,NC(=O)c1ccc(C(=O)O)cc1C(=O)[O-]	mol22913	NC(=O)c1ccc(C(=O)O)cc1C(=O)O
3.35	AttenGpKa training set	0	-1	C[NH+](C)c1cc(C(=O)O)ccc1C(=O)[O-],CN(C)c1cc(C(=O)O)ccc1C(=O)O,C[NH+](C)c1cc(C(=O)[O-])ccc1C(=O)O	CN(C)c1cc(C(=O)O)ccc1C(=O)[O-],C[NH+](C)c1cc(C(=O)[O-])ccc1C(=O)[O-],CN(C)c1cc(C(=O)[O-])ccc1C(=O)O	mol22915	CN(C)c1cc(C(=O)O)ccc1C(=O)O
4.44	AttenGpKa training set	0	-1	CNc1cc(C(=O)OC)ccc1C(=O)O,C[NH2+]c1cc(C(=O)OC)ccc1C(=O)[O-]	CNc1cc(C(=O)OC)ccc1C(=O)[O-]	mol22917	CNc1cc(C(=O)OC)ccc1C(=O)O
3.66	AttenGpKa training set	0	-1	CCCc1ccc(C(=O)O)cc1[N+](=O)[O-]	CCCc1ccc(C(=O)[O-])cc1[N+](=O)[O-]	mol22918	CCCc1ccc(C(=O)O)cc1[N+](=O)[O-]
3.67	AttenGpKa training set	0	-1	CC(C)c1ccc(C(=O)O)cc1[N+](=O)[O-]	CC(C)c1ccc(C(=O)[O-])cc1[N+](=O)[O-]	mol22919	CC(C)c1ccc(C(=O)O)cc1[N+](=O)[O-]
5.8	AttenGpKa training set	-1	-2	C[NH+](C)c1ccc(C(=O)[O-])c(C(=O)[O-])c1,CN(C)c1ccc(C(=O)O)c(C(=O)[O-])c1,CN(C)c1ccc(C(=O)[O-])c(C(=O)O)c1	CN(C)c1ccc(C(=O)[O-])c(C(=O)[O-])c1	mol22920	CN(C)c1ccc(C(=O)O)c(C(=O)O)c1
3.1	AttenGpKa training set	0	-1	CN(C)c1ccc(C(=O)O)c(C(=O)O)c1,C[NH+](C)c1ccc(C(=O)O)c(C(=O)[O-])c1,C[NH+](C)c1ccc(C(=O)[O-])c(C(=O)O)c1	C[NH+](C)c1ccc(C(=O)[O-])c(C(=O)[O-])c1,CN(C)c1ccc(C(=O)O)c(C(=O)[O-])c1,CN(C)c1ccc(C(=O)[O-])c(C(=O)O)c1	mol22920	CN(C)c1ccc(C(=O)O)c(C(=O)O)c1
5.25	AttenGpKa training set	0	-1	CC(C)(C)Oc1cc(N)ccc1C(=O)O,CC(C)(C)Oc1cc([NH3+])ccc1C(=O)[O-]	CC(C)(C)Oc1cc(N)ccc1C(=O)[O-]	mol22921	CC(C)(C)Oc1cc(N)ccc1C(=O)O
2.52	AttenGpKa training set	0	-1	O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1	O=C(O)c1ccc(C(=O)[O-])c(C(=O)O)c1,O=C(O)c1ccc(C(=O)O)c(C(=O)[O-])c1,O=C([O-])c1ccc(C(=O)O)c(C(=O)O)c1	mol10831	O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1
3.84	AttenGpKa training set	-2	-3	O=C([O-])c1ccc(C(=O)O)c(C(=O)[O-])c1,O=C([O-])c1ccc(C(=O)[O-])c(C(=O)O)c1,O=C(O)c1ccc(C(=O)[O-])c(C(=O)[O-])c1	O=C([O-])c1ccc(C(=O)[O-])c(C(=O)[O-])c1	mol10831	O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1
5.2	AttenGpKa training set	-2	-3	O=C([O-])c1ccc(C(=O)O)c(C(=O)[O-])c1,O=C([O-])c1ccc(C(=O)[O-])c(C(=O)O)c1,O=C(O)c1ccc(C(=O)[O-])c(C(=O)[O-])c1	O=C([O-])c1ccc(C(=O)[O-])c(C(=O)[O-])c1	mol10831	O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1
3.25	AttenGpKa training set	0	-1	O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1	O=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1	mol18310	O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1
3.96	AttenGpKa training set	-2	-3	O=C([O-])c1cc(C(=O)[O-])cc(C(=O)O)c1	O=C([O-])c1cc(C(=O)[O-])cc(C(=O)[O-])c1	mol18310	O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1
4.9	AttenGpKa training set	-2	-3	O=C([O-])c1cc(C(=O)[O-])cc(C(=O)O)c1	O=C([O-])c1cc(C(=O)[O-])cc(C(=O)[O-])c1	mol18310	O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1
5.87	AttenGpKa training set	-2	-3	O=C([O-])c1cccc(C(=O)O)c1C(=O)[O-],O=C([O-])c1cccc(C(=O)[O-])c1C(=O)O	O=C([O-])c1cccc(C(=O)[O-])c1C(=O)[O-]	mol10830	O=C(O)c1cccc(C(=O)O)c1C(=O)O
4.2	AttenGpKa training set	-2	-3	O=C([O-])c1cccc(C(=O)O)c1C(=O)[O-],O=C([O-])c1cccc(C(=O)[O-])c1C(=O)O	O=C([O-])c1cccc(C(=O)[O-])c1C(=O)[O-]	mol10830	O=C(O)c1cccc(C(=O)O)c1C(=O)O
2.8	AttenGpKa training set	-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
3.05	AttenGpKa training set	0	-1	COc1ccc(C=O)c(C(=O)O)c1OC	COc1ccc(C=O)c(C(=O)[O-])c1OC	mol11209	COc1ccc(C=O)c(C(=O)O)c1OC
2.78	AttenGpKa training set	0	-1	Cc1cc(C(=O)O)c(C)c(C(=O)O)c1O	Cc1cc(C(=O)O)c(C)c(C(=O)O)c1[O-],Cc1cc(C(=O)[O-])c(C)c(C(=O)O)c1O,Cc1cc(C(=O)O)c(C)c(C(=O)[O-])c1O	mol22922	Cc1cc(C(=O)O)c(C)c(C(=O)O)c1O
8.54	AttenGpKa training set	-2	-3	Cc1cc(C(=O)[O-])c(C)c(C(=O)O)c1[O-],Cc1cc(C(=O)O)c(C)c(C(=O)[O-])c1[O-],Cc1cc(C(=O)[O-])c(C)c(C(=O)[O-])c1O	Cc1cc(C(=O)[O-])c(C)c(C(=O)[O-])c1[O-]	mol22922	Cc1cc(C(=O)O)c(C)c(C(=O)O)c1O
4.43	AttenGpKa training set	0	-1	CCOc1ccc(C(=O)O)cc1OCC	CCOc1ccc(C(=O)[O-])cc1OCC	mol22923	CCOc1ccc(C(=O)O)cc1OCC
4.04	AttenGpKa training set	-1	-2	O=C([O-])c1cc(C(=O)O)cc([N+](=O)[O-])c1	O=C([O-])c1cc(C(=O)[O-])cc([N+](=O)[O-])c1	mol22926	O=C(O)c1cc(C(=O)O)cc([N+](=O)[O-])c1
2.88	AttenGpKa training set	0	-1	O=C(O)c1cc(C(=O)O)cc([N+](=O)[O-])c1	O=C([O-])c1cc(C(=O)O)cc([N+](=O)[O-])c1	mol22926	O=C(O)c1cc(C(=O)O)cc([N+](=O)[O-])c1
0.58	AttenGpKa training set	0	-1	O=Cc1cc(C(=O)O)c(O)c([N+](=O)[O-])c1	O=Cc1cc(C(=O)[O-])c(O)c([N+](=O)[O-])c1,O=Cc1cc(C(=O)O)c([O-])c([N+](=O)[O-])c1	mol22927	O=Cc1cc(C(=O)O)c(O)c([N+](=O)[O-])c1
7.91	AttenGpKa training set	-1	-2	O=Cc1cc(C(=O)[O-])c(O)c([N+](=O)[O-])c1,O=Cc1cc(C(=O)O)c([O-])c([N+](=O)[O-])c1	O=Cc1cc(C(=O)[O-])c([O-])c([N+](=O)[O-])c1	mol22927	O=Cc1cc(C(=O)O)c(O)c([N+](=O)[O-])c1
1.91	AttenGpKa training set	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1C(=O)O	O=C(O)c1cccc([N+](=O)[O-])c1C(=O)[O-],O=C([O-])c1cccc([N+](=O)[O-])c1C(=O)O	mol10491	O=C(O)c1cccc([N+](=O)[O-])c1C(=O)O
2.22	AttenGpKa training set	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1C(=O)O	O=C([O-])c1ccc([N+](=O)[O-])cc1C(=O)O,O=C([O-])c1cc([N+](=O)[O-])ccc1C(=O)O	mol10492	O=C(O)c1ccc([N+](=O)[O-])cc1C(=O)O
1.52	AttenGpKa training set	0	-1	O=C(O)c1c(F)c(F)c(F)c(F)c1F	O=C([O-])c1c(F)c(F)c(F)c(F)c1F	mol10025	O=C(O)c1c(F)c(F)c(F)c(F)c1F
1.14	AttenGpKa training set	0	-1	O=C(O)c1c([N+](=O)[O-])cccc1[N+](=O)[O-]	O=C([O-])c1c([N+](=O)[O-])cccc1[N+](=O)[O-]	mol909	O=C(O)c1c([N+](=O)[O-])cccc1[N+](=O)[O-]
2.82	AttenGpKa training set	0	-1	O=C(O)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1	O=C([O-])c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1	mol915	O=C(O)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1
1.85	AttenGpKa training set	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1[N+](=O)[O-]	O=C([O-])c1cccc([N+](=O)[O-])c1[N+](=O)[O-]	mol2043	O=C(O)c1cccc([N+](=O)[O-])c1[N+](=O)[O-]
1.62	AttenGpKa training set	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1[N+](=O)[O-]	O=C([O-])c1cc([N+](=O)[O-])ccc1[N+](=O)[O-]	mol2373	O=C(O)c1cc([N+](=O)[O-])ccc1[N+](=O)[O-]
2.745	AttenGpKa training set	0	-1	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol918	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
1.42	AttenGpKa training set	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	O=C([O-])c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	mol2368	O=C(O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
4.23	AttenGpKa training set	0	-1	COc1cc(C(=O)O)cc(OC)c1OC	COc1cc(C(=O)[O-])cc(OC)c1OC	mol11241	COc1cc(C(=O)O)cc(OC)c1OC
3.54	AttenGpKa training set	0	-1	O=C(O)c1ccccc1C(=O)c1ccccc1	O=C([O-])c1ccccc1C(=O)c1ccccc1	mol827	O=C(O)c1ccccc1C(=O)c1ccccc1
3.92	AttenGpKa training set	0	-1	COc1cc(C(=O)O)c([N+](=O)[O-])cc1O	COc1cc(C(=O)O)c([N+](=O)[O-])cc1[O-],COc1cc(C(=O)[O-])c([N+](=O)[O-])cc1O	mol22935	COc1cc(C(=O)O)c([N+](=O)[O-])cc1O
2.05	AttenGpKa training set	0	-1	COc1cc([N+](=O)[O-])cc(C(=O)O)c1O	COc1cc([N+](=O)[O-])cc(C(=O)O)c1[O-],COc1cc([N+](=O)[O-])cc(C(=O)[O-])c1O	mol10584	COc1cc([N+](=O)[O-])cc(C(=O)O)c1O
2.0	AttenGpKa training set	0	-1	COc1cc(C(=O)O)c(O)cc1[N+](=O)[O-]	COc1cc(C(=O)O)c([O-])cc1[N+](=O)[O-],COc1cc(C(=O)[O-])c(O)cc1[N+](=O)[O-]	mol22936	COc1cc(C(=O)O)c(O)cc1[N+](=O)[O-]
2.57	AttenGpKa training set	0	-1	COc1c(O)cc(C(=O)O)cc1[N+](=O)[O-]	COc1c([O-])cc(C(=O)O)cc1[N+](=O)[O-],COc1c(O)cc(C(=O)[O-])cc1[N+](=O)[O-]	mol22937	COc1c(O)cc(C(=O)O)cc1[N+](=O)[O-]
2.77	AttenGpKa training set	0	-1	COc1cc(C(=O)O)cc([N+](=O)[O-])c1O	COc1cc(C(=O)O)cc([N+](=O)[O-])c1[O-],COc1cc(C(=O)[O-])cc([N+](=O)[O-])c1O	mol10585	COc1cc(C(=O)O)cc([N+](=O)[O-])c1O
3.29	AttenGpKa training set	0	-1	Cc1ccc(C(=O)O)cc1Br	Cc1ccc(C(=O)[O-])cc1Br	mol10538	Cc1ccc(C(=O)O)cc1Br
4.03	AttenGpKa training set	0	-1	Cc1cc(C(=O)O)ccc1Br	Cc1cc(C(=O)[O-])ccc1Br	mol10540	Cc1cc(C(=O)O)ccc1Br
3.53	AttenGpKa training set	0	-1	COC(=O)c1cc(Cl)cc(C(=O)O)c1	COC(=O)c1cc(Cl)cc(C(=O)[O-])c1	mol22941	COC(=O)c1cc(Cl)cc(C(=O)O)c1
4.13	AttenGpKa training set	0	-1	CS(=O)(=O)Cc1ccc(C(=O)O)cc1	CS(=O)(=O)Cc1ccc(C(=O)[O-])cc1	mol22942	CS(=O)(=O)Cc1ccc(C(=O)O)cc1
4.09	AttenGpKa training set	0	-1	CS(=O)(=O)Cc1cccc(C(=O)O)c1	CS(=O)(=O)Cc1cccc(C(=O)[O-])c1	mol22943	CS(=O)(=O)Cc1cccc(C(=O)O)c1
3.53	AttenGpKa training set	0	-1	O=C(O)c1ccccc1Oc1ccccc1	O=C([O-])c1ccccc1Oc1ccccc1	mol986	O=C(O)c1ccccc1Oc1ccccc1
3.95	AttenGpKa training set	0	-1	O=C(O)c1cccc(Oc2ccccc2)c1	O=C([O-])c1cccc(Oc2ccccc2)c1	mol2060	O=C(O)c1cccc(Oc2ccccc2)c1
4.52	AttenGpKa training set	0	-1	O=C(O)c1ccc(Oc2ccccc2)cc1	O=C([O-])c1ccc(Oc2ccccc2)cc1	mol999	O=C(O)c1ccc(Oc2ccccc2)cc1
3.71	AttenGpKa training set	1	0	O=C(O)c1ccc(C[n+]2ccccc2)cc1	O=C([O-])c1ccc(C[n+]2ccccc2)cc1	mol22945	O=C(O)c1ccc(C[n+]2ccccc2)cc1
3.84	AttenGpKa training set	1	0	O=C(O)c1cccc(C[n+]2ccccc2)c1	O=C([O-])c1cccc(C[n+]2ccccc2)c1	mol22946	O=C(O)c1cccc(C[n+]2ccccc2)c1
4.38	AttenGpKa training set	0	-1	Nc1ccc(C(=O)O)cc1Br,[NH3+]c1ccc(C(=O)[O-])cc1Br	Nc1ccc(C(=O)[O-])cc1Br	mol8464	Nc1ccc(C(=O)O)cc1Br
0.31	AttenGpKa training set	1	0	[NH3+]c1ccc(C(=O)O)cc1Br	Nc1ccc(C(=O)O)cc1Br,[NH3+]c1ccc(C(=O)[O-])cc1Br	mol8464	Nc1ccc(C(=O)O)cc1Br
4.05	AttenGpKa training set	0	-1	Nc1ccc(Br)c(C(=O)O)c1,[NH3+]c1ccc(Br)c(C(=O)[O-])c1	Nc1ccc(Br)c(C(=O)[O-])c1	mol22947	Nc1ccc(Br)c(C(=O)O)c1
1.87	AttenGpKa training set	1	0	[NH3+]c1ccc(Br)c(C(=O)O)c1	Nc1ccc(Br)c(C(=O)O)c1,[NH3+]c1ccc(Br)c(C(=O)[O-])c1	mol22947	Nc1ccc(Br)c(C(=O)O)c1
1.6	AttenGpKa training set	1	0	[NH3+]c1ccc(C(=O)O)c(Br)c1	[NH3+]c1ccc(C(=O)[O-])c(Br)c1,Nc1ccc(C(=O)O)c(Br)c1	mol8463	Nc1ccc(C(=O)O)c(Br)c1
4.05	AttenGpKa training set	0	-1	[NH3+]c1ccc(C(=O)[O-])c(Br)c1,Nc1ccc(C(=O)O)c(Br)c1	Nc1ccc(C(=O)[O-])c(Br)c1	mol8463	Nc1ccc(C(=O)O)c(Br)c1
12.85	AttenGpKa training set	-1	-2	O=C([O-])c1cc(Br)ccc1O,O=C(O)c1cc(Br)ccc1[O-]	O=C([O-])c1cc(Br)ccc1[O-]	mol10075	O=C(O)c1cc(Br)ccc1O
2.646666667	AttenGpKa training set	0	-1	O=C(O)c1cc(Br)ccc1O	O=C([O-])c1cc(Br)ccc1O,O=C(O)c1cc(Br)ccc1[O-]	mol10075	O=C(O)c1cc(Br)ccc1O
4.24	AttenGpKa training set	0	-1	O=C(O)c1ccc(O)c(Br)c1	O=C(O)c1ccc([O-])c(Br)c1,O=C([O-])c1ccc(O)c(Br)c1	mol22952	O=C(O)c1ccc(O)c(Br)c1
2.73	AttenGpKa training set	0	-1	O=C(O)c1cccc(Br)c1O	O=C(O)c1cccc(Br)c1[O-],O=C([O-])c1cccc(Br)c1O	mol10074	O=C(O)c1cccc(Br)c1O
10.64	AttenGpKa training set	-1	-2	O=C(O)c1cccc(Br)c1[O-],O=C([O-])c1cccc(Br)c1O	O=C([O-])c1cccc(Br)c1[O-]	mol10074	O=C(O)c1cccc(Br)c1O
3.92	AttenGpKa training set	0	-1	O=C(O)c1ccc(Br)c(O)c1	O=C([O-])c1ccc(Br)c(O)c1,O=C(O)c1ccc(Br)c([O-])c1	mol22953	O=C(O)c1ccc(Br)c(O)c1
2.29	AttenGpKa training set	0	-1	CS(=O)(=O)c1ccc(O)c(C(=O)O)c1	CS(=O)(=O)c1ccc([O-])c(C(=O)O)c1,CS(=O)(=O)c1ccc(O)c(C(=O)[O-])c1	mol22955	CS(=O)(=O)c1ccc(O)c(C(=O)O)c1
11.345	AttenGpKa training set	-1	-2	CS(=O)(=O)c1ccc([O-])c(C(=O)O)c1,CS(=O)(=O)c1ccc(O)c(C(=O)[O-])c1	CS(=O)(=O)c1ccc([O-])c(C(=O)[O-])c1	mol22955	CS(=O)(=O)c1ccc(O)c(C(=O)O)c1
4.16	AttenGpKa training set	0	-1	O=C(O)c1ccc([C@@]23CCCC[C@@H]2C3)cc1	O=C([O-])c1ccc([C@@]23CCCC[C@@H]2C3)cc1	mol11940	O=C(O)c1ccc(C23CCCCC2C3)cc1
1.33	AttenGpKa training set	0	-1	O=C(O)c1cc([N+](=O)[O-])cc(Cl)c1O	O=C([O-])c1cc([N+](=O)[O-])cc(Cl)c1O,O=C(O)c1cc([N+](=O)[O-])cc(Cl)c1[O-]	mol22959	O=C(O)c1cc([N+](=O)[O-])cc(Cl)c1O
8.85	AttenGpKa training set	-1	-2	O=C([O-])c1cc([N+](=O)[O-])cc(Cl)c1O,O=C(O)c1cc([N+](=O)[O-])cc(Cl)c1[O-]	O=C([O-])c1cc([N+](=O)[O-])cc(Cl)c1[O-]	mol22959	O=C(O)c1cc([N+](=O)[O-])cc(Cl)c1O
2.46	AttenGpKa training set	-1	-2	O=C(O)c1cc(S(=O)(=O)O)ccc1[O-],O=C(O)c1cc(S(=O)(=O)[O-])ccc1O,O=C([O-])c1cc(S(=O)(=O)O)ccc1O	O=C([O-])c1cc(S(=O)(=O)O)ccc1[O-],O=C([O-])c1cc(S(=O)(=O)[O-])ccc1O,O=C(O)c1cc(S(=O)(=O)[O-])ccc1[O-]	mol10129	O=C(O)c1cc(S(=O)(=O)O)ccc1O
12.01	AttenGpKa training set	-2	-3	O=C([O-])c1cc(S(=O)(=O)O)ccc1[O-],O=C([O-])c1cc(S(=O)(=O)[O-])ccc1O,O=C(O)c1cc(S(=O)(=O)[O-])ccc1[O-]	O=C([O-])c1cc(S(=O)(=O)[O-])ccc1[O-]	mol10129	O=C(O)c1cc(S(=O)(=O)O)ccc1O
5.5	AttenGpKa training set	0	-1	Cc1c(C(=O)O)cc(O)c2c(O)cccc12	Cc1c(C(=O)O)cc(O)c2c([O-])cccc12,Cc1c(C(=O)[O-])cc(O)c2c(O)cccc12,Cc1c(C(=O)O)cc([O-])c2c(O)cccc12	mol22969	Cc1c(C(=O)O)cc(O)c2c(O)cccc12
7.8	AttenGpKa training set	-1	-2	Cc1c(C(=O)O)cc(O)c2c([O-])cccc12,Cc1c(C(=O)[O-])cc(O)c2c(O)cccc12,Cc1c(C(=O)O)cc([O-])c2c(O)cccc12	Cc1c(C(=O)[O-])cc([O-])c2c(O)cccc12,Cc1c(C(=O)O)cc([O-])c2c([O-])cccc12,Cc1c(C(=O)[O-])cc(O)c2c([O-])cccc12	mol22969	Cc1c(C(=O)O)cc(O)c2c(O)cccc12
4.17	AttenGpKa training set	0	-1	Cc1n[nH]c(=O)n1-c1ccc(C(=O)O)cc1,Cc1[nH+][nH]c(=O)n1-c1ccc(C(=O)[O-])cc1	Cc1n[nH]c(=O)n1-c1ccc(C(=O)[O-])cc1,Cc1n[n-]c(=O)n1-c1ccc(C(=O)O)cc1	mol22970	Cc1n[nH]c(=O)n1-c1ccc(C(=O)O)cc1
1.93	AttenGpKa training set	0	-1	COc1c(Cl)ccc(Cl)c1C(=O)O	COc1c(Cl)ccc(Cl)c1C(=O)[O-]	mol2313	COc1c(Cl)ccc(Cl)c1C(=O)O
5.56	AttenGpKa training set	0	-1	O=C(O)c1ccc2cc3ccccc3cc2c1	O=C([O-])c1ccc2cc3ccccc3cc2c1	mol15271	O=C(O)c1ccc2cc3ccccc3cc2c1
5.403333333	AttenGpKa training set	0	-1	O=C(O)c1cccc2cc3ccccc3cc12	O=C([O-])c1cccc2cc3ccccc3cc12	mol15272	O=C(O)c1cccc2cc3ccccc3cc12
4.018	AttenGpKa training set	0	-1	O=C(O)c1c2ccccc2cc2ccccc12	O=C([O-])c1c2ccccc2cc2ccccc12	mol15273	O=C(O)c1c2ccccc2cc2ccccc12
3.055	AttenGpKa training set	0	-1	CC(=O)Nc1cc(C(=O)O)ccc1C(=O)O	CC(=O)Nc1cc(C(=O)O)ccc1C(=O)[O-],CC(=O)Nc1cc(C(=O)[O-])ccc1C(=O)O	mol22979	CC(=O)Nc1cc(C(=O)O)ccc1C(=O)O
5.1	AttenGpKa training set	0	-1	CCCCCOc1cc(N)ccc1C(=O)O,CCCCCOc1cc([NH3+])ccc1C(=O)[O-]	CCCCCOc1cc(N)ccc1C(=O)[O-]	mol20538	CCCCCOc1cc(N)ccc1C(=O)O
5.17	AttenGpKa training set	0	-1	CC(C)CCOc1cc([NH3+])ccc1C(=O)[O-],CC(C)CCOc1cc(N)ccc1C(=O)O	CC(C)CCOc1cc(N)ccc1C(=O)[O-]	mol20539	CC(C)CCOc1cc(N)ccc1C(=O)O
1.5	AttenGpKa training set	0	-1	O=C(O)c1c(Cl)ccc(Cl)c1Cl	O=C([O-])c1c(Cl)ccc(Cl)c1Cl	mol2263	O=C(O)c1c(Cl)ccc(Cl)c1Cl
2.5	AttenGpKa training set	0	-1	O=C(O)c1cc(Cl)cc(Cl)c1Cl	O=C([O-])c1cc(Cl)cc(Cl)c1Cl	mol22983	O=C(O)c1cc(Cl)cc(Cl)c1Cl
3.4	AttenGpKa training set	0	-1	O=C(O)c1cc(Cl)c(Cl)c(Cl)c1	O=C([O-])c1cc(Cl)c(Cl)c(Cl)c1	mol22984	O=C(O)c1cc(Cl)c(Cl)c(Cl)c1
3.8	AttenGpKa training set	0	-1	CC(=O)Oc1c(C(=O)O)cccc1C(=O)O	CC(=O)Oc1c(C(=O)[O-])cccc1C(=O)O	mol22985	CC(=O)Oc1c(C(=O)O)cccc1C(=O)O
2.85	AttenGpKa training set	-1	-2	CC(=O)Oc1c(C(=O)[O-])cccc1C(=O)O	CC(=O)Oc1c(C(=O)[O-])cccc1C(=O)[O-]	mol22985	CC(=O)Oc1c(C(=O)O)cccc1C(=O)O
2.54	AttenGpKa training set	0	-1	COC(=O)c1ccc(C(=O)O)c(C(=O)O)c1	COC(=O)c1ccc(C(=O)O)c(C(=O)[O-])c1,COC(=O)c1ccc(C(=O)[O-])c(C(=O)O)c1	mol22986	COC(=O)c1ccc(C(=O)O)c(C(=O)O)c1
4.96	AttenGpKa training set	-1	-2	COC(=O)c1ccc(C(=O)O)c(C(=O)[O-])c1,COC(=O)c1ccc(C(=O)[O-])c(C(=O)O)c1	COC(=O)c1ccc(C(=O)[O-])c(C(=O)[O-])c1	mol22986	COC(=O)c1ccc(C(=O)O)c(C(=O)O)c1
2.74	AttenGpKa training set	0	-1	COC(=O)c1ccc(C(=O)O)cc1C(=O)O	COC(=O)c1ccc(C(=O)O)cc1C(=O)[O-],COC(=O)c1ccc(C(=O)[O-])cc1C(=O)O	mol22988	COC(=O)c1ccc(C(=O)O)cc1C(=O)O
4.11	AttenGpKa training set	-1	-2	COC(=O)c1ccc(C(=O)O)cc1C(=O)[O-],COC(=O)c1ccc(C(=O)[O-])cc1C(=O)O	COC(=O)c1ccc(C(=O)[O-])cc1C(=O)[O-]	mol22988	COC(=O)c1ccc(C(=O)O)cc1C(=O)O
2.59	AttenGpKa training set	0	-1	COC(=O)c1cc(C(=O)O)ccc1C(=O)O	COC(=O)c1cc(C(=O)[O-])ccc1C(=O)O,COC(=O)c1cc(C(=O)O)ccc1C(=O)[O-]	mol22989	COC(=O)c1cc(C(=O)O)ccc1C(=O)O
4.0	AttenGpKa training set	-1	-2	COC(=O)c1cc(C(=O)[O-])ccc1C(=O)O,COC(=O)c1cc(C(=O)O)ccc1C(=O)[O-]	COC(=O)c1cc(C(=O)[O-])ccc1C(=O)[O-]	mol22989	COC(=O)c1cc(C(=O)O)ccc1C(=O)O
3.28	AttenGpKa training set	0	-1	N#Cc1ccc(C(=O)O)cc1Br	N#Cc1ccc(C(=O)[O-])cc1Br	mol22993	N#Cc1ccc(C(=O)O)cc1Br
2.97	AttenGpKa training set	0	-1	Cc1c([N+](=O)[O-])cc(C(=O)O)cc1[N+](=O)[O-]	Cc1c([N+](=O)[O-])cc(C(=O)[O-])cc1[N+](=O)[O-]	mol923	Cc1c([N+](=O)[O-])cc(C(=O)O)cc1[N+](=O)[O-]
3.0	AttenGpKa training set	-1	-2	COCOc1c(C(=O)[O-])cccc1C(=O)O	COCOc1c(C(=O)[O-])cccc1C(=O)[O-]	mol22995	COCOc1c(C(=O)O)cccc1C(=O)O
2.85	AttenGpKa training set	0	-1	COc1cc(C(=O)O)c(C(=O)O)cc1OC	COc1cc(C(=O)[O-])c(C(=O)O)cc1OC	mol22996	COc1cc(C(=O)O)c(C(=O)O)cc1OC
2.77	AttenGpKa training set	0	-1	COc1cc(C(=O)O)c(OC)c([N+](=O)[O-])c1	COc1cc(C(=O)[O-])c(OC)c([N+](=O)[O-])c1	mol23001	COc1cc(C(=O)O)c(OC)c([N+](=O)[O-])c1
2.465	AttenGpKa training set	0	-1	COc1cc(C(=O)O)c([N+](=O)[O-])cc1OC	COc1cc(C(=O)[O-])c([N+](=O)[O-])cc1OC	mol23002	COc1cc(C(=O)O)c([N+](=O)[O-])cc1OC
3.1	AttenGpKa training set	0	-1	COc1ccc(C(=O)O)c([N+](=O)[O-])c1OC	COc1ccc(C(=O)[O-])c([N+](=O)[O-])c1OC	mol23003	COc1ccc(C(=O)O)c([N+](=O)[O-])c1OC
2.8	AttenGpKa training set	0	-1	COCOc1c(C(=O)O)cccc1[N+](=O)[O-]	COCOc1c(C(=O)[O-])cccc1[N+](=O)[O-]	mol23004	COCOc1c(C(=O)O)cccc1[N+](=O)[O-]
1.166666667	AttenGpKa training set	0	-1	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol449	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
7.3475	AttenGpKa training set	-1	-2	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol449	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
3.77	AttenGpKa training set	0	-1	O=C(O)c1cc(Br)cc(CO)c1	O=C([O-])c1cc(Br)cc(CO)c1	mol23011	O=C(O)c1cc(Br)cc(CO)c1
1.84	AttenGpKa training set	0	-1	COC(=O)c1cc(Cl)c(O)c(C(=O)O)c1	COC(=O)c1cc(Cl)c(O)c(C(=O)[O-])c1,COC(=O)c1cc(Cl)c([O-])c(C(=O)O)c1	mol23014	COC(=O)c1cc(Cl)c(O)c(C(=O)O)c1
10.39	AttenGpKa training set	-1	-2	COC(=O)c1cc(Cl)c(O)c(C(=O)[O-])c1,COC(=O)c1cc(Cl)c([O-])c(C(=O)O)c1	COC(=O)c1cc(Cl)c([O-])c(C(=O)[O-])c1	mol23014	COC(=O)c1cc(Cl)c(O)c(C(=O)O)c1
3.85	AttenGpKa training set	0	-1	COP(=O)(OC)c1cccc(C(=O)O)c1	COP(=O)(OC)c1cccc(C(=O)[O-])c1	mol11055	COP(=O)(OC)c1cccc(C(=O)O)c1
3.64	AttenGpKa training set	0	-1	COP(=O)(OC)c1ccc(C(=O)O)cc1	COP(=O)(OC)c1ccc(C(=O)[O-])cc1	mol11056	COP(=O)(OC)c1ccc(C(=O)O)cc1
3.0	AttenGpKa training set	0	-1	O=C(O)c1cc(Br)c(O)cc1O	O=C([O-])c1cc(Br)c(O)cc1O,O=C(O)c1cc(Br)c(O)cc1[O-],O=C(O)c1cc(Br)c([O-])cc1O	mol23017	O=C(O)c1cc(Br)c(O)cc1O
7.6	AttenGpKa training set	-1	-2	O=C([O-])c1cc(Br)c(O)cc1O,O=C(O)c1cc(Br)c(O)cc1[O-],O=C(O)c1cc(Br)c([O-])cc1O	O=C([O-])c1cc(Br)c(O)cc1[O-],O=C([O-])c1cc(Br)c([O-])cc1O,O=C(O)c1cc(Br)c([O-])cc1[O-]	mol23017	O=C(O)c1cc(Br)c(O)cc1O
4.35	AttenGpKa training set	0	-1	CC(C)(C)c1cc(C(=O)O)cc(C(C)(C)C)c1	CC(C)(C)c1cc(C(=O)[O-])cc(C(C)(C)C)c1	mol23025	CC(C)(C)c1cc(C(=O)O)cc(C(C)(C)C)c1
3.6	AttenGpKa training set	1	0	CC[N+](CC)(CC)c1ccc(C(=O)O)cc1	CC[N+](CC)(CC)c1ccc(C(=O)[O-])cc1	mol23028	CC[N+](CC)(CC)c1ccc(C(=O)O)cc1
3.14	AttenGpKa training set	0	-1	COC(=O)c1ccc(C(=O)O)c(NC(C)=O)c1	COC(=O)c1ccc(C(=O)[O-])c(NC(C)=O)c1	mol23029	COC(=O)c1ccc(C(=O)O)c(NC(C)=O)c1
3.59	AttenGpKa training set	0	-1	COC(=O)c1ccc(C(=O)O)cc1NC(C)=O	COC(=O)c1ccc(C(=O)[O-])cc1NC(C)=O	mol23030	COC(=O)c1ccc(C(=O)O)cc1NC(C)=O
2.85	AttenGpKa training set	0	-1	CC(=O)N(C)c1cc(C(=O)O)ccc1C(=O)O	CC(=O)N(C)c1cc(C(=O)O)ccc1C(=O)[O-],CC(=O)N(C)c1cc(C(=O)[O-])ccc1C(=O)O	mol23031	CC(=O)N(C)c1cc(C(=O)O)ccc1C(=O)O
4.31	AttenGpKa training set	-1	-2	CC(=O)N(C)c1cc(C(=O)O)ccc1C(=O)[O-],CC(=O)N(C)c1cc(C(=O)[O-])ccc1C(=O)O	CC(=O)N(C)c1cc(C(=O)[O-])ccc1C(=O)[O-]	mol23031	CC(=O)N(C)c1cc(C(=O)O)ccc1C(=O)O
5.37	AttenGpKa training set	0	-1	CCCCCCOc1cc([NH3+])ccc1C(=O)[O-],CCCCCCOc1cc(N)ccc1C(=O)O	CCCCCCOc1cc(N)ccc1C(=O)[O-]	mol20540	CCCCCCOc1cc(N)ccc1C(=O)O
4.47	AttenGpKa training set	0	-1	CCCCCCOc1cc(C(=O)O)ccc1N,CCCCCCOc1cc(C(=O)[O-])ccc1[NH3+]	CCCCCCOc1cc(C(=O)[O-])ccc1N	mol20550	CCCCCCOc1cc(C(=O)O)ccc1N
3.37	AttenGpKa training set	0	-1	O=C(O)c1c(F)c(F)c(C(=O)O)c(F)c1F	O=C([O-])c1c(F)c(F)c(C(=O)O)c(F)c1F	mol23034	O=C(O)c1c(F)c(F)c(C(=O)O)c(F)c1F
1.62	AttenGpKa training set	0	-1	O=C(O)c1c(F)c(F)c(C(=O)O)c(F)c1F	O=C([O-])c1c(F)c(F)c(C(=O)O)c(F)c1F	mol23034	O=C(O)c1c(F)c(F)c(C(=O)O)c(F)c1F
3.61	AttenGpKa training set	-1	-2	O=C([O-])c1c(F)c(F)c(F)c(F)c1C(=O)O	O=C([O-])c1c(F)c(F)c(F)c(F)c1C(=O)[O-]	mol23035	O=C(O)c1c(F)c(F)c(F)c(F)c1C(=O)O
1.71	AttenGpKa training set	0	-1	O=C(O)c1c(F)c(F)c(F)c(F)c1C(=O)O	O=C([O-])c1c(F)c(F)c(F)c(F)c1C(=O)O	mol23035	O=C(O)c1c(F)c(F)c(F)c(F)c1C(=O)O
2.42	AttenGpKa training set	0	-1	O=C(O)c1c(F)c(F)c(F)c(C(=O)O)c1F	O=C([O-])c1c(F)c(F)c(F)c(C(=O)O)c1F	mol23036	O=C(O)c1c(F)c(F)c(F)c(C(=O)O)c1F
1.0	AttenGpKa training set	-1	-2	O=C([O-])c1c(F)c(F)c(F)c(C(=O)O)c1F	O=C([O-])c1c(F)c(F)c(F)c(C(=O)[O-])c1F	mol23036	O=C(O)c1c(F)c(F)c(F)c(C(=O)O)c1F
3.47	AttenGpKa training set	0	-1	COC(=O)c1ccc(C(=O)O)cc1C(=O)OC	COC(=O)c1ccc(C(=O)[O-])cc1C(=O)OC	mol23039	COC(=O)c1ccc(C(=O)O)cc1C(=O)OC
2.82	AttenGpKa training set	0	-1	CCc1cc(CC)c(OC)c(C(=O)O)c1OC	CCc1cc(CC)c(OC)c(C(=O)[O-])c1OC	mol23040	CCc1cc(CC)c(OC)c(C(=O)O)c1OC
2.25	AttenGpKa training set	2	1	C[N+](C)(C)c1cc(C(=O)O)cc([N+](C)(C)C)c1	C[N+](C)(C)c1cc(C(=O)[O-])cc([N+](C)(C)C)c1	mol23043	C[N+](C)(C)c1cc(C(=O)O)cc([N+](C)(C)C)c1
2.66	AttenGpKa training set	0	-1	COc1ccc(/C=[N+](\C)[O-])c(C(=O)O)c1OC,COc1ccc(/C=[N+](\C)O)c(C(=O)[O-])c1OC	COc1ccc(/C=[N+](\C)[O-])c(C(=O)[O-])c1OC	mol23044	COc1ccc(/C=[N+](\C)[O-])c(C(=O)O)c1OC
3.8	AttenGpKa training set	0	-1	COC(=O)c1c(C(=O)O)ccc(OC)c1OC	COC(=O)c1c(C(=O)[O-])ccc(OC)c1OC	mol23051	COC(=O)c1c(C(=O)O)ccc(OC)c1OC
2.89	AttenGpKa training set	0	-1	COC(=O)c1ccc(OC)c(OC)c1C(=O)O	COC(=O)c1ccc(OC)c(OC)c1C(=O)[O-]	mol23052	COC(=O)c1ccc(OC)c(OC)c1C(=O)O
3.64	AttenGpKa training set	0	-1	O=C(c1ccccc1)c1ccc(-c2ccccc2C(=O)O)cc1	O=C(c1ccccc1)c1ccc(-c2ccccc2C(=O)[O-])cc1	mol23053	O=C(c1ccccc1)c1ccc(-c2ccccc2C(=O)O)cc1
6.23	AttenGpKa training set	0	-1	O=C(Cc1ccccc1C(=O)O)c1ccccc1	O=C(Cc1ccccc1C(=O)[O-])c1ccccc1	mol23054	O=C(Cc1ccccc1C(=O)O)c1ccccc1
4.34	AttenGpKa training set	0	-1	Nc1ccc(C(=O)O)cc1C(=O)c1ccccc1,[NH3+]c1ccc(C(=O)[O-])cc1C(=O)c1ccccc1	Nc1ccc(C(=O)[O-])cc1C(=O)c1ccccc1	mol20551	Nc1ccc(C(=O)O)cc1C(=O)c1ccccc1
3.53	AttenGpKa training set	0	-1	O=C(O)c1ccccc1-c1ccccc1C(=O)O	O=C([O-])c1ccccc1-c1ccccc1C(=O)O	mol23062	O=C(O)c1ccccc1-c1ccccc1C(=O)O
5.42	AttenGpKa training set	0	-1	O=C(O)c1ccccc1-c1ccccc1C(=O)O	O=C([O-])c1ccccc1-c1ccccc1C(=O)O	mol23062	O=C(O)c1ccccc1-c1ccccc1C(=O)O
4.36	AttenGpKa training set	-1	-2	O=C([O-])c1cc(Br)cc(C(=O)O)c1	O=C([O-])c1cc(Br)cc(C(=O)[O-])c1	mol23067	O=C(O)c1cc(Br)cc(C(=O)O)c1
3.21	AttenGpKa training set	0	-1	O=C(O)c1cc(Br)cc(C(=O)O)c1	O=C([O-])c1cc(Br)cc(C(=O)O)c1	mol23067	O=C(O)c1cc(Br)cc(C(=O)O)c1
0.38	AttenGpKa training set	0	-1	O=C(O)c1oc(C(=O)O)c(C(=O)O)c1C(=O)O	O=C([O-])c1oc(C(=O)O)c(C(=O)O)c1C(=O)O,O=C(O)c1oc(C(=O)O)c(C(=O)O)c1C(=O)[O-]	mol10385	O=C(O)c1oc(C(=O)O)c(C(=O)O)c1C(=O)O
1.1	AttenGpKa training set	0	-1	O=C(O)c1oc(C(=O)O)c(C(=O)O)c1C(=O)O	O=C([O-])c1oc(C(=O)O)c(C(=O)O)c1C(=O)O,O=C(O)c1oc(C(=O)O)c(C(=O)O)c1C(=O)[O-]	mol10385	O=C(O)c1oc(C(=O)O)c(C(=O)O)c1C(=O)O
2.73	AttenGpKa training set	-2	-3	O=C([O-])c1oc(C(=O)O)c(C(=O)O)c1C(=O)[O-],O=C([O-])c1oc(C(=O)[O-])c(C(=O)O)c1C(=O)O,O=C([O-])c1oc(C(=O)O)c(C(=O)[O-])c1C(=O)O,O=C(O)c1oc(C(=O)O)c(C(=O)[O-])c1C(=O)[O-]	O=C([O-])c1oc(C(=O)[O-])c(C(=O)O)c1C(=O)[O-],O=C([O-])c1oc(C(=O)O)c(C(=O)[O-])c1C(=O)[O-]	mol10385	O=C(O)c1oc(C(=O)O)c(C(=O)O)c1C(=O)O
6.71	AttenGpKa training set	-3	-4	O=C([O-])c1oc(C(=O)[O-])c(C(=O)O)c1C(=O)[O-],O=C([O-])c1oc(C(=O)O)c(C(=O)[O-])c1C(=O)[O-]	O=C([O-])c1oc(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-]	mol10385	O=C(O)c1oc(C(=O)O)c(C(=O)O)c1C(=O)O
1.836666667	AttenGpKa training set	0	-1	O=C(O)c1cc(Br)ccc1[N+](=O)[O-]	O=C([O-])c1cc(Br)ccc1[N+](=O)[O-]	mol23068	O=C(O)c1cc(Br)ccc1[N+](=O)[O-]
1.926666667	AttenGpKa training set	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1Br	O=C([O-])c1cccc([N+](=O)[O-])c1Br	mol23069	O=C(O)c1cccc([N+](=O)[O-])c1Br
2.503333333	AttenGpKa training set	0	-1	O=C(O)c1cccc(Br)c1[N+](=O)[O-]	O=C([O-])c1cccc(Br)c1[N+](=O)[O-]	mol23071	O=C(O)c1cccc(Br)c1[N+](=O)[O-]
1.85	AttenGpKa training set	0	-1	O=C(O)c1ccc(Br)cc1[N+](=O)[O-]	O=C([O-])c1ccc(Br)cc1[N+](=O)[O-]	mol23072	O=C(O)c1ccc(Br)cc1[N+](=O)[O-]
3.38	AttenGpKa training set	0	-1	O=C(O)c1ccc(Br)c([N+](=O)[O-])c1	O=C([O-])c1ccc(Br)c([N+](=O)[O-])c1	mol13914	O=C(O)c1ccc(Br)c([N+](=O)[O-])c1
1.37	AttenGpKa training set	0	-1	O=C(O)c1c(Br)cccc1[N+](=O)[O-]	O=C([O-])c1c(Br)cccc1[N+](=O)[O-]	mol1045	O=C(O)c1c(Br)cccc1[N+](=O)[O-]
2.04	AttenGpKa training set	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1Br	O=C([O-])c1cc([N+](=O)[O-])ccc1Br	mol23073	O=C(O)c1cc([N+](=O)[O-])ccc1Br
2.6	AttenGpKa training set	0	-1	O=C(O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1	O=C([O-])c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1	mol23078	O=C(O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1
3.23	AttenGpKa training set	0	-1	O=C(O)c1cc(O)c(O)c(O)c1Br	O=C([O-])c1cc(O)c(O)c(O)c1Br,O=C(O)c1cc(O)c([O-])c(O)c1Br,O=C(O)c1cc([O-])c(O)c(O)c1Br,O=C(O)c1cc(O)c(O)c([O-])c1Br	mol23080	O=C(O)c1cc(O)c(O)c(O)c1Br
2.91	AttenGpKa training set	0	-1	O=C(O)c1ccccc1I	O=C([O-])c1ccccc1I	mol5615	O=C(O)c1ccccc1I
3.86	AttenGpKa training set	0	-1	O=C(O)c1cccc(I)c1	O=C([O-])c1cccc(I)c1	mol5616	O=C(O)c1cccc(I)c1
3.925	AttenGpKa training set	0	-1	O=C(O)c1ccc(I)cc1	O=C([O-])c1ccc(I)cc1	mol5617	O=C(O)c1ccc(I)cc1
3.05	AttenGpKa training set	0	-1	O=C(O)c1c(-c2ccccc2)ccc2ccccc12	O=C([O-])c1c(-c2ccccc2)ccc2ccccc12	mol23084	O=C(O)c1c(-c2ccccc2)ccc2ccccc12
1.66	AttenGpKa training set	0	-1	O=C(O)c1c(Br)ccc(O)c1Cl	O=C(O)c1c(Br)ccc([O-])c1Cl,O=C([O-])c1c(Br)ccc(O)c1Cl	mol23085	O=C(O)c1c(Br)ccc(O)c1Cl
2.7	AttenGpKa training set	0	-1	O=C(O)c1c(Cl)ccc(O)c1Br	O=C(O)c1c(Cl)ccc([O-])c1Br,O=C([O-])c1c(Cl)ccc(O)c1Br	mol23086	O=C(O)c1c(Cl)ccc(O)c1Br
2.94	AttenGpKa training set	0	-1	O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O	O=C([O-])c1cc(-c2ccc(F)cc2F)ccc1O,O=C(O)c1cc(-c2ccc(F)cc2F)ccc1[O-]	mol355	O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O
5.3	AttenGpKa training set	0	-1	CCCCCCCOc1cc(N)ccc1C(=O)O,CCCCCCCOc1cc([NH3+])ccc1C(=O)[O-]	CCCCCCCOc1cc(N)ccc1C(=O)[O-]	mol20541	CCCCCCCOc1cc(N)ccc1C(=O)O
3.37	AttenGpKa training set	0	-1	O=C(O)c1cccc2c1C(=O)c1ccccc1C2=O	O=C([O-])c1cccc2c1C(=O)c1ccccc1C2=O	mol1107	O=C(O)c1cccc2c1C(=O)c1ccccc1C2=O
3.42	AttenGpKa training set	0	-1	O=C(O)c1ccc2c(c1)C(=O)c1ccccc1C2=O	O=C([O-])c1ccc2c(c1)C(=O)c1ccccc1C2=O	mol1108	O=C(O)c1ccc2c(c1)C(=O)c1ccccc1C2=O
6.21	AttenGpKa training set	-3	-4	O=C([O-])c1ccc(C(=O)[O-])c(C(=O)O)c1C(=O)[O-],O=C([O-])c1ccc(C(=O)O)c(C(=O)[O-])c1C(=O)[O-]	O=C([O-])c1ccc(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-]	mol23116	O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1C(=O)O
2.06	AttenGpKa training set	-1	-2	O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1C(=O)[O-],O=C([O-])c1ccc(C(=O)O)c(C(=O)O)c1C(=O)O	O=C(O)c1ccc(C(=O)O)c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1ccc(C(=O)[O-])c(C(=O)O)c1C(=O)O,O=C([O-])c1ccc(C(=O)O)c(C(=O)[O-])c1C(=O)O,O=C([O-])c1ccc(C(=O)O)c(C(=O)O)c1C(=O)[O-]	mol23116	O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1C(=O)O
3.25	AttenGpKa training set	-2	-3	O=C(O)c1ccc(C(=O)O)c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1ccc(C(=O)[O-])c(C(=O)O)c1C(=O)O,O=C([O-])c1ccc(C(=O)O)c(C(=O)[O-])c1C(=O)O,O=C([O-])c1ccc(C(=O)O)c(C(=O)O)c1C(=O)[O-]	O=C([O-])c1ccc(C(=O)[O-])c(C(=O)O)c1C(=O)[O-],O=C([O-])c1ccc(C(=O)O)c(C(=O)[O-])c1C(=O)[O-]	mol23116	O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1C(=O)O
4.73	AttenGpKa training set	-3	-4	O=C([O-])c1ccc(C(=O)[O-])c(C(=O)O)c1C(=O)[O-],O=C([O-])c1ccc(C(=O)O)c(C(=O)[O-])c1C(=O)[O-]	O=C([O-])c1ccc(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-]	mol23116	O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1C(=O)O
4.49	AttenGpKa training set	-2	-3	O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])cc1C(=O)O,O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)[O-],O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)O	O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)[O-]	mol11174	O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O
1.92	AttenGpKa training set	-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
2.86	AttenGpKa training set	-3	-4	O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)[O-]	O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])cc1C(=O)[O-]	mol11174	O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O
5.57	AttenGpKa training set	-2	-3	O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])cc1C(=O)O,O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)[O-],O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)O	O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)[O-]	mol11174	O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O
5.81	AttenGpKa training set	-3	-4	O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1,O=C(O)c1cc(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1,O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])c(C(=O)O)c1	O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1	mol23117	O=C(O)c1cc(C(=O)O)c(C(=O)O)c(C(=O)O)c1
2.38	AttenGpKa training set	-1	-2	O=C(O)c1cc(C(=O)[O-])c(C(=O)O)c(C(=O)O)c1,O=C([O-])c1cc(C(=O)O)c(C(=O)O)c(C(=O)O)c1,O=C(O)c1cc(C(=O)O)c(C(=O)[O-])c(C(=O)O)c1	O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)c(C(=O)O)c1,O=C(O)c1cc(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1,O=C(O)c1cc(C(=O)[O-])c(C(=O)[O-])c(C(=O)O)c1,O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])c(C(=O)O)c1	mol23117	O=C(O)c1cc(C(=O)O)c(C(=O)O)c(C(=O)O)c1
3.51	AttenGpKa training set	-3	-4	O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1,O=C(O)c1cc(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1,O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])c(C(=O)O)c1	O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1	mol23117	O=C(O)c1cc(C(=O)O)c(C(=O)O)c(C(=O)O)c1
4.44	AttenGpKa training set	-3	-4	O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1,O=C(O)c1cc(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1,O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])c(C(=O)O)c1	O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1	mol23117	O=C(O)c1cc(C(=O)O)c(C(=O)O)c(C(=O)O)c1
4.29	AttenGpKa training set	0	-1	CCOc1cc(C(=O)O)cc(OCC)c1OCC	CCOc1cc(C(=O)[O-])cc(OCC)c1OCC	mol23120	CCOc1cc(C(=O)O)cc(OCC)c1OCC
5.54	AttenGpKa training set	0	-1	COc1cc([N+](=O)[O-])c(C=O)c(C(=O)O)c1OC	COc1cc([N+](=O)[O-])c(C=O)c(C(=O)[O-])c1OC	mol23121	COc1cc([N+](=O)[O-])c(C=O)c(C(=O)O)c1OC
3.8	AttenGpKa training set	0	-1	C=COc1ccc([NH2+]c2ccccc2C(=O)[O-])cc1,C=COc1ccc(Nc2ccccc2C(=O)O)cc1	C=COc1ccc(Nc2ccccc2C(=O)[O-])cc1	mol23127	C=COc1ccc(Nc2ccccc2C(=O)O)cc1
1.34	AttenGpKa training set	0	-1	Cc1c(C)c(C(=O)O)c([N+](=O)[O-])c([N+](=O)[O-])c1O	Cc1c(C)c(C(=O)[O-])c([N+](=O)[O-])c([N+](=O)[O-])c1O,Cc1c(C)c(C(=O)O)c([N+](=O)[O-])c([N+](=O)[O-])c1[O-]	mol23129	Cc1c(C)c(C(=O)O)c([N+](=O)[O-])c([N+](=O)[O-])c1O
3.96	AttenGpKa training set	0	-1	COC(=O)c1ccccc1-c1ccccc1C(=O)O	COC(=O)c1ccccc1-c1ccccc1C(=O)[O-]	mol23130	COC(=O)c1ccccc1-c1ccccc1C(=O)O
0.475	AttenGpKa training set	0	-1	O=C(O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	O=C([O-])c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	mol929	O=C(O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
3.1	AttenGpKa training set	0	-1	C[N+](C)(C)c1cc(C(=O)O)cc(S(=O)(=O)[O-])c1,C[N+](C)(C)c1cc(C(=O)[O-])cc(S(=O)(=O)O)c1	C[N+](C)(C)c1cc(C(=O)[O-])cc(S(=O)(=O)[O-])c1	mol23139	C[N+](C)(C)c1cc(C(=O)O)cc([S@TB12](=O)(=O)[O-])c1
6.99	AttenGpKa training set	0	-1	CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3	CCn1cc(C(=O)[O-])c(=O)c2cc3c(cc21)OCO3	mol23141	CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3
0.0	AttenGpKa training set	0	-1	O=C(O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1O	O=C(O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1[O-],O=C([O-])c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1O	mol23144	O=C(O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1O
6.96	AttenGpKa training set	-1	-2	O=C(O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1[O-],O=C([O-])c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1O	O=C([O-])c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1[O-]	mol23144	O=C(O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1O
4.34	AttenGpKa training set	0	-1	[NH3+]c1ccc(C(=O)[O-])cc1I,Nc1ccc(C(=O)O)cc1I	Nc1ccc(C(=O)[O-])cc1I	mol20546	Nc1ccc(C(=O)O)cc1I
3.81	AttenGpKa training set	0	-1	Nc1ccc(C(=O)O)c(I)c1,[NH3+]c1ccc(C(=O)[O-])c(I)c1	Nc1ccc(C(=O)[O-])c(I)c1	mol20534	Nc1ccc(C(=O)O)c(I)c1
2.83	AttenGpKa training set	0	-1	O=C(O)c1ccc(I)cc1O	O=C(O)c1ccc(I)cc1[O-],O=C([O-])c1ccc(I)cc1O	mol10079	O=C(O)c1ccc(I)cc1O
11.9	AttenGpKa training set	-1	-2	O=C(O)c1ccc(I)cc1[O-],O=C([O-])c1ccc(I)cc1O	O=C([O-])c1ccc(I)cc1[O-]	mol10079	O=C(O)c1ccc(I)cc1O
2.62	AttenGpKa training set	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
3.88	AttenGpKa training set	0	-1	O=C(O)c1ccc(I)c(O)c1	O=C([O-])c1ccc(I)c(O)c1,O=C(O)c1ccc(I)c([O-])c1	mol23147	O=C(O)c1ccc(I)c(O)c1
5.4	AttenGpKa training set	0	-1	CCCCCCCCOc1cc([NH3+])ccc1C(=O)[O-],CCCCCCCCOc1cc(N)ccc1C(=O)O	CCCCCCCCOc1cc(N)ccc1C(=O)[O-]	mol20542	CCCCCCCCOc1cc(N)ccc1C(=O)O
4.34	AttenGpKa training set	0	-1	C=COc1ccc(N(C)c2ccccc2C(=O)O)cc1,C=COc1ccc([NH+](C)c2ccccc2C(=O)[O-])cc1	C=COc1ccc(N(C)c2ccccc2C(=O)[O-])cc1	mol23161	C=COc1ccc(N(C)c2ccccc2C(=O)O)cc1
2.3	AttenGpKa training set	2	1	C[NH+](C)c1ccc(/[NH+]=N/c2ccccc2C(=O)O)cc1,CN(C)c1ccc(/[NH+]=[NH+]/c2ccccc2C(=O)O)cc1,C[NH+](C)c1ccc(/[NH+]=[NH+]/c2ccccc2C(=O)[O-])cc1,C[NH+](C)c1ccc(/N=[NH+]/c2ccccc2C(=O)O)cc1	CN(C)c1ccc(/N=[NH+]/c2ccccc2C(=O)O)cc1,CN(C)c1ccc(/[NH+]=N/c2ccccc2C(=O)O)cc1,CN(C)c1ccc(/[NH+]=[NH+]/c2ccccc2C(=O)[O-])cc1,C[NH+](C)c1ccc(/[NH+]=N/c2ccccc2C(=O)[O-])cc1,C[NH+](C)c1ccc(/N=[NH+]/c2ccccc2C(=O)[O-])cc1,C[NH+](C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1	mol5757	CN(C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1
5.0	AttenGpKa training set	1	0	CN(C)c1ccc(/N=[NH+]/c2ccccc2C(=O)O)cc1,CN(C)c1ccc(/[NH+]=N/c2ccccc2C(=O)O)cc1,CN(C)c1ccc(/[NH+]=[NH+]/c2ccccc2C(=O)[O-])cc1,C[NH+](C)c1ccc(/[NH+]=N/c2ccccc2C(=O)[O-])cc1,C[NH+](C)c1ccc(/N=[NH+]/c2ccccc2C(=O)[O-])cc1,C[NH+](C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1	CN(C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1,CN(C)c1ccc(/[NH+]=N/c2ccccc2C(=O)[O-])cc1,CN(C)c1ccc(/N=[NH+]/c2ccccc2C(=O)[O-])cc1,C[NH+](C)c1ccc(/N=N/c2ccccc2C(=O)[O-])cc1	mol5757	CN(C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1
6.17	AttenGpKa training set	0	-1	COc1ccc(C(=O)Cc2ccccc2C(=O)O)cc1	COc1ccc(C(=O)Cc2ccccc2C(=O)[O-])cc1	mol23162	COc1ccc(C(=O)Cc2ccccc2C(=O)O)cc1
1.7	AttenGpKa training set	0	-1	COc1cc([N+](=O)[O-])c(C(=O)O)c(C(=O)O)c1OC	COc1cc([N+](=O)[O-])c(C(=O)[O-])c(C(=O)O)c1OC,COc1cc([N+](=O)[O-])c(C(=O)O)c(C(=O)[O-])c1OC	mol23164	COc1cc([N+](=O)[O-])c(C(=O)O)c(C(=O)O)c1OC
4.0	AttenGpKa training set	0	-1	CCN(CC)C(=O)c1cccc2cccc(C(=O)O)c12	CCN(CC)C(=O)c1cccc2cccc(C(=O)[O-])c12	mol23169	CCN(CC)C(=O)c1cccc2cccc(C(=O)O)c12
-0.27	AttenGpKa training set	1	0	CCN(CC)C(=O)c1cccc2cccc(C(O)=[OH+])c12,CCN(CC)C(=[OH+])c1cccc2cccc(C(=O)O)c12	CCN(CC)C(=O)c1cccc2cccc(C(=O)O)c12	mol23169	CCN(CC)C(=O)c1cccc2cccc(C(=O)O)c12
1.35	AttenGpKa training set	0	-1	COc1cc([N+](=O)[O-])c([N+](=O)[O-])c(C(=O)O)c1OC	COc1cc([N+](=O)[O-])c([N+](=O)[O-])c(C(=O)[O-])c1OC	mol23170	COc1cc([N+](=O)[O-])c([N+](=O)[O-])c(C(=O)O)c1OC
2.7	AttenGpKa training set	0	-1	O=C(O)c1ccc(Br)cc1Br	O=C([O-])c1ccc(Br)cc1Br	mol23185	O=C(O)c1ccc(Br)cc1Br
3.1	AttenGpKa training set	0	-1	O=C(O)c1cc(Br)cc(Br)c1	O=C([O-])c1cc(Br)cc(Br)c1	mol23186	O=C(O)c1cc(Br)cc(Br)c1
3.29	AttenGpKa training set	0	-1	CS(=O)(=O)c1ccc(C(=O)O)cc1Br	CS(=O)(=O)c1ccc(C(=O)[O-])cc1Br	mol23188	CS(=O)(=O)c1ccc(C(=O)O)cc1Br
4.05	AttenGpKa training set	-2	-3	O=C(O)c1cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c1,O=C([O-])c1cc(S(=O)(=O)[O-])cc(S(=O)(=O)O)c1	O=C([O-])c1cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c1	mol23194	O=C(O)c1cc([S@TB12](=O)(=O)O)cc([S@TB3](=O)(=O)O)c1
4.0	AttenGpKa training set	0	-1	O=C([O-])c1ccccc1[NH2+]c1cccc(C(F)(F)F)c1,O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1	O=C([O-])c1ccccc1Nc1cccc(C(F)(F)F)c1	mol35	O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1
4.12	AttenGpKa training set	0	-1	O=C([O-])c1ccc(-n2c(-c3ccccc3)[nH+][nH]c2=O)cc1,O=C(O)c1ccc(-n2c(-c3ccccc3)n[nH]c2=O)cc1	O=C(O)c1ccc(-n2c(-c3ccccc3)n[n-]c2=O)cc1,O=C([O-])c1ccc(-n2c(-c3ccccc3)n[nH]c2=O)cc1	mol23196	O=C(O)c1ccc(-n2c(-c3ccccc3)n[nH]c2=O)cc1
1.89	AttenGpKa training set	0	-1	COC(=O)c1c([N+](=O)[O-])cc(OC)c(OC)c1C(=O)O	COC(=O)c1c([N+](=O)[O-])cc(OC)c(OC)c1C(=O)[O-]	mol23201	COC(=O)c1c([N+](=O)[O-])cc(OC)c(OC)c1C(=O)O
1.83	AttenGpKa training set	0	-1	COC(=O)c1c(OC)c(OC)cc([N+](=O)[O-])c1C(=O)O	COC(=O)c1c(OC)c(OC)cc([N+](=O)[O-])c1C(=O)[O-]	mol23202	COC(=O)c1c(OC)c(OC)cc([N+](=O)[O-])c1C(=O)O
3.4	AttenGpKa training set	0	-1	CCC[NH+](CCC)S(=O)(=O)c1ccc(C(=O)[O-])cc1,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1	CCCN(CCC)S(=O)(=O)c1ccc(C(=O)[O-])cc1	mol19	CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1
4.41	AttenGpKa training set	-1	-2	O=C([O-])c1cc(I)cc(C(=O)O)c1	O=C([O-])c1cc(I)cc(C(=O)[O-])c1	mol23213	O=C(O)c1cc(I)cc(C(=O)O)c1
3.28	AttenGpKa training set	0	-1	O=C(O)c1cc(I)cc(C(=O)O)c1	O=C([O-])c1cc(I)cc(C(=O)O)c1	mol23213	O=C(O)c1cc(I)cc(C(=O)O)c1
2.8	AttenGpKa training set	0	-1	O=C(O)c1ccccc1-c1ccc2ccccc2c1C(=O)O	O=C(O)c1ccccc1-c1ccc2ccccc2c1C(=O)[O-],O=C([O-])c1ccccc1-c1ccc2ccccc2c1C(=O)O	mol23214	O=C(O)c1ccccc1-c1ccc2ccccc2c1C(=O)O
1.08	AttenGpKa training set	1	0	[NH3+]c1cc(Br)c(C(=O)O)c(Br)c1	[NH3+]c1cc(Br)c(C(=O)[O-])c(Br)c1,Nc1cc(Br)c(C(=O)O)c(Br)c1	mol8466	Nc1cc(Br)c(C(=O)O)c(Br)c1
2.95	AttenGpKa training set	0	-1	[NH3+]c1cc(Br)c(C(=O)[O-])c(Br)c1,Nc1cc(Br)c(C(=O)O)c(Br)c1	Nc1cc(Br)c(C(=O)[O-])c(Br)c1	mol8466	Nc1cc(Br)c(C(=O)O)c(Br)c1
2.55	AttenGpKa training set	0	-1	O=C(O)c1cc(Br)cc(Br)c1O	O=C(O)c1cc(Br)cc(Br)c1[O-],O=C([O-])c1cc(Br)cc(Br)c1O	mol10045	O=C(O)c1cc(Br)cc(Br)c1O
10.43	AttenGpKa training set	-1	-2	O=C(O)c1cc(Br)cc(Br)c1[O-],O=C([O-])c1cc(Br)cc(Br)c1O	O=C([O-])c1cc(Br)cc(Br)c1[O-]	mol10045	O=C(O)c1cc(Br)cc(Br)c1O
4.1	AttenGpKa training set	0	-1	O=C(O)c1ccc(-n2c(C(=O)c3ccccc3)n[nH]c2=O)cc1,O=C([O-])c1ccc(-n2c(C(=O)c3ccccc3)[nH+][nH]c2=O)cc1	O=C(O)c1ccc(-n2c(C(=O)c3ccccc3)n[n-]c2=O)cc1,O=C([O-])c1ccc(-n2c(C(=O)c3ccccc3)n[nH]c2=O)cc1	mol23220	O=C(O)c1ccc(-n2c(C(=O)c3ccccc3)n[nH]c2=O)cc1
5.25	AttenGpKa training set	-4	-5	O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])c(C(=O)O)c1C(=O)[O-],O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-]	O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-]	mol18311	O=C(O)c1cc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
1.8	AttenGpKa training set	-2	-3	O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])c(C(=O)O)c1C(=O)O,O=C([O-])c1cc(C(=O)O)c(C(=O)O)c(C(=O)[O-])c1C(=O)O,O=C(O)c1cc(C(=O)O)c(C(=O)[O-])c(C(=O)O)c1C(=O)[O-],O=C(O)c1cc(C(=O)O)c(C(=O)O)c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)[O-],O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)c(C(=O)O)c1C(=O)O	O=C(O)c1cc(C(=O)O)c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)c(C(=O)O)c1C(=O)[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)O)c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])c(C(=O)O)c1C(=O)[O-],O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1C(=O)O,O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])c(C(=O)[O-])c1C(=O)O	mol18311	O=C(O)c1cc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
2.73	AttenGpKa training set	-3	-4	O=C(O)c1cc(C(=O)O)c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)c(C(=O)O)c1C(=O)[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)O)c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])c(C(=O)O)c1C(=O)[O-],O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1C(=O)O,O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])c(C(=O)[O-])c1C(=O)O	O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])c(C(=O)O)c1C(=O)[O-],O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-]	mol18311	O=C(O)c1cc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
6.46	AttenGpKa training set	-4	-5	O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])c(C(=O)O)c1C(=O)[O-],O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-]	O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-]	mol18311	O=C(O)c1cc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
3.97	AttenGpKa training set	-4	-5	O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])c(C(=O)O)c1C(=O)[O-],O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-]	O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-]	mol18311	O=C(O)c1cc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
3.21	AttenGpKa training set	0	-1	O=C(O)c1cc2c(c3c1c([N+](=O)[O-])cc1ccccc13)OCO2	O=C([O-])c1cc2c(c3c1c([N+](=O)[O-])cc1ccccc13)OCO2	mol23232	O=C(O)c1cc2c(c3c1c([N+](=O)[O-])cc1ccccc13)OCO2
4.27	AttenGpKa training set	-1	-2	CCN(CC)C(=O)c1c(C(=O)O)ccc2cccc(C(=O)[O-])c12,CCN(CC)C(=O)c1c(C(=O)[O-])ccc2cccc(C(=O)O)c12	CCN(CC)C(=O)c1c(C(=O)[O-])ccc2cccc(C(=O)[O-])c12	mol23233	CCN(CC)C(=O)c1c(C(=O)O)ccc2cccc(C(=O)O)c12
3.45	AttenGpKa training set	-1	-2	CCN(CC)C(=O)c1c(C(=O)O)ccc2cccc(C(=O)[O-])c12,CCN(CC)C(=O)c1c(C(=O)[O-])ccc2cccc(C(=O)O)c12	CCN(CC)C(=O)c1c(C(=O)[O-])ccc2cccc(C(=O)[O-])c12	mol23233	CCN(CC)C(=O)c1c(C(=O)O)ccc2cccc(C(=O)O)c12
-1.9	AttenGpKa training set	1	0	CCN(CC)C(=[OH+])c1c(C(=O)O)ccc2cccc(C(=O)O)c12,CCN(CC)C(=O)c1c(C(=O)O)ccc2cccc(C(O)=[OH+])c12,CCN(CC)C(=O)c1c(C(O)=[OH+])ccc2cccc(C(=O)O)c12	CCN(CC)C(=O)c1c(C(=O)O)ccc2cccc(C(=O)O)c12	mol23233	CCN(CC)C(=O)c1c(C(=O)O)ccc2cccc(C(=O)O)c12
3.58	AttenGpKa training set	1	0	CCCC[N+](CCCC)(CCCC)Cc1ccc(C(=O)O)cc1	CCCC[N+](CCCC)(CCCC)Cc1ccc(C(=O)[O-])cc1	mol23236	CCCC[N+](CCCC)(CCCC)Cc1ccc(C(=O)O)cc1
1.92	AttenGpKa training set	0	-1	O=C(O)c1c(Br)c(O)c(O)c(O)c1Br	O=C(O)c1c(Br)c([O-])c(O)c(O)c1Br,O=C(O)c1c(Br)c(O)c([O-])c(O)c1Br,O=C([O-])c1c(Br)c(O)c(O)c(O)c1Br	mol23239	O=C(O)c1c(Br)c(O)c(O)c(O)c1Br
3.26	AttenGpKa training set	0	-1	COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3	COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)[O-])cc3c(c12)OCO3	mol23246	COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3
4.78	AttenGpKa training set	-5	-6	O=C([O-])c1c(C(=O)[O-])c(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1C(=O)[O-]	O=C([O-])c1c(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-]	mol11651	O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
1.4	AttenGpKa training set	0	-1	O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O	O=C([O-])c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O	mol11651	O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
2.19	AttenGpKa training set	-3	-4	O=C([O-])c1c(C(=O)O)c(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1C(=O)O,O=C([O-])c1c(C(=O)[O-])c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)[O-],O=C([O-])c1c(C(=O)[O-])c(C(=O)O)c(C(=O)O)c(C(=O)[O-])c1C(=O)O	O=C([O-])c1c(C(=O)[O-])c(C(=O)[O-])c(C(=O)O)c(C(=O)O)c1C(=O)[O-],O=C([O-])c1c(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c(C(=O)O)c1C(=O)[O-],O=C([O-])c1c(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c(C(=O)[O-])c1C(=O)O	mol11651	O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
3.31	AttenGpKa training set	-5	-6	O=C([O-])c1c(C(=O)[O-])c(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1C(=O)[O-]	O=C([O-])c1c(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-]	mol11651	O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
5.89	AttenGpKa training set	-5	-6	O=C([O-])c1c(C(=O)[O-])c(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1C(=O)[O-]	O=C([O-])c1c(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-]	mol11651	O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
6.96	AttenGpKa training set	-5	-6	O=C([O-])c1c(C(=O)[O-])c(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1C(=O)[O-]	O=C([O-])c1c(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-]	mol11651	O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
2.41	AttenGpKa training set	0	-1	O=C(O)c1c(Br)cc(Br)cc1Br	O=C([O-])c1c(Br)cc(Br)cc1Br	mol1807	O=C(O)c1c(Br)cc(Br)cc1Br
4.38	AttenGpKa training set	0	-1	O=C(O)c1c2cccc1COCCOCCOCCOCCOCCOC2	O=C([O-])c1c2cccc1COCCOCCOCCOCCOCCOC2	mol23255	O=C(O)c1c2cccc1COCCOCCOCCOCCOCCOC2
5.1	AttenGpKa training set	0	-1	COc1cc(OC)c(OC)c([C@@H]2OC(=O)c3c2c(C(=O)O)c2cccc(OC)c2c3OC)c1	COc1cc(OC)c(OC)c([C@@H]2OC(=O)c3c2c(C(=O)[O-])c2cccc(OC)c2c3OC)c1	mol23258	COc1cc(OC)c(OC)c([C@@H]2OC(=O)c3c2c(C(=O)O)c2cccc(OC)c2c3OC)c1
3.8	AttenGpKa training set	0	-1	O=C(O)c1c2cccc1COCCOCCOCCOCCOCCOCCOCCOC2	O=C([O-])c1c2cccc1COCCOCCOCCOCCOCCOCCOCCOC2	mol23259	O=C(O)c1c2cccc1COCCOCCOCCOCCOCCOCCOCCOC2
3.94	AttenGpKa training set	0	-1	O=C(O)c1c2cccc1COCCOCCOCCOCCOCCOCCOCCOCCOC2	O=C([O-])c1c2cccc1COCCOCCOCCOCCOCCOCCOCCOCCOC2	mol23260	O=C(O)c1c2cccc1COCCOCCOCCOCCOCCOCCOCCOCCOC2
3.93	AttenGpKa training set	0	-1	O=C(O)c1c2cccc1COCCOCCOCCOCCOCCOCCOCCOCCOCCOC2	O=C([O-])c1c2cccc1COCCOCCOCCOCCOCCOCCOCCOCCOCCOC2	mol23263	O=C(O)c1c2cccc1COCCOCCOCCOCCOCCOCCOCCOCCOCCOC2
5.31	AttenGpKa training set	0	-1	O=C(O)c1c2cccc1COCCOCCOCCOCCOC2	O=C([O-])c1c2cccc1COCCOCCOCCOCCOC2	mol23264	O=C(O)c1c2cccc1COCCOCCOCCOCCOC2
4.06	AttenGpKa training set	0	-1	O=C(O)c1c2cccc1COCCOCCOCCOCCOCCOCCOC2	O=C([O-])c1c2cccc1COCCOCCOCCOCCOCCOCCOC2	mol23269	O=C(O)c1c2cccc1COCCOCCOCCOCCOCCOCCOC2
4.31	AttenGpKa training set	0	-1	O=C(O)Cc1ccccc1	O=C([O-])Cc1ccccc1	mol2258	O=C(O)Cc1ccccc1
1.73	AttenGpKa training set	1	0	O=C(O)C[n+]1ccccc1	O=C([O-])C[n+]1ccccc1	mol23270	O=C(O)C[n+]1ccccc1
2.23	AttenGpKa training set	0	-1	O=C(O)C#Cc1ccccc1	O=C([O-])C#Cc1ccccc1	mol10827	O=C(O)C#Cc1ccccc1
4.44	AttenGpKa training set	0	-1	C=C(C(=O)O)c1ccccc1	C=C(C(=O)[O-])c1ccccc1	mol23271	C=C(C(=O)O)c1ccccc1
3.88	AttenGpKa training set	0	-1	O=C(O)/C=C\c1ccccc1	O=C([O-])/C=C\c1ccccc1	mol10840	O=C(O)/C=C\c1ccccc1
1.22	AttenGpKa training set	0	-1	O=C(O)C(=O)c1ccccc1	O=C([O-])C(=O)c1ccccc1	mol14115	O=C(O)C(=O)c1ccccc1
4.67	AttenGpKa training set	0	-1	O=C(O)CCc1ccccc1	O=C([O-])CCc1ccccc1	mol1918	O=C(O)CCc1ccccc1
4.35	AttenGpKa training set	0	-1	C[C@@H](C(=O)O)c1ccccc1	C[C@@H](C(=O)[O-])c1ccccc1	mol10871	CC(C(=O)O)c1ccccc1
4.3	AttenGpKa training set	0	-1	Cc1ccccc1CC(=O)O	Cc1ccccc1CC(=O)[O-]	mol1113	Cc1ccccc1CC(=O)O
4.37	AttenGpKa training set	0	-1	Cc1ccc(CC(=O)O)cc1	Cc1ccc(CC(=O)[O-])cc1	mol1843	Cc1ccc(CC(=O)O)cc1
3.98	AttenGpKa training set	0	-1	O=C([O-])C[NH2+]c1ccccc1,O=C(O)CNc1ccccc1	O=C([O-])CNc1ccccc1	mol5445	O=C(O)CNc1ccccc1
4.33	AttenGpKa training set	0	-1	O=C(O)Cc1ccc(O)cc1	O=C(O)Cc1ccc([O-])cc1,O=C([O-])Cc1ccc(O)cc1	mol23273	O=C(O)Cc1ccc(O)cc1
10.145	AttenGpKa training set	-1	-2	O=C(O)Cc1ccc([O-])cc1,O=C([O-])Cc1ccc(O)cc1	O=C([O-])Cc1ccc([O-])cc1	mol23273	O=C(O)Cc1ccc(O)cc1
4.28	AttenGpKa training set	0	-1	O=C(O)Cc1cccc(O)c1	O=C([O-])Cc1cccc(O)c1,O=C(O)Cc1cccc([O-])c1	mol23274	O=C(O)Cc1cccc(O)c1
9.98	AttenGpKa training set	-1	-2	O=C([O-])Cc1cccc(O)c1,O=C(O)Cc1cccc([O-])c1	O=C([O-])Cc1cccc([O-])c1	mol23274	O=C(O)Cc1cccc(O)c1
3.34	AttenGpKa training set	1	0	O=C(O)CC[n+]1ccccc1	O=C([O-])CC[n+]1ccccc1	mol23275	O=C(O)CC[n+]1ccccc1
2.03	AttenGpKa training set	0	-1	O=C(O)[C@@H](F)c1ccccc1	O=C([O-])[C@@H](F)c1ccccc1	mol14106	O=C(O)C(F)c1ccccc1
4.17	AttenGpKa training set	0	-1	O=C(O)Cc1ccccc1F	O=C([O-])Cc1ccccc1F	mol23276	O=C(O)Cc1ccccc1F
4.13	AttenGpKa training set	0	-1	O=C(O)Cc1cccc(F)c1	O=C([O-])Cc1cccc(F)c1	mol2335	O=C(O)Cc1cccc(F)c1
4.22	AttenGpKa training set	0	-1	O=C(O)Cc1ccc(F)cc1	O=C([O-])Cc1ccc(F)cc1	mol1873	O=C(O)Cc1ccc(F)cc1
3.97	AttenGpKa training set	0	-1	N#Cc1ccc(CC(=O)O)cc1	N#Cc1ccc(CC(=O)[O-])cc1	mol23277	N#Cc1ccc(CC(=O)O)cc1
1.68	AttenGpKa training set	0	-1	N#C[C@H](C(=O)O)c1ccccc1	N#C[C@H](C(=O)[O-])c1ccccc1	mol12659	N#CC(C(=O)O)c1ccccc1
15.19	AttenGpKa training set	-1	-2	N#C[C@H](C(=O)[O-])c1ccccc1	N#C[C-](C(=O)[O-])c1ccccc1	mol12659	N#CC(C(=O)O)c1ccccc1
8.22	AttenGpKa training set	-1	-2	N#C[C@H](C(=O)[O-])c1ccccc1	N#C[C-](C(=O)[O-])c1ccccc1	mol12659	N#CC(C(=O)O)c1ccccc1
3.9	AttenGpKa training set	0	-1	Cc1cccc(/C=C\C(=O)O)c1	Cc1cccc(/C=C\C(=O)[O-])c1	mol23280	Cc1cccc(/C=C\C(=O)O)c1
4.44	AttenGpKa training set	0	-1	Cc1cccc(/C=C/C(=O)O)c1	Cc1cccc(/C=C/C(=O)[O-])c1	mol2101	Cc1cccc(/C=C/C(=O)O)c1
4.5	AttenGpKa training set	0	-1	Cc1ccccc1/C=C/C(=O)O	Cc1ccccc1/C=C/C(=O)[O-]	mol1172	Cc1ccccc1/C=C/C(=O)O
4.56	AttenGpKa training set	0	-1	Cc1ccc(/C=C/C(=O)O)cc1	Cc1ccc(/C=C/C(=O)[O-])cc1	mol1179	Cc1ccc(/C=C/C(=O)O)cc1
4.96	AttenGpKa training set	0	-1	C/C(=C\c1ccccc1)C(=O)O	C/C(=C\c1ccccc1)C(=O)[O-]	mol23284	C/C(=C\c1ccccc1)C(=O)O
4.4	AttenGpKa training set	0	-1	O=C(O)/C=C/c1cccc(O)c1	O=C([O-])/C=C/c1cccc(O)c1,O=C(O)/C=C/c1cccc([O-])c1	mol1275	O=C(O)/C=C/c1cccc(O)c1
1.52	AttenGpKa training set	0	-1	Cc1ccc(C(=O)C(=O)O)cc1	Cc1ccc(C(=O)C(=O)[O-])cc1	mol12550	Cc1ccc(C(=O)C(=O)O)cc1
4.61	AttenGpKa training set	0	-1	O=C(O)/C=C/c1ccccc1O	O=C(O)/C=C/c1ccccc1[O-],O=C([O-])/C=C/c1ccccc1O	mol1274	O=C(O)/C=C/c1ccccc1O
4.68	AttenGpKa training set	0	-1	O=C(O)/C=C/c1ccc(O)cc1	O=C(O)/C=C/c1ccc([O-])cc1,O=C([O-])/C=C/c1ccc(O)cc1	mol10843	O=C(O)/C=C/c1ccc(O)cc1
8.37	AttenGpKa training set	-1	-2	O=C(O)/C=C/c1ccc([O-])cc1,O=C([O-])/C=C/c1ccc(O)cc1	O=C([O-])/C=C/c1ccc([O-])cc1	mol10843	O=C(O)/C=C/c1ccc(O)cc1
4.76	AttenGpKa training set	0	-1	O=C(O)CCCc1ccccc1	O=C([O-])CCCc1ccccc1	mol1160	O=C(O)CCCc1ccccc1
4.64	AttenGpKa training set	0	-1	C[C@@H](CC(=O)O)c1ccccc1	C[C@@H](CC(=O)[O-])c1ccccc1	mol11219	CC(CC(=O)O)c1ccccc1
4.32	AttenGpKa training set	0	-1	CCc1ccccc1CC(=O)O	CCc1ccccc1CC(=O)[O-]	mol23291	CCc1ccccc1CC(=O)O
4.37	AttenGpKa training set	0	-1	CCc1ccc(CC(=O)O)cc1	CCc1ccc(CC(=O)[O-])cc1	mol2418	CCc1ccc(CC(=O)O)cc1
4.66	AttenGpKa training set	0	-1	Cc1ccccc1CCC(=O)O	Cc1ccccc1CCC(=O)[O-]	mol2093	Cc1ccccc1CCC(=O)O
4.68	AttenGpKa training set	0	-1	Cc1ccc(CCC(=O)O)cc1	Cc1ccc(CCC(=O)[O-])cc1	mol1867	Cc1ccc(CCC(=O)O)cc1
4.68	AttenGpKa training set	0	-1	Cc1cccc(CCC(=O)O)c1	Cc1cccc(CCC(=O)[O-])c1	mol2095	Cc1cccc(CCC(=O)O)c1
2.18	AttenGpKa training set	0	-1	O=C(O)C(=O)Nc1ccccc1	O=C([O-])C(=O)Nc1ccccc1	mol23292	O=C(O)C(=O)Nc1ccccc1
3.83	AttenGpKa training set	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
4.66	AttenGpKa training set	0	-1	C[C@H]([NH2+]c1ccccc1)C(=O)[O-],C[C@H](Nc1ccccc1)C(=O)O	C[C@H](Nc1ccccc1)C(=O)[O-]	mol23293	CC(Nc1ccccc1)C(=O)O
3.88	AttenGpKa training set	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
5.41	AttenGpKa training set	0	-1	O=C(O)CCNc1ccccc1,O=C([O-])CC[NH2+]c1ccccc1	O=C([O-])CCNc1ccccc1	mol23295	O=C(O)CCNc1ccccc1
4.23	AttenGpKa training set	0	-1	Cc1ccccc1NCC(=O)O,Cc1ccccc1[NH2+]CC(=O)[O-]	Cc1ccccc1NCC(=O)[O-]	mol23296	Cc1ccccc1NCC(=O)O
1.89	AttenGpKa training set	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
4.49	AttenGpKa training set	0	-1	Cc1cccc(NCC(=O)O)c1,Cc1cccc([NH2+]CC(=O)[O-])c1	Cc1cccc(NCC(=O)[O-])c1	mol5452	Cc1cccc(NCC(=O)O)c1
1.97	AttenGpKa training set	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	AttenGpKa training set	0	-1	Cc1ccc(NCC(=O)O)cc1,Cc1ccc([NH2+]CC(=O)[O-])cc1	Cc1ccc(NCC(=O)[O-])cc1	mol5453	Cc1ccc(NCC(=O)O)cc1
4.18	AttenGpKa training set	0	-1	O=C(O)/C=C/c1ccccc1F	O=C([O-])/C=C/c1ccccc1F	mol10952	O=C(O)/C=C/c1ccccc1F
4.12	AttenGpKa training set	0	-1	O=C(O)/C=C/c1cccc(F)c1	O=C([O-])/C=C/c1cccc(F)c1	mol23298	O=C(O)/C=C/c1cccc(F)c1
4.21	AttenGpKa training set	0	-1	O=C(O)/C=C/c1ccc(F)cc1	O=C([O-])/C=C/c1ccc(F)cc1	mol23299	O=C(O)/C=C/c1ccc(F)cc1
2.61	AttenGpKa training set	0	-1	O=C(O)/C(F)=C/c1ccccc1	O=C([O-])/C(F)=C/c1ccccc1	mol23300	O=C(O)/C(F)=C/c1ccccc1
4.4	AttenGpKa training set	0	-1	O=C(O)C[C@@H](O)c1ccccc1	O=C([O-])C[C@@H](O)c1ccccc1	mol12556	O=C(O)CC(O)c1ccccc1
3.17	AttenGpKa training set	0	-1	CO[C@@H](C(=O)O)c1ccccc1	CO[C@@H](C(=O)[O-])c1ccccc1	mol23302	COC(C(=O)O)c1ccccc1
4.27	AttenGpKa training set	0	-1	O=C(O)CCOc1ccccc1	O=C([O-])CCOc1ccccc1	mol10887	O=C(O)CCOc1ccccc1
3.2	AttenGpKa training set	0	-1	Cc1ccccc1OCC(=O)O	Cc1ccccc1OCC(=O)[O-]	mol12547	Cc1ccccc1OCC(=O)O
3.2	AttenGpKa training set	0	-1	Cc1cccc(OCC(=O)O)c1	Cc1cccc(OCC(=O)[O-])c1	mol12545	Cc1cccc(OCC(=O)O)c1
3.173333333	AttenGpKa training set	0	-1	Cc1ccc(OCC(=O)O)cc1	Cc1ccc(OCC(=O)[O-])cc1	mol12546	Cc1ccc(OCC(=O)O)cc1
3.72	AttenGpKa training set	0	-1	O=C(O)[C@H](O)Cc1ccccc1	O=C([O-])[C@H](O)Cc1ccccc1	mol23304	O=C(O)C(O)Cc1ccccc1
4.36	AttenGpKa training set	0	-1	COc1ccc(CC(=O)O)cc1	COc1ccc(CC(=O)[O-])cc1	mol1883	COc1ccc(CC(=O)O)cc1
4.51	AttenGpKa training set	0	-1	O=C(O)CCc1cccc(O)c1	O=C([O-])CCc1cccc(O)c1,O=C(O)CCc1cccc([O-])c1	mol23305	O=C(O)CCc1cccc(O)c1
10.02	AttenGpKa training set	-1	-2	O=C([O-])CCc1cccc(O)c1,O=C(O)CCc1cccc([O-])c1	O=C([O-])CCc1cccc([O-])c1	mol23305	O=C(O)CCc1cccc(O)c1
4.75	AttenGpKa training set	0	-1	O=C(O)CCc1ccccc1O	O=C(O)CCc1ccccc1[O-],O=C([O-])CCc1ccccc1O	mol10886	O=C(O)CCc1ccccc1O
4.5	AttenGpKa training set	0	-1	O=C(O)CCc1ccc(O)cc1	O=C([O-])CCc1ccc(O)cc1,O=C(O)CCc1ccc([O-])cc1	mol23306	O=C(O)CCc1ccc(O)cc1
10.14	AttenGpKa training set	-1	-2	O=C([O-])CCc1ccc(O)cc1,O=C(O)CCc1ccc([O-])cc1	O=C([O-])CCc1ccc([O-])cc1	mol23306	O=C(O)CCc1ccc(O)cc1
3.94	AttenGpKa training set	1	0	O=C(O)CCC[n+]1ccccc1	O=C([O-])CCC[n+]1ccccc1	mol23307	O=C(O)CCC[n+]1ccccc1
4.28	AttenGpKa training set	0	-1	O=C(O)Cc1ccccc1S	O=C(O)Cc1ccccc1[S-],O=C([O-])Cc1ccccc1S	mol10600	O=C(O)Cc1ccccc1S
7.67	AttenGpKa training set	-1	-2	O=C(O)Cc1ccccc1[S-],O=C([O-])Cc1ccccc1S	O=C([O-])Cc1ccccc1[S-]	mol10600	O=C(O)Cc1ccccc1S
4.4	AttenGpKa training set	0	-1	O=C(O)Cc1cc(O)ccc1O	O=C([O-])Cc1cc(O)ccc1O,O=C(O)Cc1cc(O)ccc1[O-],O=C(O)Cc1cc([O-])ccc1O	mol23308	O=C(O)Cc1cc(O)ccc1O
4.22	AttenGpKa training set	0	-1	O=C(O)Cc1ccc(O)c(O)c1	O=C([O-])Cc1ccc(O)c(O)c1,O=C(O)Cc1ccc(O)c([O-])c1,O=C(O)Cc1ccc([O-])c(O)c1	mol744	O=C(O)Cc1ccc(O)c(O)c1
9.58	AttenGpKa training set	-1	-2	O=C([O-])Cc1ccc(O)c(O)c1,O=C(O)Cc1ccc(O)c([O-])c1,O=C(O)Cc1ccc([O-])c(O)c1	O=C([O-])Cc1ccc([O-])c(O)c1,O=C([O-])Cc1ccc(O)c([O-])c1,O=C(O)Cc1ccc([O-])c([O-])c1	mol744	O=C(O)Cc1ccc(O)c(O)c1
12.15	AttenGpKa training set	-2	-3	O=C([O-])Cc1ccc([O-])c(O)c1,O=C([O-])Cc1ccc(O)c([O-])c1,O=C(O)Cc1ccc([O-])c([O-])c1	O=C([O-])Cc1ccc([O-])c([O-])c1	mol744	O=C(O)Cc1ccc(O)c(O)c1
3.02	AttenGpKa training set	0	-1	O=C(O)COc1ccccc1O	O=C(O)COc1ccccc1[O-],O=C([O-])COc1ccccc1O	mol10413	O=C(O)COc1ccccc1O
4.61	AttenGpKa training set	0	-1	O=C(O)CCc1ccccc1F	O=C([O-])CCc1ccccc1F	mol10982	O=C(O)CCc1ccccc1F
4.59	AttenGpKa training set	0	-1	O=C(O)CCc1cccc(F)c1	O=C([O-])CCc1cccc(F)c1	mol23309	O=C(O)CCc1cccc(F)c1
4.55	AttenGpKa training set	0	-1	O=C(O)CCc1ccc(F)cc1	O=C([O-])CCc1ccc(F)cc1	mol23310	O=C(O)CCc1ccc(F)cc1
4.07	AttenGpKa training set	0	-1	O=C(O)Cc1ccccc1Cl	O=C([O-])Cc1ccccc1Cl	mol1225	O=C(O)Cc1ccccc1Cl
4.14	AttenGpKa training set	0	-1	O=C(O)Cc1cccc(Cl)c1	O=C([O-])Cc1cccc(Cl)c1	mol1232	O=C(O)Cc1cccc(Cl)c1
4.19	AttenGpKa training set	0	-1	O=C(O)Cc1ccc(Cl)cc1	O=C([O-])Cc1ccc(Cl)cc1	mol1236	O=C(O)Cc1ccc(Cl)cc1
3.09	AttenGpKa training set	0	-1	O=C(O)COc1ccccc1F	O=C([O-])COc1ccccc1F	mol759	O=C(O)COc1ccccc1F
3.08	AttenGpKa training set	0	-1	O=C(O)COc1cccc(F)c1	O=C([O-])COc1cccc(F)c1	mol760	O=C(O)COc1cccc(F)c1
3.13	AttenGpKa training set	0	-1	O=C(O)COc1ccc(F)cc1	O=C([O-])COc1ccc(F)cc1	mol761	O=C(O)COc1ccc(F)cc1
4.09	AttenGpKa training set	0	-1	O=C(O)C1=CCCc2ccccc21	O=C([O-])C1=CCCc2ccccc21	mol23311	O=C(O)C1=CCCc2ccccc21
4.42	AttenGpKa training set	0	-1	O=C(O)/C=C/C=C/c1ccccc1	O=C([O-])/C=C/C=C/c1ccccc1	mol23312	O=C(O)/C=C/C=C/c1ccccc1
3.94	AttenGpKa training set	0	-1	O=C(O)[C@H]1C=CCc2ccccc21	O=C([O-])[C@H]1C=CCc2ccccc21	mol23313	O=C(O)C1C=CCc2ccccc21
4.24	AttenGpKa training set	0	-1	O=C(O)[C@@H]1C=Cc2ccccc2C1	O=C([O-])[C@@H]1C=Cc2ccccc2C1	mol23314	O=C(O)C1C=Cc2ccccc2C1
4.54	AttenGpKa training set	0	-1	O=C(O)C1=Cc2ccccc2CC1	O=C([O-])C1=Cc2ccccc2CC1	mol23315	O=C(O)C1=Cc2ccccc2CC1
4.6	AttenGpKa training set	0	-1	O=C(O)C1=CCc2ccccc2C1	O=C([O-])C1=CCc2ccccc2C1	mol23316	O=C(O)C1=CCc2ccccc2C1
0.28	AttenGpKa training set	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	AttenGpKa training set	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
4.35	AttenGpKa training set	0	-1	O=C(O)[C@H]1CCCc2ccccc21	O=C([O-])[C@H]1CCCc2ccccc21	mol23321	O=C(O)C1CCCc2ccccc21
4.6	AttenGpKa training set	0	-1	O=C(O)[C@H]1CCc2ccccc2C1	O=C([O-])[C@H]1CCc2ccccc2C1	mol23323	O=C(O)C1CCc2ccccc2C1
5.04	AttenGpKa training set	0	-1	C/C(=C\c1ccc(C)cc1)C(=O)O	C/C(=C\c1ccc(C)cc1)C(=O)[O-]	mol23325	C/C(=C\c1ccc(C)cc1)C(=O)O
5.03	AttenGpKa training set	0	-1	CC/C(=C\c1ccccc1)C(=O)O	CC/C(=C\c1ccccc1)C(=O)[O-]	mol23326	CC/C(=C\c1ccccc1)C(=O)O
2.87	AttenGpKa training set	0	-1	N#Cc1ccc(OCC(=O)O)cc1	N#Cc1ccc(OCC(=O)[O-])cc1	mol1823	N#Cc1ccc(OCC(=O)O)cc1
2.97	AttenGpKa training set	0	-1	N#Cc1ccccc1OCC(=O)O	N#Cc1ccccc1OCC(=O)[O-]	mol23327	N#Cc1ccccc1OCC(=O)O
3.03	AttenGpKa training set	0	-1	N#Cc1cccc(OCC(=O)O)c1	N#Cc1cccc(OCC(=O)[O-])c1	mol21766	N#Cc1cccc(OCC(=O)O)c1
4.06	AttenGpKa training set	1	0	[NH3+]Cc1ccc(/C=C/C(=O)O)cc1	[NH3+]Cc1ccc(/C=C/C(=O)[O-])cc1,NCc1ccc(/C=C/C(=O)O)cc1	mol23328	NCc1ccc(/C=C/C(=O)O)cc1
4.46	AttenGpKa training set	0	-1	COc1ccccc1/C=C/C(=O)O	COc1ccccc1/C=C/C(=O)[O-]	mol1298	COc1ccccc1/C=C/C(=O)O
4.54	AttenGpKa training set	0	-1	COc1ccc(/C=C/C(=O)O)cc1	COc1ccc(/C=C/C(=O)[O-])cc1	mol1305	COc1ccc(/C=C/C(=O)O)cc1
4.38	AttenGpKa training set	0	-1	COc1cccc(/C=C/C(=O)O)c1	COc1cccc(/C=C/C(=O)[O-])c1	mol1302	COc1cccc(/C=C/C(=O)O)c1
1.36	AttenGpKa training set	0	-1	Cc1ccc(C(=O)C(=O)O)cc1C	Cc1ccc(C(=O)C(=O)[O-])cc1C	mol13853	Cc1ccc(C(=O)C(=O)O)cc1C
1.45	AttenGpKa training set	0	-1	Cc1ccc(C)c(C(=O)C(=O)O)c1	Cc1ccc(C)c(C(=O)C(=O)[O-])c1	mol13854	Cc1ccc(C)c(C(=O)C(=O)O)c1
4.71	AttenGpKa training set	0	-1	Cc1ccc([C@H](C)CC(=O)O)cc1	Cc1ccc([C@H](C)CC(=O)[O-])cc1	mol23333	Cc1ccc(C(C)CC(=O)O)cc1
4.68	AttenGpKa training set	0	-1	CC[C@@H](CC(=O)O)c1ccccc1	CC[C@@H](CC(=O)[O-])c1ccccc1	mol23334	CCC(CC(=O)O)c1ccccc1
4.39	AttenGpKa training set	0	-1	CC(C)c1ccc(CC(=O)O)cc1	CC(C)c1ccc(CC(=O)[O-])cc1	mol1123	CC(C)c1ccc(CC(=O)O)cc1
2.42	AttenGpKa training set	0	-1	Cc1cccc(NC(=O)C(=O)O)c1	Cc1cccc(NC(=O)C(=O)[O-])c1	mol23337	Cc1cccc(NC(=O)C(=O)O)c1
2.45	AttenGpKa training set	0	-1	Cc1ccc(NC(=O)C(=O)O)cc1	Cc1ccc(NC(=O)C(=O)[O-])cc1	mol23338	Cc1ccc(NC(=O)C(=O)O)cc1
6.0	AttenGpKa training set	0	-1	CC(C)(Nc1ccccc1)C(=O)O,CC(C)([NH2+]c1ccccc1)C(=O)[O-]	CC(C)(Nc1ccccc1)C(=O)[O-]	mol23340	CC(C)(Nc1ccccc1)C(=O)O
4.51	AttenGpKa training set	0	-1	CC[C@@H](Nc1ccccc1)C(=O)O,CC[C@@H]([NH2+]c1ccccc1)C(=O)[O-]	CC[C@@H](Nc1ccccc1)C(=O)[O-]	mol23341	CCC(Nc1ccccc1)C(=O)O
4.22	AttenGpKa training set	1	0	[NH3+]Cc1cccc(CCC(=O)O)c1	NCc1cccc(CCC(=O)O)c1,[NH3+]Cc1cccc(CCC(=O)[O-])c1	mol23342	NCc1cccc(CCC(=O)O)c1
4.28	AttenGpKa training set	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
5.16	AttenGpKa training set	0	-1	Cc1ccc([NH2+][C@H](C)C(=O)[O-])cc1,Cc1ccc(N[C@H](C)C(=O)O)cc1	Cc1ccc(N[C@H](C)C(=O)[O-])cc1	mol23343	Cc1ccc(NC(C)C(=O)O)cc1
4.41	AttenGpKa training set	0	-1	Cc1ccccc1[NH2+][C@@H](C)C(=O)[O-],Cc1ccccc1N[C@@H](C)C(=O)O	Cc1ccccc1N[C@@H](C)C(=O)[O-]	mol23344	Cc1ccccc1NC(C)C(=O)O
4.44	AttenGpKa training set	0	-1	C[C@H](C[NH2+]c1ccccc1)C(=O)[O-],C[C@H](CNc1ccccc1)C(=O)O	C[C@H](CNc1ccccc1)C(=O)[O-]	mol23345	CC(CNc1ccccc1)C(=O)O
8.34	AttenGpKa training set	0	-1	O=C(O)/C(S)=C/c1ccccc1	O=C(O)/C([S-])=C/c1ccccc1,O=C([O-])/C(S)=C/c1ccccc1	mol23352	O=C(O)/C(S)=C/c1ccccc1
3.36	AttenGpKa training set	0	-1	O=C(O)/C(S)=C/c1ccccc1	O=C(O)/C([S-])=C/c1ccccc1,O=C([O-])/C(S)=C/c1ccccc1	mol23352	O=C(O)/C(S)=C/c1ccccc1
1.65	AttenGpKa training set	0	-1	COc1ccc(C(=O)C(=O)O)cc1	COc1ccc(C(=O)C(=O)[O-])cc1	mol23353	COc1ccc(C(=O)C(=O)O)cc1
7.96	AttenGpKa training set	-1	-2	O=C(O)/C=C/c1ccc(O)c([O-])c1,O=C(O)/C=C/c1ccc([O-])c(O)c1,O=C([O-])/C=C/c1ccc(O)c(O)c1	O=C([O-])/C=C/c1ccc(O)c([O-])c1,O=C([O-])/C=C/c1ccc([O-])c(O)c1,O=C(O)/C=C/c1ccc([O-])c([O-])c1	mol18309	O=C(O)/C=C/c1ccc(O)c(O)c1
4.47	AttenGpKa training set	0	-1	O=C(O)/C=C/c1ccc(O)c(O)c1	O=C(O)/C=C/c1ccc(O)c([O-])c1,O=C(O)/C=C/c1ccc([O-])c(O)c1,O=C([O-])/C=C/c1ccc(O)c(O)c1	mol18309	O=C(O)/C=C/c1ccc(O)c(O)c1
11.85	AttenGpKa training set	-2	-3	O=C([O-])/C=C/c1ccc(O)c([O-])c1,O=C([O-])/C=C/c1ccc([O-])c(O)c1,O=C(O)/C=C/c1ccc([O-])c([O-])c1	O=C([O-])/C=C/c1ccc([O-])c([O-])c1	mol18309	O=C(O)/C=C/c1ccc(O)c(O)c1
4.69	AttenGpKa training set	0	-1	COc1ccc(CCC(=O)O)cc1	COc1ccc(CCC(=O)[O-])cc1	mol2560	COc1ccc(CCC(=O)O)cc1
3.2	AttenGpKa training set	0	-1	Cc1cc(C)cc(OCC(=O)O)c1	Cc1cc(C)cc(OCC(=O)[O-])c1	mol11228	Cc1cc(C)cc(OCC(=O)O)c1
4.65	AttenGpKa training set	0	-1	COc1cccc(CCC(=O)O)c1	COc1cccc(CCC(=O)[O-])c1	mol2135	COc1cccc(CCC(=O)O)c1
3.36	AttenGpKa training set	0	-1	CC(C)(Oc1ccccc1)C(=O)O	CC(C)(Oc1ccccc1)C(=O)[O-]	mol23356	CC(C)(Oc1ccccc1)C(=O)O
3.17	AttenGpKa training set	0	-1	CC[C@H](Oc1ccccc1)C(=O)O	CC[C@H](Oc1ccccc1)C(=O)[O-]	mol23357	CCC(Oc1ccccc1)C(=O)O
3.36	AttenGpKa training set	0	-1	Cc1cccc(C)c1OCC(=O)O	Cc1cccc(C)c1OCC(=O)[O-]	mol13850	Cc1cccc(C)c1OCC(=O)O
4.8	AttenGpKa training set	0	-1	COc1ccccc1CCC(=O)O	COc1ccccc1CCC(=O)[O-]	mol2134	COc1ccccc1CCC(=O)O
4.2	AttenGpKa training set	1	0	O=C(O)CCCC[n+]1ccccc1	O=C([O-])CCCC[n+]1ccccc1	mol23358	O=C(O)CCCC[n+]1ccccc1
3.85	AttenGpKa training set	0	-1	O=C(O)Cc1ccc([N+](=O)[O-])cc1	O=C([O-])Cc1ccc([N+](=O)[O-])cc1	mol1920	O=C(O)Cc1ccc([N+](=O)[O-])cc1
4.0	AttenGpKa training set	0	-1	O=C(O)Cc1ccccc1[N+](=O)[O-]	O=C([O-])Cc1ccccc1[N+](=O)[O-]	mol1278	O=C(O)Cc1ccccc1[N+](=O)[O-]
3.935	AttenGpKa training set	0	-1	O=C(O)Cc1cccc([N+](=O)[O-])c1	O=C([O-])Cc1cccc([N+](=O)[O-])c1	mol2575	O=C(O)Cc1cccc([N+](=O)[O-])c1
2.08	AttenGpKa training set	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
5.1	AttenGpKa training set	0	-1	COc1ccc([NH2+]CC(=O)[O-])cc1,COc1ccc(NCC(=O)O)cc1	COc1ccc(NCC(=O)[O-])cc1	mol5451	COc1ccc(NCC(=O)O)cc1
4.41	AttenGpKa training set	0	-1	O=C(O)/C=C/c1ccc(Cl)cc1	O=C([O-])/C=C/c1ccc(Cl)cc1	mol2128	O=C(O)/C=C/c1ccc(Cl)cc1
3.71	AttenGpKa training set	0	-1	O=C(O)/C=C\c1cccc(Cl)c1	O=C([O-])/C=C\c1cccc(Cl)c1	mol12524	O=C(O)/C=C\c1cccc(Cl)c1
4.29	AttenGpKa training set	0	-1	C=C(C(=O)O)c1cccc(Cl)c1	C=C(C(=O)[O-])c1cccc(Cl)c1	mol23360	C=C(C(=O)O)c1cccc(Cl)c1
4.32	AttenGpKa training set	0	-1	O=C(O)/C=C/c1ccccc1Cl	O=C([O-])/C=C/c1ccccc1Cl	mol1263	O=C(O)/C=C/c1ccccc1Cl
4.29	AttenGpKa training set	0	-1	O=C(O)/C=C/c1cccc(Cl)c1	O=C([O-])/C=C/c1cccc(Cl)c1	mol1264	O=C(O)/C=C/c1cccc(Cl)c1
3.91	AttenGpKa training set	0	-1	O=C(O)/C=C\c1ccccc1Cl	O=C([O-])/C=C\c1ccccc1Cl	mol23361	O=C(O)/C=C\c1ccccc1Cl
3.57	AttenGpKa training set	0	-1	O=C(O)/C=C(/Cl)c1ccccc1	O=C([O-])/C=C(/Cl)c1ccccc1	mol23363	O=C(O)/C=C(/Cl)c1ccccc1
3.55	AttenGpKa training set	0	-1	O=C(O)/C=C(\Cl)c1ccccc1	O=C([O-])/C=C(\Cl)c1ccccc1	mol23364	O=C(O)/C=C(\Cl)c1ccccc1
9.9	AttenGpKa training set	-1	-2	O=C(O)[C@@H]([S-])Cc1ccccc1,O=C([O-])[C@@H](S)Cc1ccccc1	O=C([O-])[C@@H]([S-])Cc1ccccc1	mol23366	O=C(O)C(S)Cc1ccccc1
3.56	AttenGpKa training set	0	-1	O=C(O)[C@@H](S)Cc1ccccc1	O=C(O)[C@@H]([S-])Cc1ccccc1,O=C([O-])[C@@H](S)Cc1ccccc1	mol23366	O=C(O)C(S)Cc1ccccc1
3.493333333	AttenGpKa training set	0	-1	Cc1ccccc1SCC(=O)O	Cc1ccccc1SCC(=O)[O-]	mol11008	Cc1ccccc1SCC(=O)O
3.583333333	AttenGpKa training set	0	-1	Cc1ccc(SCC(=O)O)cc1	Cc1ccc(SCC(=O)[O-])cc1	mol11010	Cc1ccc(SCC(=O)O)cc1
3.518	AttenGpKa training set	0	-1	Cc1cccc(SCC(=O)O)c1	Cc1cccc(SCC(=O)[O-])c1	mol11009	Cc1cccc(SCC(=O)O)c1
4.42	AttenGpKa training set	0	-1	COc1cc(CC(=O)O)ccc1O	COc1cc(CC(=O)O)ccc1[O-],COc1cc(CC(=O)[O-])ccc1O	mol752	COc1cc(CC(=O)O)ccc1O
9.87	AttenGpKa training set	-1	-2	COc1cc(CC(=O)O)ccc1[O-],COc1cc(CC(=O)[O-])ccc1O	COc1cc(CC(=O)[O-])ccc1[O-]	mol752	COc1cc(CC(=O)O)ccc1O
3.14	AttenGpKa training set	0	-1	COc1cccc(OCC(=O)O)c1	COc1cccc(OCC(=O)[O-])c1	mol21768	COc1cccc(OCC(=O)O)c1
3.23	AttenGpKa training set	0	-1	COc1ccccc1OCC(=O)O	COc1ccccc1OCC(=O)[O-]	mol21765	COc1ccccc1OCC(=O)O
4.38	AttenGpKa training set	0	-1	O=C(O)CCc1ccc(O)c(O)c1	O=C([O-])CCc1ccc(O)c(O)c1,O=C(O)CCc1ccc(O)c([O-])c1,O=C(O)CCc1ccc([O-])c(O)c1	mol10903	O=C(O)CCc1ccc(O)c(O)c1
9.52	AttenGpKa training set	-1	-2	O=C([O-])CCc1ccc(O)c(O)c1,O=C(O)CCc1ccc(O)c([O-])c1,O=C(O)CCc1ccc([O-])c(O)c1	O=C([O-])CCc1ccc(O)c([O-])c1,O=C([O-])CCc1ccc([O-])c(O)c1,O=C(O)CCc1ccc([O-])c([O-])c1	mol10903	O=C(O)CCc1ccc(O)c(O)c1
12.15	AttenGpKa training set	-2	-3	O=C([O-])CCc1ccc(O)c([O-])c1,O=C([O-])CCc1ccc([O-])c(O)c1,O=C(O)CCc1ccc([O-])c([O-])c1	O=C([O-])CCc1ccc([O-])c([O-])c1	mol10903	O=C(O)CCc1ccc(O)c(O)c1
3.21	AttenGpKa training set	0	-1	COc1ccc(OCC(=O)O)cc1	COc1ccc(OCC(=O)[O-])cc1	mol21760	COc1ccc(OCC(=O)O)cc1
2.43	AttenGpKa training set	0	-1	O=C(O)C(=O)Nc1ccc(F)cc1	O=C([O-])C(=O)Nc1ccc(F)cc1	mol23368	O=C(O)C(=O)Nc1ccc(F)cc1
4.59	AttenGpKa training set	0	-1	[NH3+]c1ccc(SCC(=O)[O-])cc1,Nc1ccc(SCC(=O)O)cc1	Nc1ccc(SCC(=O)[O-])cc1	mol10781	Nc1ccc(SCC(=O)O)cc1
3.1	AttenGpKa training set	1	0	[NH3+]c1ccc(SCC(=O)O)cc1	[NH3+]c1ccc(SCC(=O)[O-])cc1,Nc1ccc(SCC(=O)O)cc1	mol10781	Nc1ccc(SCC(=O)O)cc1
2.695	AttenGpKa training set	0	-1	O=C(O)C[S@+]([O-])c1ccccc1	O=C([O-])C[S@+]([O-])c1ccccc1	mol10613	O=C(O)C[S+]([O-])c1ccccc1
4.58	AttenGpKa training set	0	-1	O=C(O)CCc1ccccc1Cl	O=C([O-])CCc1ccccc1Cl	mol2125	O=C(O)CCc1ccccc1Cl
4.61	AttenGpKa training set	0	-1	O=C(O)CCc1ccc(Cl)cc1	O=C([O-])CCc1ccc(Cl)cc1	mol1821	O=C(O)CCc1ccc(Cl)cc1
4.58	AttenGpKa training set	0	-1	O=C(O)CCc1cccc(Cl)c1	O=C([O-])CCc1cccc(Cl)c1	mol1262	O=C(O)CCc1cccc(Cl)c1
3.93	AttenGpKa training set	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
1.05	AttenGpKa training set	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
4.04	AttenGpKa training set	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
1.46	AttenGpKa training set	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
3.02	AttenGpKa training set	0	-1	O=C(O)COc1ccccc1Cl	O=C([O-])COc1ccccc1Cl	mol10553	O=C(O)COc1ccccc1Cl
3.04	AttenGpKa training set	0	-1	O=C(O)COc1cccc(Cl)c1	O=C([O-])COc1cccc(Cl)c1	mol10554	O=C(O)COc1cccc(Cl)c1
3.04	AttenGpKa training set	0	-1	O=C(O)COc1ccc(Cl)cc1	O=C([O-])COc1ccc(Cl)cc1	mol466	O=C(O)COc1ccc(Cl)cc1
3.584	AttenGpKa training set	0	-1	O=C(O)CSc1ccc(F)cc1	O=C([O-])CSc1ccc(F)cc1	mol10750	O=C(O)CSc1ccc(F)cc1
3.513	AttenGpKa training set	0	-1	O=C(O)CSc1cccc(F)c1	O=C([O-])CSc1cccc(F)c1	mol10749	O=C(O)CSc1cccc(F)c1
4.24	AttenGpKa training set	0	-1	O=C(O)Cc1cccc2ccccc12	O=C([O-])Cc1cccc2ccccc12	mol1891	O=C(O)Cc1cccc2ccccc12
4.26	AttenGpKa training set	0	-1	O=C(O)Cc1ccc2ccccc2c1	O=C([O-])Cc1ccc2ccccc2c1	mol1910	O=C(O)Cc1ccc2ccccc2c1
1.88	AttenGpKa training set	0	-1	O=C(O)C(F)(F)Oc1ccccc1	O=C([O-])C(F)(F)Oc1ccccc1	mol23371	O=C(O)C(F)(F)Oc1ccccc1
5.1	AttenGpKa training set	0	-1	CCC/C(=C\c1ccccc1)C(=O)O	CCC/C(=C\c1ccccc1)C(=O)[O-]	mol23372	CCC/C(=C\c1ccccc1)C(=O)O
4.52	AttenGpKa training set	0	-1	CC(C)c1ccc(/C=C/C(=O)O)cc1	CC(C)c1ccc(/C=C/C(=O)[O-])cc1	mol23373	CC(C)c1ccc(/C=C/C(=O)O)cc1
5.11	AttenGpKa training set	0	-1	CC/C(=C\c1ccc(C)cc1)C(=O)O	CC/C(=C\c1ccc(C)cc1)C(=O)[O-]	mol23374	CC/C(=C\c1ccc(C)cc1)C(=O)O
1.97	AttenGpKa training set	0	-1	O=C(O)C#Cc1ccccc1[N+](=O)[O-]	O=C([O-])C#Cc1ccccc1[N+](=O)[O-]	mol23376	O=C(O)C#Cc1ccccc1[N+](=O)[O-]
4.5	AttenGpKa training set	0	-1	O=C(O)Cc1c[nH]c2ccc(O)cc12	O=C([O-])Cc1c[nH]c2ccc(O)cc12,O=C(O)Cc1c[n-]c2ccc(O)cc12,O=C(O)Cc1c[nH]c2ccc([O-])cc12	mol23378	O=C(O)Cc1c[nH]c2ccc(O)cc12
4.83	AttenGpKa training set	0	-1	C[NH+](C)c1ccc(/C=C/C(=O)[O-])cc1,CN(C)c1ccc(/C=C/C(=O)O)cc1	CN(C)c1ccc(/C=C/C(=O)[O-])cc1	mol23379	CN(C)c1ccc(/C=C/C(=O)O)cc1
1.14	AttenGpKa training set	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	AttenGpKa training set	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
5.09	AttenGpKa training set	0	-1	COc1ccc(/C=C(\C)C(=O)O)cc1	COc1ccc(/C=C(\C)C(=O)[O-])cc1	mol23381	COc1ccc(/C=C(\C)C(=O)O)cc1
1.37	AttenGpKa training set	0	-1	Cc1cc(C)c(C(=O)C(=O)O)c(C)c1	Cc1cc(C)c(C(=O)C(=O)[O-])c(C)c1	mol13208	Cc1cc(C)c(C(=O)C(=O)O)c(C)c1
4.77	AttenGpKa training set	0	-1	C[C@@H](CC(=O)O)c1ccc(C=O)cc1	C[C@@H](CC(=O)[O-])c1ccc(C=O)cc1	mol23382	CC(CC(=O)O)c1ccc(C=O)cc1
4.69	AttenGpKa training set	0	-1	CCc1ccc([C@H](C)CC(=O)O)cc1	CCc1ccc([C@H](C)CC(=O)[O-])cc1	mol23386	CCc1ccc(C(C)CC(=O)O)cc1
4.75	AttenGpKa training set	0	-1	CC[C@@H](CC(=O)O)c1ccc(C)cc1	CC[C@@H](CC(=O)[O-])c1ccc(C)cc1	mol23387	CCC(CC(=O)O)c1ccc(C)cc1
4.8	AttenGpKa training set	0	-1	CC(C)[C@H](CC(=O)O)c1ccccc1	CC(C)[C@H](CC(=O)[O-])c1ccccc1	mol23388	CC(C)C(CC(=O)O)c1ccccc1
4.77	AttenGpKa training set	0	-1	CCC[C@H](CC(=O)O)c1ccccc1	CCC[C@H](CC(=O)[O-])c1ccccc1	mol23389	CCCC(CC(=O)O)c1ccccc1
4.38	AttenGpKa training set	0	-1	CC(C)(C)c1cccc(CC(=O)O)c1	CC(C)(C)c1cccc(CC(=O)[O-])c1	mol23390	CC(C)(C)c1cccc(CC(=O)O)c1
4.395	AttenGpKa training set	0	-1	CC(C)(C)c1ccc(CC(=O)O)cc1	CC(C)(C)c1ccc(CC(=O)[O-])cc1	mol2090	CC(C)(C)c1ccc(CC(=O)O)cc1
3.12	AttenGpKa training set	0	-1	N#Cc1ccc(SCC(=O)O)cc1	N#Cc1ccc(SCC(=O)[O-])cc1	mol11112	N#Cc1ccc(SCC(=O)O)cc1
4.12	AttenGpKa training set	0	-1	O=C(O)/C=C/c1ccccc1[N+](=O)[O-]	O=C([O-])/C=C/c1ccccc1[N+](=O)[O-]	mol1282	O=C(O)/C=C/c1ccccc1[N+](=O)[O-]
4.05	AttenGpKa training set	0	-1	C=C(C(=O)O)c1ccc([N+](=O)[O-])cc1	C=C(C(=O)[O-])c1ccc([N+](=O)[O-])cc1	mol23391	C=C(C(=O)O)c1ccc([N+](=O)[O-])cc1
4.12	AttenGpKa training set	0	-1	C=C(C(=O)O)c1cccc([N+](=O)[O-])c1	C=C(C(=O)[O-])c1cccc([N+](=O)[O-])c1	mol23392	C=C(C(=O)O)c1cccc([N+](=O)[O-])c1
3.61	AttenGpKa training set	0	-1	O=C(O)/C=C\c1cccc([N+](=O)[O-])c1	O=C([O-])/C=C\c1cccc([N+](=O)[O-])c1	mol13255	O=C(O)/C=C\c1cccc([N+](=O)[O-])c1
4.12	AttenGpKa training set	0	-1	O=C(O)/C=C/c1cccc([N+](=O)[O-])c1	O=C([O-])/C=C/c1cccc([N+](=O)[O-])c1	mol13256	O=C(O)/C=C/c1cccc([N+](=O)[O-])c1
3.53	AttenGpKa training set	0	-1	O=C(O)/C=C\c1ccc([N+](=O)[O-])cc1	O=C([O-])/C=C\c1ccc([N+](=O)[O-])cc1	mol23393	O=C(O)/C=C\c1ccc([N+](=O)[O-])cc1
4.05	AttenGpKa training set	0	-1	O=C(O)/C=C/c1ccc([N+](=O)[O-])cc1	O=C([O-])/C=C/c1ccc([N+](=O)[O-])cc1	mol23394	O=C(O)/C=C/c1ccc([N+](=O)[O-])cc1
3.67	AttenGpKa training set	0	-1	O=C(O)CNC(=O)Cc1ccccc1	O=C([O-])CNC(=O)Cc1ccccc1	mol23395	O=C(O)CNC(=O)Cc1ccccc1
3.75	AttenGpKa training set	0	-1	CC(=O)N(CC(=O)O)c1ccccc1	CC(=O)N(CC(=O)[O-])c1ccccc1	mol23396	CC(=O)N(CC(=O)O)c1ccccc1
4.27	AttenGpKa training set	0	-1	CC(=O)Nc1ccc(CC(=O)O)cc1	CC(=O)Nc1ccc(CC(=O)[O-])cc1	mol23397	CC(=O)Nc1ccc(CC(=O)O)cc1
5.4	AttenGpKa training set	0	-1	Cc1ccccc1NC(C)(C)C(=O)O,Cc1ccccc1[NH2+]C(C)(C)C(=O)[O-]	Cc1ccccc1NC(C)(C)C(=O)[O-]	mol23398	Cc1ccccc1NC(C)(C)C(=O)O
6.39	AttenGpKa training set	0	-1	Cc1ccc(NC(C)(C)C(=O)O)cc1,Cc1ccc([NH2+]C(C)(C)C(=O)[O-])cc1	Cc1ccc(NC(C)(C)C(=O)[O-])cc1	mol23399	Cc1ccc(NC(C)(C)C(=O)O)cc1
4.28	AttenGpKa training set	0	-1	CC[C@@H]([NH2+]c1ccccc1C)C(=O)[O-],CC[C@@H](Nc1ccccc1C)C(=O)O	CC[C@@H](Nc1ccccc1C)C(=O)[O-]	mol23400	CCC(Nc1ccccc1C)C(=O)O
5.17	AttenGpKa training set	0	-1	Cc1ccc(NC[C@@H](C)C(=O)O)cc1,Cc1ccc([NH2+]C[C@@H](C)C(=O)[O-])cc1	Cc1ccc(NC[C@@H](C)C(=O)[O-])cc1	mol23402	Cc1ccc(NCC(C)C(=O)O)cc1
1.49	AttenGpKa training set	0	-1	O=C(O)C(=O)c1ccccc1C(=O)O	O=C(O)C(=O)c1ccccc1C(=O)[O-],O=C([O-])C(=O)c1ccccc1C(=O)O	mol23403	O=C(O)C(=O)c1ccccc1C(=O)O
1.62	AttenGpKa training set	0	-1	COc1ccc(C)cc1C(=O)C(=O)O	COc1ccc(C)cc1C(=O)C(=O)[O-]	mol23408	COc1ccc(C)cc1C(=O)C(=O)O
1.78	AttenGpKa training set	0	-1	COc1ccc(C(=O)C(=O)O)cc1C	COc1ccc(C(=O)C(=O)[O-])cc1C	mol23409	COc1ccc(C(=O)C(=O)O)cc1C
4.56	AttenGpKa training set	0	-1	COc1cc(/C=C/C(=O)O)ccc1O	COc1cc(/C=C/C(=O)O)ccc1[O-],COc1cc(/C=C/C(=O)[O-])ccc1O	mol11206	COc1cc(/C=C/C(=O)O)ccc1O
8.65	AttenGpKa training set	-1	-2	COc1cc(/C=C/C(=O)O)ccc1[O-],COc1cc(/C=C/C(=O)[O-])ccc1O	COc1cc(/C=C/C(=O)[O-])ccc1[O-]	mol11206	COc1cc(/C=C/C(=O)O)ccc1O
3.93	AttenGpKa training set	0	-1	[NH3+]c1ccc(C(=O)NCC(=O)[O-])cc1,Nc1ccc(C(=O)NCC(=O)O)cc1	Nc1ccc(C(=O)NCC(=O)[O-])cc1	mol21749	Nc1ccc(C(=O)NCC(=O)O)cc1
3.19	AttenGpKa training set	0	-1	[NH3+]c1ccc(C(=O)NCC(=O)[O-])cc1,Nc1ccc(C(=O)NCC(=O)O)cc1	Nc1ccc(C(=O)NCC(=O)[O-])cc1	mol21749	Nc1ccc(C(=O)NCC(=O)O)cc1
3.67	AttenGpKa training set	0	-1	Cc1cc(C)c([C@@H](O)C(=O)O)c(C)c1	Cc1cc(C)c([C@@H](O)C(=O)[O-])c(C)c1	mol23411	Cc1cc(C)c(C(O)C(=O)O)c(C)c1
4.73	AttenGpKa training set	0	-1	COc1ccc([C@H](C)CC(=O)O)cc1	COc1ccc([C@H](C)CC(=O)[O-])cc1	mol23414	COc1ccc(C(C)CC(=O)O)cc1
3.66	AttenGpKa training set	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	AttenGpKa training set	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
4.5	AttenGpKa training set	0	-1	O=C(O)CCc1ccccc1[N+](=O)[O-]	O=C([O-])CCc1ccccc1[N+](=O)[O-]	mol1281	O=C(O)CCc1ccccc1[N+](=O)[O-]
4.53	AttenGpKa training set	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
4.47	AttenGpKa training set	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
2.11	AttenGpKa training set	0	-1	COc1cccc(NC(=O)C(=O)O)c1	COc1cccc(NC(=O)C(=O)[O-])c1	mol23415	COc1cccc(NC(=O)C(=O)O)c1
2.65	AttenGpKa training set	0	-1	COc1ccc(NC(=O)C(=O)O)cc1	COc1ccc(NC(=O)C(=O)[O-])cc1	mol23416	COc1ccc(NC(=O)C(=O)O)cc1
3.62	AttenGpKa training set	0	-1	O=C(O)CNC(=O)c1ccccc1O	O=C([O-])CNC(=O)c1ccccc1O,O=C(O)CNC(=O)c1ccccc1[O-]	mol10989	O=C(O)CNC(=O)c1ccccc1O
4.79	AttenGpKa training set	0	-1	C/C(=C\c1cccc(Cl)c1)C(=O)O	C/C(=C\c1cccc(Cl)c1)C(=O)[O-]	mol23419	C/C(=C\c1cccc(Cl)c1)C(=O)O
4.86	AttenGpKa training set	0	-1	C/C(=C\c1ccc(Cl)cc1)C(=O)O	C/C(=C\c1ccc(Cl)cc1)C(=O)[O-]	mol23420	C/C(=C\c1ccc(Cl)cc1)C(=O)O
3.87	AttenGpKa training set	0	-1	O=C([O-])C[NH2+]c1ccc([N+](=O)[O-])cc1,O=C(O)CNc1ccc([N+](=O)[O-])cc1	O=C([O-])CNc1ccc([N+](=O)[O-])cc1	mol23421	O=C(O)CNc1ccc([N+](=O)[O-])cc1
0.06	AttenGpKa training set	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
3.75	AttenGpKa training set	0	-1	O=C([O-])C[NH2+]c1cccc([N+](=O)[O-])c1,O=C(O)CNc1cccc([N+](=O)[O-])c1	O=C([O-])CNc1cccc([N+](=O)[O-])c1	mol5454	O=C(O)CNc1cccc([N+](=O)[O-])c1
4.44	AttenGpKa training set	0	-1	O=C(O)CCC(=O)c1ccc(F)cc1	O=C([O-])CCC(=O)c1ccc(F)cc1	mol23422	O=C(O)CCC(=O)c1ccc(F)cc1
3.79	AttenGpKa training set	0	-1	O=C(O)CSCCc1ccccc1	O=C([O-])CSCCc1ccccc1	mol2139	O=C(O)CSCCc1ccccc1
4.46	AttenGpKa training set	0	-1	O=C(O)CCSCc1ccccc1	O=C([O-])CCSCc1ccccc1	mol1309	O=C(O)CCSCc1ccccc1
4.59	AttenGpKa training set	0	-1	COc1cc(CCC(=O)O)ccc1O	COc1cc(CCC(=O)O)ccc1[O-],COc1cc(CCC(=O)[O-])ccc1O	mol23423	COc1cc(CCC(=O)O)ccc1O
9.98	AttenGpKa training set	-1	-2	COc1cc(CCC(=O)O)ccc1[O-],COc1cc(CCC(=O)[O-])ccc1O	COc1cc(CCC(=O)[O-])ccc1[O-]	mol23423	COc1cc(CCC(=O)O)ccc1O
4.32	AttenGpKa training set	0	-1	COc1ccc(CC(=O)O)cc1OC	COc1ccc(CC(=O)[O-])cc1OC	mol1295	COc1ccc(CC(=O)O)cc1OC
2.9	AttenGpKa training set	0	-1	O=C(O)COc1ccccc1[N+](=O)[O-]	O=C([O-])COc1ccccc1[N+](=O)[O-]	mol13298	O=C(O)COc1ccccc1[N+](=O)[O-]
2.93	AttenGpKa training set	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
2.85	AttenGpKa training set	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
3.663666667	AttenGpKa training set	0	-1	COc1ccc(SCC(=O)O)cc1	COc1ccc(SCC(=O)[O-])cc1	mol11024	COc1ccc(SCC(=O)O)cc1
3.477	AttenGpKa training set	0	-1	COc1cccc(SCC(=O)O)c1	COc1cccc(SCC(=O)[O-])c1	mol11023	COc1cccc(SCC(=O)O)c1
2.74	AttenGpKa training set	0	-1	Cc1ccc([S@@+]([O-])CC(=O)O)cc1	Cc1ccc([S@@+]([O-])CC(=O)[O-])cc1	mol11026	Cc1ccc([S+]([O-])CC(=O)O)cc1
2.756	AttenGpKa training set	0	-1	Cc1cccc([S@@+]([O-])CC(=O)O)c1	Cc1cccc([S@@+]([O-])CC(=O)[O-])c1	mol11025	Cc1cccc([S+]([O-])CC(=O)O)c1
3.665	AttenGpKa training set	0	-1	COc1ccccc1SCC(=O)O	COc1ccccc1SCC(=O)[O-]	mol11022	COc1ccccc1SCC(=O)O
4.6	AttenGpKa training set	0	-1	C[C@@H](CC(=O)O)c1ccc(Cl)cc1	C[C@@H](CC(=O)[O-])c1ccc(Cl)cc1	mol23430	CC(CC(=O)O)c1ccc(Cl)cc1
2.3	AttenGpKa training set	0	-1	COc1cc([C@H](O)C(=O)O)ccc1O	COc1cc([C@H](O)C(=O)[O-])ccc1O,COc1cc([C@H](O)C(=O)O)ccc1[O-]	mol23431	COc1cc(C(O)C(=O)O)ccc1O
3.1	AttenGpKa training set	0	-1	COc1ccc([C@H](O)C(=O)O)cc1O	COc1ccc([C@H](O)C(=O)O)cc1[O-],COc1ccc([C@H](O)C(=O)[O-])cc1O	mol23432	COc1ccc(C(O)C(=O)O)cc1O
1.91	AttenGpKa training set	0	-1	O=C(O)C(=O)Nc1cccc(Cl)c1	O=C([O-])C(=O)Nc1cccc(Cl)c1	mol23433	O=C(O)C(=O)Nc1cccc(Cl)c1
2.0	AttenGpKa training set	0	-1	O=C(O)C(=O)Nc1ccc(Cl)cc1	O=C([O-])C(=O)Nc1ccc(Cl)cc1	mol23434	O=C(O)C(=O)Nc1ccc(Cl)cc1
2.4765	AttenGpKa training set	0	-1	O=C(O)CS(=O)(=O)c1ccccc1	O=C([O-])CS(=O)(=O)c1ccccc1	mol10621	O=C(O)CS(=O)(=O)c1ccccc1
3.12	AttenGpKa training set	0	-1	Cc1cc(Cl)ccc1OCC(=O)O	Cc1cc(Cl)ccc1OCC(=O)[O-]	mol1914	Cc1cc(Cl)ccc1OCC(=O)O
4.4	AttenGpKa training set	0	-1	O=C(O)CNc1cccc2ccccc12,O=C([O-])C[NH2+]c1cccc2ccccc12	O=C([O-])CNc1cccc2ccccc12	mol23435	O=C(O)CNc1cccc2ccccc12
4.22	AttenGpKa training set	0	-1	O=C(O)CNc1ccc2ccccc2c1,O=C([O-])C[NH2+]c1ccc2ccccc2c1	O=C([O-])CNc1ccc2ccccc2c1	mol23436	O=C(O)CNc1ccc2ccccc2c1
3.492333333	AttenGpKa training set	0	-1	O=C(O)CSc1ccc(Cl)cc1	O=C([O-])CSc1ccc(Cl)cc1	mol10741	O=C(O)CSc1ccc(Cl)cc1
3.4485	AttenGpKa training set	0	-1	O=C(O)CSc1cccc(Cl)c1	O=C([O-])CSc1cccc(Cl)c1	mol10740	O=C(O)CSc1cccc(Cl)c1
3.423333333	AttenGpKa training set	0	-1	O=C(O)CSc1ccccc1Cl	O=C([O-])CSc1ccccc1Cl	mol10739	O=C(O)CSc1ccccc1Cl
2.653	AttenGpKa training set	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
2.675	AttenGpKa training set	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
4.19	AttenGpKa training set	0	-1	O=C(O)Cc1cccc(C(F)(F)F)c1	O=C([O-])Cc1cccc(C(F)(F)F)c1	mol23438	O=C(O)Cc1cccc(C(F)(F)F)c1
3.99	AttenGpKa training set	0	-1	O=C(O)Cc1ccc(C(F)(F)F)cc1	O=C([O-])Cc1ccc(C(F)(F)F)cc1	mol23439	O=C(O)Cc1ccc(C(F)(F)F)cc1
5.03	AttenGpKa training set	0	-1	C/C(=C\c1ccc(C(C)C)cc1)C(=O)O	C/C(=C\c1ccc(C(C)C)cc1)C(=O)[O-]	mol23441	C/C(=C\c1ccc(C(C)C)cc1)C(=O)O
5.18	AttenGpKa training set	0	-1	CCC/C(=C\c1ccc(C)cc1)C(=O)O	CCC/C(=C\c1ccc(C)cc1)C(=O)[O-]	mol23442	CCC/C(=C\c1ccc(C)cc1)C(=O)O
7.96	AttenGpKa training set	-1	-2	O=C(O)/C([S-])=C/C=C/c1ccccc1,O=C([O-])/C(S)=C/C=C/c1ccccc1	O=C([O-])/C([S-])=C/C=C/c1ccccc1	mol23443	O=C(O)/C(S)=C/C=C/c1ccccc1
5.15	AttenGpKa training set	0	-1	CC/C(=C\c1ccc(OC)cc1)C(=O)O	CC/C(=C\c1ccc(OC)cc1)C(=O)[O-]	mol23445	CC/C(=C\c1ccc(OC)cc1)C(=O)O
3.89	AttenGpKa training set	1	0	C[N+](C)(C)c1ccc(/C=C/C(=O)O)cc1	C[N+](C)(C)c1ccc(/C=C/C(=O)[O-])cc1	mol23446	C[N+](C)(C)c1ccc(/C=C/C(=O)O)cc1
3.85	AttenGpKa training set	1	0	C[N+](C)(C)c1cccc(/C=C/C(=O)O)c1	C[N+](C)(C)c1cccc(/C=C/C(=O)[O-])c1	mol23447	C[N+](C)(C)c1cccc(/C=C/C(=O)O)c1
3.32	AttenGpKa training set	1	0	C[N+](C)(C)c1ccc(/C=C\C(=O)O)cc1	C[N+](C)(C)c1ccc(/C=C\C(=O)[O-])cc1	mol23448	C[N+](C)(C)c1ccc(/C=C\C(=O)O)cc1
4.31	AttenGpKa training set	0	-1	CC(C)Cc1ccc([C@@H](C)C(=O)O)cc1	CC(C)Cc1ccc([C@@H](C)C(=O)[O-])cc1	mol40	CC(C)Cc1ccc(C(C)C(=O)O)cc1
4.68	AttenGpKa training set	0	-1	CC(C)c1ccc([C@H](C)CC(=O)O)cc1	CC(C)c1ccc([C@H](C)CC(=O)[O-])cc1	mol23453	CC(C)c1ccc(C(C)CC(=O)O)cc1
4.86	AttenGpKa training set	0	-1	Cc1ccc([C@H](CC(=O)O)C(C)C)cc1	Cc1ccc([C@H](CC(=O)[O-])C(C)C)cc1	mol23454	Cc1ccc(C(CC(=O)O)C(C)C)cc1
4.76	AttenGpKa training set	0	-1	CCC[C@@H](CC(=O)O)c1ccc(C)cc1	CCC[C@@H](CC(=O)[O-])c1ccc(C)cc1	mol23455	CCCC(CC(=O)O)c1ccc(C)cc1
4.63	AttenGpKa training set	0	-1	C/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)O	C/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)[O-]	mol23457	C/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)O
3.9	AttenGpKa training set	0	-1	CC(=O)N(c1ccccc1)[C@@H](C)C(=O)O	CC(=O)N(c1ccccc1)[C@@H](C)C(=O)[O-]	mol23458	CC(=O)N(c1ccccc1)C(C)C(=O)O
3.66	AttenGpKa training set	0	-1	CC(=O)N(CC(=O)O)c1ccccc1C	CC(=O)N(CC(=O)[O-])c1ccccc1C	mol23459	CC(=O)N(CC(=O)O)c1ccccc1C
4.17	AttenGpKa training set	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	AttenGpKa training set	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
1.62	AttenGpKa training set	0	-1	O=C(O)C(=O)Nc1ccc([N+](=O)[O-])cc1	O=C([O-])C(=O)Nc1ccc([N+](=O)[O-])cc1	mol23463	O=C(O)C(=O)Nc1ccc([N+](=O)[O-])cc1
4.92	AttenGpKa training set	0	-1	CC/C(=C\c1ccc(Cl)cc1)C(=O)O	CC/C(=C\c1ccc(Cl)cc1)C(=O)[O-]	mol23468	CC/C(=C\c1ccc(Cl)cc1)C(=O)O
4.85	AttenGpKa training set	0	-1	CC/C(=C\c1cccc(Cl)c1)C(=O)O	CC/C(=C\c1cccc(Cl)c1)C(=O)[O-]	mol23469	CC/C(=C\c1cccc(Cl)c1)C(=O)O
1.79	AttenGpKa training set	0	-1	COc1ccc(C(=O)C(=O)O)cc1OC	COc1ccc(C(=O)C(=O)[O-])cc1OC	mol23470	COc1ccc(C(=O)C(=O)O)cc1OC
2.91	AttenGpKa training set	0	-1	COC(=O)c1ccc(OCC(=O)O)cc1	COC(=O)c1ccc(OCC(=O)[O-])cc1	mol23471	COC(=O)c1ccc(OCC(=O)O)cc1
3.69	AttenGpKa training set	0	-1	O=C(O)/C=C/S(=O)(=O)c1ccccc1	O=C([O-])/C=C/S(=O)(=O)c1ccccc1	mol23474	O=C(O)/C=C/S(=O)(=O)c1ccccc1
4.29	AttenGpKa training set	-1	-2	O=C([O-])CSc1ccc(C(=O)O)cc1,O=C(O)CSc1ccc(C(=O)[O-])cc1	O=C([O-])CSc1ccc(C(=O)[O-])cc1	mol10975	O=C(O)CSc1ccc(C(=O)O)cc1
3.19	AttenGpKa training set	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
4.15	AttenGpKa training set	-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
3.28	AttenGpKa training set	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
3.99	AttenGpKa training set	-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
3.01	AttenGpKa training set	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
4.65	AttenGpKa training set	0	-1	CC[C@H](CC(=O)O)c1ccc(Cl)cc1	CC[C@H](CC(=O)[O-])c1ccc(Cl)cc1	mol23479	CCC(CC(=O)O)c1ccc(Cl)cc1
3.92	AttenGpKa training set	0	-1	O=C(O)C(c1ccccc1)c1ccccc1	O=C([O-])C(c1ccccc1)c1ccccc1	mol1134	O=C(O)C(c1ccccc1)c1ccccc1
4.49	AttenGpKa training set	0	-1	O=C(O)Cc1ccc(-c2ccccc2)cc1	O=C([O-])Cc1ccc(-c2ccccc2)cc1	mol14526	O=C(O)Cc1ccc(-c2ccccc2)cc1
3.206666667	AttenGpKa training set	0	-1	O=C(O)CSc1ccccc1[N+](=O)[O-]	O=C([O-])CSc1ccccc1[N+](=O)[O-]	mol10757	O=C(O)CSc1ccccc1[N+](=O)[O-]
3.205	AttenGpKa training set	0	-1	O=C(O)CSc1ccc([N+](=O)[O-])cc1	O=C([O-])CSc1ccc([N+](=O)[O-])cc1	mol10759	O=C(O)CSc1ccc([N+](=O)[O-])cc1
3.4	AttenGpKa training set	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
3.79	AttenGpKa training set	0	-1	O=C(O)CNC(=O)c1ccccc1Cl	O=C([O-])CNC(=O)c1ccccc1Cl	mol23480	O=C(O)CNC(=O)c1ccccc1Cl
4.18	AttenGpKa training set	0	-1	O=C(O)Cc1ccc(Br)cc1	O=C([O-])Cc1ccc(Br)cc1	mol1244	O=C(O)Cc1ccc(Br)cc1
4.05	AttenGpKa training set	0	-1	O=C(O)Cc1ccccc1Br	O=C([O-])Cc1ccccc1Br	mol1241	O=C(O)Cc1ccccc1Br
3.63	AttenGpKa training set	0	-1	CSc1ccc(SCC(=O)O)cc1	CSc1ccc(SCC(=O)[O-])cc1	mol11013	CSc1ccc(SCC(=O)O)cc1
3.468	AttenGpKa training set	0	-1	CSc1cccc(SCC(=O)O)c1	CSc1cccc(SCC(=O)[O-])c1	mol11012	CSc1cccc(SCC(=O)O)c1
3.655	AttenGpKa training set	0	-1	CSc1ccccc1SCC(=O)O	CSc1ccccc1SCC(=O)[O-]	mol11011	CSc1ccccc1SCC(=O)O
2.754	AttenGpKa training set	0	-1	COc1ccc([S@@+]([O-])CC(=O)O)cc1	COc1ccc([S@@+]([O-])CC(=O)[O-])cc1	mol11031	COc1ccc([S+]([O-])CC(=O)O)cc1
2.542	AttenGpKa training set	0	-1	Cc1ccc(S(=O)(=O)CC(=O)O)cc1	Cc1ccc(S(=O)(=O)CC(=O)[O-])cc1	mol11033	Cc1ccc(S(=O)(=O)CC(=O)O)cc1
2.567	AttenGpKa training set	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
3.454	AttenGpKa training set	0	-1	Cc1cc(Cl)ccc1O[C@@H](C)C(=O)O	Cc1cc(Cl)ccc1O[C@@H](C)C(=O)[O-]	mol21770	Cc1cc(Cl)ccc1OC(C)C(=O)O
4.37	AttenGpKa training set	-1	-2	O=C(O)Cc1ccc(S(=O)(=O)[O-])cc1,O=C([O-])Cc1ccc(S(=O)(=O)O)cc1	O=C([O-])Cc1ccc(S(=O)(=O)[O-])cc1	mol23491	O=C(O)Cc1ccc(S(=O)(=O)O)cc1
2.664	AttenGpKa training set	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
2.663	AttenGpKa training set	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
2.479	AttenGpKa training set	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
2.432	AttenGpKa training set	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
2.73	AttenGpKa training set	0	-1	O=C(O)COc1ccc(Cl)cc1Cl	O=C([O-])COc1ccc(Cl)cc1Cl	mol11	O=C(O)COc1ccc(Cl)cc1Cl
5.23	AttenGpKa training set	0	-1	CCC/C(=C\c1ccc(OC)cc1)C(=O)O	CCC/C(=C\c1ccc(OC)cc1)C(=O)[O-]	mol23494	CCC/C(=C\c1ccc(OC)cc1)C(=O)O
5.05	AttenGpKa training set	0	-1	CCC/C(=C\c1cccc(OC)c1)C(=O)O	CCC/C(=C\c1cccc(OC)c1)C(=O)[O-]	mol23496	CCC/C(=C\c1cccc(OC)c1)C(=O)O
4.66	AttenGpKa training set	0	-1	CC[C@@H](C)c1ccc([C@H](C)CC(=O)O)cc1	CC[C@@H](C)c1ccc([C@H](C)CC(=O)[O-])cc1	mol23501	CCC(C)c1ccc(C(C)CC(=O)O)cc1
4.66	AttenGpKa training set	0	-1	CC/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)O	CC/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)[O-]	mol23502	CC/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)O
4.7	AttenGpKa training set	0	-1	CC/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)O	CC/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)[O-]	mol23503	CC/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)O
3.96	AttenGpKa training set	0	-1	CC[C@H](C(=O)O)N(C(C)=O)c1ccccc1	CC[C@H](C(=O)[O-])N(C(C)=O)c1ccccc1	mol23504	CCC(C(=O)O)N(C(C)=O)c1ccccc1
3.98	AttenGpKa training set	0	-1	CC(=O)N(c1ccccc1C)[C@@H](C)C(=O)O	CC(=O)N(c1ccccc1C)[C@@H](C)C(=O)[O-]	mol23505	CC(=O)N(c1ccccc1C)C(C)C(=O)O
5.0	AttenGpKa training set	0	-1	CCC/C(=C\c1ccc(Cl)cc1)C(=O)O	CCC/C(=C\c1ccc(Cl)cc1)C(=O)[O-]	mol23510	CCC/C(=C\c1ccc(Cl)cc1)C(=O)O
4.92	AttenGpKa training set	0	-1	CCC/C(=C\c1cccc(Cl)c1)C(=O)O	CCC/C(=C\c1cccc(Cl)c1)C(=O)[O-]	mol23511	CCC/C(=C\c1cccc(Cl)c1)C(=O)O
9.21	AttenGpKa training set	-1	-2	COc1cc(/C=C/C(=O)O)cc(OC)c1[O-],COc1cc(/C=C/C(=O)[O-])cc(OC)c1O	COc1cc(/C=C/C(=O)[O-])cc(OC)c1[O-]	mol23512	COc1cc(/C=C/C(=O)O)cc(OC)c1O
4.4	AttenGpKa training set	0	-1	COc1cc(/C=C/C(=O)O)cc(OC)c1O	COc1cc(/C=C/C(=O)O)cc(OC)c1[O-],COc1cc(/C=C/C(=O)[O-])cc(OC)c1O	mol23512	COc1cc(/C=C/C(=O)O)cc(OC)c1O
3.758	AttenGpKa training set	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
4.32	AttenGpKa training set	0	-1	O=C(O)/C=C/c1ccccc1Br	O=C([O-])/C=C/c1ccccc1Br	mol1888	O=C(O)/C=C/c1ccccc1Br
4.02	AttenGpKa training set	0	-1	O=C(O)/C=C\c1ccccc1Br	O=C([O-])/C=C\c1ccccc1Br	mol23523	O=C(O)/C=C\c1ccccc1Br
3.03	AttenGpKa training set	0	-1	O=C(O)/C(Br)=C/c1ccccc1	O=C([O-])/C(Br)=C/c1ccccc1	mol23524	O=C(O)/C(Br)=C/c1ccccc1
1.84	AttenGpKa training set	0	-1	O=C(O)/C(Br)=C\c1ccccc1	O=C([O-])/C(Br)=C\c1ccccc1	mol23525	O=C(O)/C(Br)=C\c1ccccc1
3.47	AttenGpKa training set	0	-1	O=C(O)Cc1c(F)c(F)c(F)c(F)c1F	O=C([O-])Cc1c(F)c(F)c(F)c(F)c1F	mol23527	O=C(O)Cc1c(F)c(F)c(F)c(F)c1F
3.49	AttenGpKa training set	0	-1	O=C(O)Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	O=C([O-])Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	mol2130	O=C(O)Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
3.63	AttenGpKa training set	0	-1	O=C(O)Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	O=C([O-])Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol23528	O=C(O)Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
4.7	AttenGpKa training set	0	-1	CCC[C@H](CC(=O)O)c1ccc(Cl)cc1	CCC[C@H](CC(=O)[O-])c1ccc(Cl)cc1	mol23533	CCCC(CC(=O)O)c1ccc(Cl)cc1
4.58	AttenGpKa training set	0	-1	O=C(O)CCc1ccc(-c2ccccc2)cc1	O=C([O-])CCc1ccc(-c2ccccc2)cc1	mol23534	O=C(O)CCc1ccc(-c2ccccc2)cc1
3.47	AttenGpKa training set	0	-1	O=C(O)CN(C(=O)CCl)c1ccccc1	O=C([O-])CN(C(=O)CCl)c1ccccc1	mol23536	O=C(O)CN(C(=O)CCl)c1ccccc1
4.58	AttenGpKa training set	0	-1	O=C(O)CCc1ccccc1Br	O=C([O-])CCc1ccccc1Br	mol10981	O=C(O)CCc1ccccc1Br
4.5	AttenGpKa training set	-1	-2	O=C([O-])/C=C/c1ccc(S(=O)(=O)O)cc1,O=C(O)/C=C/c1ccc(S(=O)(=O)[O-])cc1	O=C([O-])/C=C/c1ccc(S(=O)(=O)[O-])cc1	mol23539	O=C(O)/C=C/c1ccc(S(=O)(=O)O)cc1
4.8	AttenGpKa training set	0	-1	Cc1cc(Cl)ccc1OCCCC(=O)O	Cc1cc(Cl)ccc1OCCCC(=O)[O-]	mol2317	Cc1cc(Cl)ccc1OCCCC(=O)O
2.42	AttenGpKa training set	0	-1	O=C(O)COc1ccc(-c2ccccc2)cc1	O=C([O-])COc1ccc(-c2ccccc2)cc1	mol23542	O=C(O)COc1ccc(-c2ccccc2)cc1
2.586	AttenGpKa training set	0	-1	O=C(O)C[S@+]([O-])c1ccc([N+](=O)[O-])cc1	O=C([O-])C[S@+]([O-])c1ccc([N+](=O)[O-])cc1	mol23547	O=C(O)C[S+]([O-])c1ccc([N+](=O)[O-])cc1
5.624	AttenGpKa training set	0	-1	O=C(O)C[S@+]([O-])c1cccc([N+](=O)[O-])c1	O=C([O-])C[S@+]([O-])c1cccc([N+](=O)[O-])c1	mol23548	O=C(O)C[S+]([O-])c1cccc([N+](=O)[O-])c1
3.155	AttenGpKa training set	0	-1	O=C(O)COc1ccccc1Br	O=C([O-])COc1ccccc1Br	mol21767	O=C(O)COc1ccccc1Br
3.07	AttenGpKa training set	0	-1	O=C(O)COc1cccc(Br)c1	O=C([O-])COc1cccc(Br)c1	mol1830	O=C(O)COc1cccc(Br)c1
3.13	AttenGpKa training set	0	-1	O=C(O)COc1ccc(Br)cc1	O=C([O-])COc1ccc(Br)cc1	mol21764	O=C(O)COc1ccc(Br)cc1
2.602	AttenGpKa training set	0	-1	COc1ccc(S(=O)(=O)CC(=O)O)cc1	COc1ccc(S(=O)(=O)CC(=O)[O-])cc1	mol11039	COc1ccc(S(=O)(=O)CC(=O)O)cc1
2.588	AttenGpKa training set	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
2.85	AttenGpKa training set	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
4.87	AttenGpKa training set	-1	-2	O=C(O)CCc1ccc(S(=O)(=O)[O-])cc1,O=C([O-])CCc1ccc(S(=O)(=O)O)cc1	O=C([O-])CCc1ccc(S(=O)(=O)[O-])cc1	mol23552	O=C(O)CCc1ccc(S(=O)(=O)O)cc1
4.28	AttenGpKa training set	0	-1	COc1ccc2cc([C@H](C)C(=O)O)ccc2c1	COc1ccc2cc([C@H](C)C(=O)[O-])ccc2c1	mol1963	COc1ccc2cc([C@H](C)C(=O)O)ccc2c1
2.96	AttenGpKa training set	0	-1	O=C(O)COc1ccc(Cl)c([N+](=O)[O-])c1	O=C([O-])COc1ccc(Cl)c([N+](=O)[O-])c1	mol21781	O=C(O)COc1ccc(Cl)c([N+](=O)[O-])c1
4.54	AttenGpKa training set	0	-1	C[C@@H](CC(=O)O)c1cccc(C(F)(F)F)c1	C[C@@H](CC(=O)[O-])c1cccc(C(F)(F)F)c1	mol23556	CC(CC(=O)O)c1cccc(C(F)(F)F)c1
5.49	AttenGpKa training set	0	-1	CCC/C(=C\c1ccc([NH+](C)C)cc1)C(=O)[O-],CCC/C(=C\c1ccc(N(C)C)cc1)C(=O)O	CCC/C(=C\c1ccc(N(C)C)cc1)C(=O)[O-]	mol23560	CCC/C(=C\c1ccc(N(C)C)cc1)C(=O)O
2.424	AttenGpKa training set	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
2.454	AttenGpKa training set	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
2.925	AttenGpKa training set	0	-1	C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)O	C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)[O-]	mol10971	CC(Oc1ccc(Cl)cc1Cl)C(=O)O
4.7	AttenGpKa training set	0	-1	CC[C@H](CC(=O)O)c1ccc([C@H](C)CC)cc1	CC[C@H](CC(=O)[O-])c1ccc([C@H](C)CC)cc1	mol23562	CCC(C)c1ccc(C(CC)CC(=O)O)cc1
4.77	AttenGpKa training set	0	-1	CCC/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)O	CCC/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)[O-]	mol23563	CCC/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)O
4.74	AttenGpKa training set	0	-1	CCC/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)O	CCC/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)[O-]	mol23564	CCC/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)O
4.04	AttenGpKa training set	0	-1	CC[C@H](C(=O)O)N(C(C)=O)c1ccccc1C	CC[C@H](C(=O)[O-])N(C(C)=O)c1ccccc1C	mol23566	CCC(C(=O)O)N(C(C)=O)c1ccccc1C
4.68	AttenGpKa training set	0	-1	CC(=O)N(c1ccccc1C)C(C)(C)C(=O)O	CC(=O)N(c1ccccc1C)C(C)(C)C(=O)[O-]	mol23567	CC(=O)N(c1ccccc1C)C(C)(C)C(=O)O
3.3	AttenGpKa training set	0	-1	O=C(O)CSc1cccc(C(F)(F)F)c1	O=C([O-])CSc1cccc(C(F)(F)F)c1	mol11113	O=C(O)CSc1cccc(C(F)(F)F)c1
3.6	AttenGpKa training set	0	-1	CC(=O)N[C@@H](CSc1ccccc1)C(=O)O	CC(=O)N[C@@H](CSc1ccccc1)C(=O)[O-]	mol23579	CC(=O)NC(CSc1ccccc1)C(=O)O
2.773	AttenGpKa training set	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
4.64	AttenGpKa training set	0	-1	C[C@@H](CC(=O)O)c1ccc(-c2ccccc2)cc1	C[C@@H](CC(=O)[O-])c1ccc(-c2ccccc2)cc1	mol23582	CC(CC(=O)O)c1ccc(-c2ccccc2)cc1
4.57	AttenGpKa training set	0	-1	C[C@H](CC(=O)O)c1ccc(Br)cc1	C[C@H](CC(=O)[O-])c1ccc(Br)cc1	mol23588	CC(CC(=O)O)c1ccc(Br)cc1
4.56	AttenGpKa training set	0	-1	C[C@@H](CC(=O)O)c1cccc(Br)c1	C[C@@H](CC(=O)[O-])c1cccc(Br)c1	mol23589	CC(CC(=O)O)c1cccc(Br)c1
2.86	AttenGpKa training set	0	-1	O=C(O)COc1cccc(NC(=O)CCl)c1	O=C([O-])COc1cccc(NC(=O)CCl)c1	mol23599	O=C(O)COc1cccc(NC(=O)CCl)c1
2.84	AttenGpKa training set	0	-1	O=C(O)COc1ccc(NC(=O)CCl)cc1	O=C([O-])COc1ccc(NC(=O)CCl)cc1	mol23600	O=C(O)COc1ccc(NC(=O)CCl)cc1
3.62	AttenGpKa training set	0	-1	CC(=O)N(CC(=O)O)c1ccc2ccccc2c1	CC(=O)N(CC(=O)[O-])c1ccc2ccccc2c1	mol23601	CC(=O)N(CC(=O)O)c1ccc2ccccc2c1
3.68	AttenGpKa training set	0	-1	CC(=O)N(CC(=O)O)c1cccc2ccccc12	CC(=O)N(CC(=O)[O-])c1cccc2ccccc12	mol23602	CC(=O)N(CC(=O)O)c1cccc2ccccc12
3.35	AttenGpKa training set	0	-1	O=C(O)CSc1ccc(-c2ccccc2)cc1	O=C([O-])CSc1ccc(-c2ccccc2)cc1	mol23606	O=C(O)CSc1ccc(-c2ccccc2)cc1
4.04	AttenGpKa training set	0	-1	C[C@H](C(=O)O)c1ccc(-c2ccccc2)c(F)c1	C[C@H](C(=O)[O-])c1ccc(-c2ccccc2)c(F)c1	mol34	CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1
2.362	AttenGpKa training set	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	AttenGpKa training set	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
3.4365	AttenGpKa training set	0	-1	O=C(O)CSc1ccc(Br)cc1	O=C([O-])CSc1ccc(Br)cc1	mol10746	O=C(O)CSc1ccc(Br)cc1
3.53	AttenGpKa training set	0	-1	O=C(O)CSc1cccc(Br)c1	O=C([O-])CSc1cccc(Br)c1	mol10745	O=C(O)CSc1cccc(Br)c1
4.8	AttenGpKa training set	0	-1	O=C(O)CCCOc1ccc(Cl)cc1Cl	O=C([O-])CCCOc1ccc(Cl)cc1Cl	mol442	O=C(O)CCCOc1ccc(Cl)cc1Cl
4.84	AttenGpKa training set	0	-1	CC(C)Cc1ccc([C@H](CC(=O)O)C(C)C)cc1	CC(C)Cc1ccc([C@H](CC(=O)[O-])C(C)C)cc1	mol23615	CC(C)Cc1ccc(C(CC(=O)O)C(C)C)cc1
2.47	AttenGpKa training set	0	-1	O=C(O)COc1cc(Cl)c(Cl)cc1Cl	O=C([O-])COc1cc(Cl)c(Cl)cc1Cl	mol2264	O=C(O)COc1cc(Cl)c(Cl)cc1Cl
4.153333333	AttenGpKa training set	0	-1	C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1	C[C@H](C(=O)[O-])c1cccc(C(=O)c2ccccc2)c1	mol31	CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1
4.51	AttenGpKa training set	0	-1	O=C(O)CCC(=O)c1ccc(-c2ccccc2)cc1	O=C([O-])CCC(=O)c1ccc(-c2ccccc2)cc1	mol15455	O=C(O)CCC(=O)c1ccc(-c2ccccc2)cc1
2.598	AttenGpKa training set	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
3.5	AttenGpKa training set	0	-1	Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1	Cc1ccc(C(=O)c2ccc(CC(=O)[O-])n2C)cc1	mol350	Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1
2.674	AttenGpKa training set	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	AttenGpKa training set	0	-1	O=C(O)C[S@@+]([O-])c1ccc(Br)cc1	O=C([O-])C[S@@+]([O-])c1ccc(Br)cc1	mol10754	O=C(O)C[S+]([O-])c1ccc(Br)cc1
4.17	AttenGpKa training set	0	-1	O=C(O)Cc1ccc(I)cc1	O=C([O-])Cc1ccc(I)cc1	mol1260	O=C(O)Cc1ccc(I)cc1
4.04	AttenGpKa training set	0	-1	O=C(O)Cc1ccccc1I	O=C([O-])Cc1ccccc1I	mol1253	O=C(O)Cc1ccccc1I
4.16	AttenGpKa training set	0	-1	O=C(O)Cc1cccc(I)c1	O=C([O-])Cc1cccc(I)c1	mol1257	O=C(O)Cc1cccc(I)c1
3.065	AttenGpKa training set	0	-1	C[C@H](Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O	C[C@H](Oc1cc(Cl)c(Cl)cc1Cl)C(=O)[O-]	mol21755	CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O
4.92	AttenGpKa training set	0	-1	CCC/C(=C\c1cccc(Br)c1)C(=O)O	CCC/C(=C\c1cccc(Br)c1)C(=O)[O-]	mol23648	CCC/C(=C\c1cccc(Br)c1)C(=O)O
5.0	AttenGpKa training set	0	-1	CCC/C(=C\c1ccc(Br)cc1)C(=O)O	CCC/C(=C\c1ccc(Br)cc1)C(=O)[O-]	mol23649	CCC/C(=C\c1ccc(Br)cc1)C(=O)O
3.47	AttenGpKa training set	0	-1	O=C(O)CN(C(=O)CBr)c1ccccc1	O=C([O-])CN(C(=O)CBr)c1ccccc1	mol23660	O=C(O)CN(C(=O)CBr)c1ccccc1
3.77	AttenGpKa training set	0	-1	CC(=O)N[C@H](CSc1ccc(Cl)cc1)C(=O)O	CC(=O)N[C@H](CSc1ccc(Cl)cc1)C(=O)[O-]	mol23661	CC(=O)NC(CSc1ccc(Cl)cc1)C(=O)O
2.519	AttenGpKa training set	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
2.523	AttenGpKa training set	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
3.16	AttenGpKa training set	0	-1	O=C(O)COc1ccc(I)cc1	O=C([O-])COc1ccc(I)cc1	mol21761	O=C(O)COc1ccc(I)cc1
3.17	AttenGpKa training set	0	-1	O=C(O)COc1ccccc1I	O=C([O-])COc1ccccc1I	mol21763	O=C(O)COc1ccccc1I
3.13	AttenGpKa training set	0	-1	O=C(O)COc1cccc(I)c1	O=C([O-])COc1cccc(I)c1	mol21762	O=C(O)COc1cccc(I)c1
3.85	AttenGpKa training set	0	-1	O=C(O)/C=C/S(=O)(=O)c1ccc(Br)cc1	O=C([O-])/C=C/S(=O)(=O)c1ccc(Br)cc1	mol23671	O=C(O)/C=C/S(=O)(=O)c1ccc(Br)cc1
2.95	AttenGpKa training set	1	0	O=C(CN1CCCC1=O)Nc1ccccc1OCC(O)=[OH+],O=C(O)COc1ccccc1NC(=[OH+])CN1CCCC1=O,O=C(O)COc1ccccc1NC(=O)CN1CCCC1=[OH+]	O=C(O)COc1ccccc1NC(=O)CN1CCCC1=O	mol23674	O=C(O)COc1ccccc1NC(=O)CN1CCCC1=O
4.115	AttenGpKa training set	1	0	O=C(O)Cc1ccccc1[NH2+]c1c(Cl)cccc1Cl	O=C([O-])Cc1ccccc1[NH2+]c1c(Cl)cccc1Cl,O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl	mol33	O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
3.5	AttenGpKa training set	0	-1	C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl	C=C(CC)C(=O)c1ccc(OCC(=O)[O-])c(Cl)c1Cl	mol366	C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl
5.75	AttenGpKa training set	0	-1	O=C([O-])CCCc1ccc([NH+](CCCl)CCCl)cc1,O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1	O=C([O-])CCCc1ccc(N(CCCl)CCCl)cc1	mol616	O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1
3.02	AttenGpKa training set	0	-1	O=C(O)COc1ccccc1NC(=O)CN1CCCCC1=O	O=C([O-])COc1ccccc1NC(=O)CN1CCCCC1=O	mol23683	O=C(O)COc1ccccc1NC(=O)CN1CCCCC1=O
5.02	AttenGpKa training set	0	-1	CCC/C(=C\c1ccc(I)cc1)C(=O)O	CCC/C(=C\c1ccc(I)cc1)C(=O)[O-]	mol23684	CCC/C(=C\c1ccc(I)cc1)C(=O)O
3.81	AttenGpKa training set	0	-1	CC(=O)N[C@@H](CSc1ccc(Br)cc1)C(=O)O	CC(=O)N[C@@H](CSc1ccc(Br)cc1)C(=O)[O-]	mol23686	CC(=O)NC(CSc1ccc(Br)cc1)C(=O)O
2.94	AttenGpKa training set	0	-1	O=C(O)COc1cccc(NC(=O)CN2CCCCCC2=O)c1	O=C([O-])COc1cccc(NC(=O)CN2CCCCCC2=O)c1	mol23687	O=C(O)COc1cccc(NC(=O)CN2CCCCCC2=O)c1
2.88	AttenGpKa training set	0	-1	O=C(O)COc1ccc(NC(=O)CN2CCCCCC2=O)cc1	O=C([O-])COc1ccc(NC(=O)CN2CCCCCC2=O)cc1	mol23688	O=C(O)COc1ccc(NC(=O)CN2CCCCCC2=O)cc1
3.7	AttenGpKa training set	0	-1	O=C(NCCC[C@@H](NC(=O)c1ccccc1)C(=O)O)c1ccccc1	O=C(NCCC[C@@H](NC(=O)c1ccccc1)C(=O)[O-])c1ccccc1	mol23689	O=C(NCCC[C@@H](NC(=O)c1ccccc1)C(=O)O)c1ccccc1
4.03	AttenGpKa training set	0	-1	CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C/c1ccc([S@+](C)[O-])cc1	CC1=C(CC(=O)[O-])c2cc(F)ccc2/C1=C/c1ccc([S@+](C)[O-])cc1	mol23690	CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C/c1ccc([S+](C)[O-])cc1
4.41	AttenGpKa training set	0	-1	COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1	COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1	mol39	COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
3.78	AttenGpKa training set	0	-1	CC(=O)N[C@H](CSc1ccc(I)cc1)C(=O)O	CC(=O)N[C@H](CSc1ccc(I)cc1)C(=O)[O-]	mol23691	CC(=O)NC(CSc1ccc(I)cc1)C(=O)O
3.64	AttenGpKa training set	0	-1	O=C(O)c1ccc(-c2cccc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]3O)c2)cc1	O=C([O-])c1ccc(-c2cccc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]3O)c2)cc1	mol23692	O=C(O)c1ccc(-c2cccc(OC3OC(CO)C(O)C(O)C3O)c2)cc1
3.62	AttenGpKa training set	0	-1	O=C(O)c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(Cl)c2)cc1	O=C([O-])c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(Cl)c2)cc1	mol23693	O=C(O)c1ccc(-c2ccc(OC3OC(CO)C(O)C(O)C3O)c(Cl)c2)cc1
4.6	AttenGpKa training set	1	0	[NH3+]c1ccccc1	Nc1ccccc1	mol971	Nc1ccccc1
3.65	AttenGpKa training set	1	0	Nc1nccc[nH+]1,[NH3+]c1ncccn1	Nc1ncccn1	mol1336	Nc1ncccn1
5.645	AttenGpKa training set	1	0	[NH3+]c1ccncn1,Nc1cc[nH+]cn1,Nc1ccnc[nH+]1	Nc1ccncn1	mol4054	Nc1ccncn1
5.12	AttenGpKa training set	1	0	Cc1ccc([NH3+])cc1	Cc1ccc(N)cc1	mol1075	Cc1ccc(N)cc1
4.84	AttenGpKa training set	1	0	C[NH2+]c1ccccc1	CNc1ccccc1	mol1073	CNc1ccccc1
4.48	AttenGpKa training set	1	0	Cc1ccccc1[NH3+]	Cc1ccccc1N	mol2410	Cc1ccccc1N
4.76	AttenGpKa training set	1	0	Cc1cccc([NH3+])c1	Cc1cccc(N)c1	mol1074	Cc1cccc(N)c1
6.07	AttenGpKa training set	1	0	Nc1ccc([NH3+])cc1	Nc1ccc(N)cc1	mol3316	Nc1ccc(N)cc1
2.986666667	AttenGpKa training set	2	1	[NH3+]c1ccc([NH3+])cc1	Nc1ccc([NH3+])cc1	mol3316	Nc1ccc(N)cc1
2.496666667	AttenGpKa training set	2	1	[NH3+]c1cccc([NH3+])c1	Nc1cccc([NH3+])c1	mol3315	Nc1cccc(N)c1
4.835	AttenGpKa training set	1	0	Nc1cccc([NH3+])c1	Nc1cccc(N)c1	mol3315	Nc1cccc(N)c1
4.59	AttenGpKa training set	1	0	Nc1ccccc1[NH3+]	Nc1ccccc1N	mol3314	Nc1ccccc1N
0.943333333	AttenGpKa training set	2	1	[NH3+]c1ccccc1[NH3+]	Nc1ccccc1[NH3+]	mol3314	Nc1ccccc1N
4.25	AttenGpKa training set	1	0	[NH3+]c1cccc(O)c1	Nc1cccc(O)c1,[NH3+]c1cccc([O-])c1	mol3357	Nc1cccc(O)c1
9.925	AttenGpKa training set	0	-1	Nc1cccc(O)c1,[NH3+]c1cccc([O-])c1	Nc1cccc([O-])c1	mol3357	Nc1cccc(O)c1
5.575	AttenGpKa training set	1	0	[NH3+]c1ccc(O)cc1	[NH3+]c1ccc([O-])cc1,Nc1ccc(O)cc1	mol3358	Nc1ccc(O)cc1
10.31	AttenGpKa training set	0	-1	[NH3+]c1ccc([O-])cc1,Nc1ccc(O)cc1	Nc1ccc([O-])cc1	mol3358	Nc1ccc(O)cc1
3.08	AttenGpKa training set	1	0	[NH3+]c1ccccc1F	Nc1ccccc1F	mol1049	Nc1ccccc1F
3.455	AttenGpKa training set	1	0	[NH3+]c1cccc(F)c1	Nc1cccc(F)c1	mol1050	Nc1cccc(F)c1
4.585	AttenGpKa training set	1	0	[NH3+]c1ccc(F)cc1	Nc1ccc(F)cc1	mol1051	Nc1ccc(F)cc1
0.95	AttenGpKa training set	1	0	N#Cc1ccccc1[NH3+]	N#Cc1ccccc1N	mol1006	N#Cc1ccccc1N
2.773333333	AttenGpKa training set	1	0	N#Cc1cccc([NH3+])c1	N#Cc1cccc(N)c1	mol1007	N#Cc1cccc(N)c1
1.785	AttenGpKa training set	1	0	N#Cc1ccc([NH3+])cc1	N#Cc1ccc(N)cc1	mol1008	N#Cc1ccc(N)cc1
1.76	AttenGpKa training set	1	0	[NH3+]c1ccc(C=O)cc1	Nc1ccc(C=O)cc1	mol1052	Nc1ccc(C=O)cc1
4.76	AttenGpKa training set	1	0	CCc1cccc([NH3+])c1	CCc1cccc(N)c1	mol2076	CCc1cccc(N)c1
4.625	AttenGpKa training set	1	0	Cc1ccc(C)c([NH3+])c1	Cc1ccc(C)c(N)c1	mol2402	Cc1ccc(C)c(N)c1
4.74	AttenGpKa training set	1	0	Cc1cc(C)cc([NH3+])c1	Cc1cc(C)cc(N)c1	mol2071	Cc1cc(C)cc(N)c1
4.04	AttenGpKa training set	1	0	Cc1cccc(C)c1[NH3+]	Cc1cccc(C)c1N	mol2070	Cc1cccc(C)c1N
5.06	AttenGpKa training set	1	0	CCc1ccc([NH3+])cc1	CCc1ccc(N)cc1	mol1773	CCc1ccc(N)cc1
4.94	AttenGpKa training set	1	0	C[NH2+]c1cccc(C)c1	CNc1cccc(C)c1	mol2401	CNc1cccc(C)c1
5.33	AttenGpKa training set	1	0	C[NH2+]c1ccc(C)cc1	CNc1ccc(C)cc1	mol1030	CNc1ccc(C)cc1
5.165	AttenGpKa training set	1	0	CC[NH2+]c1ccccc1	CCNc1ccccc1	mol1046	CCNc1ccccc1
5.07	AttenGpKa training set	1	0	C[NH+](C)c1ccccc1	CN(C)c1ccccc1	mol1028	CN(C)c1ccccc1
4.37	AttenGpKa training set	1	0	CCc1ccccc1[NH3+]	CCc1ccccc1N	mol1047	CCc1ccccc1N
4.915	AttenGpKa training set	1	0	Cc1ccc([NH3+])c(C)c1	Cc1ccc(N)c(C)c1	mol1031	Cc1ccc(N)c(C)c1
5.42	AttenGpKa training set	1	0	Cc1cc(O)ccc1[NH3+]	Cc1cc([O-])ccc1[NH3+],Cc1cc(O)ccc1N	mol23698	Cc1cc(O)ccc1N
5.075	AttenGpKa training set	1	0	Cc1ccc(O)c([NH3+])c1	Cc1ccc([O-])c([NH3+])c1,Cc1ccc(O)c(N)c1	mol23699	Cc1ccc(O)c(N)c1
10.19	AttenGpKa training set	0	-1	Cc1ccc([O-])c([NH3+])c1,Cc1ccc(O)c(N)c1	Cc1ccc([O-])c(N)c1	mol23699	Cc1ccc(O)c(N)c1
4.37	AttenGpKa training set	1	0	Cc1cc([NH3+])cc(O)c1	Cc1cc([NH3+])cc([O-])c1,Cc1cc(N)cc(O)c1	mol23700	Cc1cc(N)cc(O)c1
5.29	AttenGpKa training set	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
4.23	AttenGpKa training set	1	0	COc1cccc([NH3+])c1	COc1cccc(N)c1	mol1062	COc1cccc(N)c1
2.44	AttenGpKa training set	1	0	OC[NH2+]c1ccccc1	OCNc1ccccc1	mol23701	OCNc1ccccc1
4.44	AttenGpKa training set	1	0	COc1ccccc1[NH3+]	COc1ccccc1N	mol1061	COc1ccccc1N
5.47	AttenGpKa training set	1	0	Nc1cc(N)cc([NH3+])c1	Nc1cc(N)cc(N)c1	mol23702	Nc1cc(N)cc(N)c1
4.46	AttenGpKa training set	1	0	Cc1cc(F)ccc1[NH3+]	Cc1cc(F)ccc1N	mol23703	Cc1cc(F)ccc1N
2.62	AttenGpKa training set	1	0	[NH3+]c1ccccc1Cl	Nc1ccccc1Cl	mol994	Nc1ccccc1Cl
3.98	AttenGpKa training set	1	0	[NH3+]c1ccc(Cl)cc1	Nc1ccc(Cl)cc1	mol996	Nc1ccc(Cl)cc1
3.42	AttenGpKa training set	1	0	[NH3+]c1cccc(Cl)c1	Nc1cccc(Cl)c1	mol995	Nc1cccc(Cl)c1
4.71	AttenGpKa training set	1	0	Nc1ccc(Cl)c[nH+]1,[NH3+]c1ccc(Cl)cn1	Nc1ccc(Cl)cn1	mol3608	Nc1ccc(Cl)cn1
1.73	AttenGpKa training set	1	0	[NH3+]c1nccc(Cl)n1,Nc1nccc(Cl)[nH+]1,Nc1nc(Cl)cc[nH+]1	Nc1nccc(Cl)n1	mol23705	Nc1nccc(Cl)n1
3.07	AttenGpKa training set	1	0	C#CC[NH2+]c1ccccc1	C#CCNc1ccccc1	mol3372	C#CCNc1ccccc1
4.18	AttenGpKa training set	1	0	C=CC[NH2+]c1ccccc1	C=CCNc1ccccc1	mol1870	C=CCNc1ccccc1
4.9	AttenGpKa training set	1	0	[NH3+]c1ccc(C2CC2)cc1	Nc1ccc(C2CC2)cc1	mol1663	Nc1ccc(C2CC2)cc1
2.225	AttenGpKa training set	1	0	CC(=O)c1ccc([NH3+])cc1	CC(=O)c1ccc(N)cc1	mol974	CC(=O)c1ccc(N)cc1
3.56	AttenGpKa training set	1	0	CC(=O)c1cccc([NH3+])c1	CC(=O)c1cccc(N)c1	mol973	CC(=O)c1cccc(N)c1
4.88	AttenGpKa training set	1	0	C=COc1ccc([NH3+])cc1	C=COc1ccc(N)cc1	mol23710	C=COc1ccc(N)cc1
2.255	AttenGpKa training set	1	0	CC(=O)c1ccccc1[NH3+]	CC(=O)c1ccccc1N	mol972	CC(=O)c1ccccc1N
5.23	AttenGpKa training set	1	0	CCC[NH2+]c1ccccc1	CCCNc1ccccc1	mol1086	CCCNc1ccccc1
4.67	AttenGpKa training set	1	0	CC(C)c1cccc([NH3+])c1	CC(C)c1cccc(N)c1	mol2406	CC(C)c1cccc(N)c1
5.67	AttenGpKa training set	1	0	CC[NH2+]c1ccc(C)cc1	CCNc1ccc(C)cc1	mol2078	CCNc1ccc(C)cc1
4.42	AttenGpKa training set	1	0	CC(C)c1ccccc1[NH3+]	CC(C)c1ccccc1N	mol1060	CC(C)c1ccccc1N
5.15	AttenGpKa training set	1	0	Cc1cc([NH3+])cc(C)c1C	Cc1cc(N)cc(C)c1C	mol1098	Cc1cc(N)cc(C)c1C
5.985	AttenGpKa training set	1	0	Cc1ccccc1[NH+](C)C	Cc1ccccc1N(C)C	mol1093	Cc1ccccc1N(C)C
4.76	AttenGpKa training set	1	0	CCc1ccc([NH3+])c(CC)c1	CCc1ccc(N)c(CC)c1	mol23712	CCc1ccc(N)c(CC)c1
4.85	AttenGpKa training set	1	0	CC(C)c1ccc([NH3+])cc1	CC(C)c1ccc(N)cc1	mol1687	CC(C)c1ccc(N)cc1
5.98	AttenGpKa training set	1	0	CC[NH+](C)c1ccccc1	CCN(C)c1ccccc1	mol1048	CCN(C)c1ccccc1
5.3	AttenGpKa training set	1	0	CC(C)[NH2+]c1ccccc1	CC(C)Nc1ccccc1	mol1059	CC(C)Nc1ccccc1
4.36	AttenGpKa training set	1	0	CCCc1ccccc1[NH3+]	CCCc1ccccc1N	mol1087	CCCc1ccccc1N
5.5	AttenGpKa training set	1	0	Cc1ccc([NH+](C)C)cc1	Cc1ccc(N(C)C)cc1	mol1096	Cc1ccc(N(C)C)cc1
5.24	AttenGpKa training set	1	0	Cc1cccc([NH+](C)C)c1	Cc1cccc(N(C)C)c1	mol1094	Cc1cccc(N(C)C)c1
4.37	AttenGpKa training set	1	0	Cc1cc(C)c([NH3+])c(C)c1	Cc1cc(C)c(N)c(C)c1	mol1097	Cc1cc(C)c(N)c(C)c1
6.12	AttenGpKa training set	1	0	C[NH2+]c1c(C)cccc1C	CNc1c(C)cccc1C	mol2414	CNc1c(C)cccc1C
2.94	AttenGpKa training set	1	0	NC(=O)c1ccccc1[NH3+]	NC(=O)c1ccccc1N	mol23713	NC(=O)c1ccccc1N
4.21	AttenGpKa training set	1	0	C[NH2+]c1ccc(N=O)cc1	CNc1ccc(N=O)cc1	mol23714	CNc1ccc(N=O)cc1
6.4	AttenGpKa training set	1	0	C[NH+](C)c1ccc(N)cc1,CN(C)c1ccc([NH3+])cc1	CN(C)c1ccc(N)cc1	mol3346	CN(C)c1ccc(N)cc1
2.38	AttenGpKa training set	2	1	C[NH+](C)c1ccc([NH3+])cc1	C[NH+](C)c1ccc(N)cc1,CN(C)c1ccc([NH3+])cc1	mol3346	CN(C)c1ccc(N)cc1
4.14	AttenGpKa training set	1	0	OCC[NH2+]c1ccccc1	OCCNc1ccccc1	mol3360	OCCNc1ccccc1
4.47	AttenGpKa training set	1	0	CCOc1ccccc1[NH3+]	CCOc1ccccc1N	mol1041	CCOc1ccccc1N
4.17	AttenGpKa training set	1	0	CCOc1cccc([NH3+])c1	CCOc1cccc(N)c1	mol1042	CCOc1cccc(N)c1
5.63	AttenGpKa training set	1	0	C[NH2+]c1ccc(OC)cc1	CNc1ccc(OC)cc1	mol13060	CNc1ccc(OC)cc1
3.42	AttenGpKa training set	1	0	Cc1ccc([NH2+]CO)cc1	Cc1ccc(NCO)cc1	mol13063	Cc1ccc(NCO)cc1
4.6	AttenGpKa training set	1	0	COc1ccc(C)cc1[NH3+]	COc1ccc(C)cc1N	mol23715	COc1ccc(C)cc1N
3.72	AttenGpKa training set	1	0	C[NH+](CO)c1ccccc1	CN(CO)c1ccccc1	mol13064	CN(CO)c1ccccc1
4.7	AttenGpKa training set	1	0	COc1cc([NH3+])ccc1C	COc1cc(N)ccc1C	mol23716	COc1cc(N)ccc1C
5.16	AttenGpKa training set	1	0	COc1ccc([NH3+])c(C)c1	COc1ccc(N)c(C)c1	mol23717	COc1ccc(N)c(C)c1
5.25	AttenGpKa training set	1	0	CCOc1ccc([NH3+])cc1	CCOc1ccc(N)cc1	mol1043	CCOc1ccc(N)cc1
1.046666667	AttenGpKa training set	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1
2.465	AttenGpKa training set	1	0	[NH3+]c1cccc([N+](=O)[O-])c1	Nc1cccc([N+](=O)[O-])c1	mol1082	Nc1cccc([N+](=O)[O-])c1
-0.1125	AttenGpKa training set	1	0	[NH3+]c1ccccc1[N+](=O)[O-]	Nc1ccccc1[N+](=O)[O-]	mol1081	Nc1ccccc1[N+](=O)[O-]
2.8	AttenGpKa training set	1	0	Nc1ccc([N+](=O)[O-])c[nH+]1,[NH3+]c1ccc([N+](=O)[O-])cn1	Nc1ccc([N+](=O)[O-])cn1	mol2520	Nc1ccc([N+](=O)[O-])cn1
2.42	AttenGpKa training set	1	0	Nc1[nH+]cccc1[N+](=O)[O-],[NH3+]c1ncccc1[N+](=O)[O-]	Nc1ncccc1[N+](=O)[O-]	mol1597	Nc1ncccc1[N+](=O)[O-]
4.05	AttenGpKa training set	1	0	CSc1cccc([NH3+])c1	CSc1cccc(N)c1	mol1079	CSc1cccc(N)c1
3.45	AttenGpKa training set	1	0	CSc1ccccc1[NH3+]	CSc1ccccc1N	mol1708	CSc1ccccc1N
4.4	AttenGpKa training set	1	0	CSc1ccc([NH3+])cc1	CSc1ccc(N)cc1	mol1080	CSc1ccc(N)cc1
5.46	AttenGpKa training set	1	0	COc1cc(O)ccc1[NH3+]	COc1cc(O)ccc1N,COc1cc([O-])ccc1[NH3+]	mol23719	COc1cc(O)ccc1N
3.043333333	AttenGpKa training set	1	0	Cc1ccc([NH3+])c(Cl)c1	Cc1ccc(N)c(Cl)c1	mol23721	Cc1ccc(N)c(Cl)c1
3.61	AttenGpKa training set	1	0	Cc1c([NH3+])cccc1Cl	Cc1c(N)cccc1Cl	mol1756	Cc1c(N)cccc1Cl
4.25	AttenGpKa training set	1	0	C[NH2+]c1ccc(Cl)cc1	CNc1ccc(Cl)cc1	mol1000	CNc1ccc(Cl)cc1
3.34	AttenGpKa training set	1	0	Cc1ccc(Cl)cc1[NH3+]	Cc1ccc(Cl)cc1N	mol1757	Cc1ccc(Cl)cc1N
3.85	AttenGpKa training set	1	0	Cc1cc(Cl)ccc1[NH3+]	Cc1cc(Cl)ccc1N	mol1652	Cc1cc(Cl)ccc1N
3.77	AttenGpKa training set	1	0	C[NH2+]c1cccc(Cl)c1	CNc1cccc(Cl)c1	mol23722	CNc1cccc(Cl)c1
3.77	AttenGpKa training set	1	0	[NH3+]c1cc(Cl)ccc1O	Nc1cc(Cl)ccc1O,[NH3+]c1cc(Cl)ccc1[O-]	mol23723	Nc1cc(Cl)ccc1O
9.51	AttenGpKa training set	0	-1	Nc1cc(Cl)ccc1O,[NH3+]c1cc(Cl)ccc1[O-]	Nc1cc(Cl)ccc1[O-]	mol23723	Nc1cc(Cl)ccc1O
3.96	AttenGpKa training set	1	0	[NH3+]c1cccc2ccccc12	Nc1cccc2ccccc12	mol1190	Nc1cccc2ccccc12
3.66	AttenGpKa training set	1	0	[NH3+]c1ccc(F)c(Cl)c1	Nc1ccc(F)c(Cl)c1	mol1650	Nc1ccc(F)c(Cl)c1
2.97	AttenGpKa training set	1	0	C[NH+](C)c1cccc(C#N)c1	CN(C)c1cccc(C#N)c1	mol2064	CN(C)c1cccc(C#N)c1
1.78	AttenGpKa training set	1	0	C[NH+](C)c1ccc(C#N)cc1	CN(C)c1ccc(C#N)cc1	mol3333	CN(C)c1ccc(C#N)cc1
5.12	AttenGpKa training set	1	0	C/C=C/C[NH2+]c1ccccc1	C/C=C/CNc1ccccc1	mol23727	C/C=C/CNc1ccccc1
0.1	AttenGpKa training set	1	0	N#Cc1ccc([NH2+]CO)cc1	N#Cc1ccc(NCO)cc1	mol23728	N#Cc1ccc(NCO)cc1
0.235	AttenGpKa training set	1	0	C[NH+](C)c1ccc(C=O)cc1	CN(C)c1ccc(C=O)cc1	mol2404	CN(C)c1ccc(C=O)cc1
2.1	AttenGpKa training set	1	0	CCC(=O)c1ccc([NH3+])cc1	CCC(=O)c1ccc(N)cc1	mol23729	CCC(=O)c1ccc(N)cc1
1.48	AttenGpKa training set	1	0	CCC(=[OH+])Nc1ccccc1	CCC(=O)Nc1ccccc1	mol23730	CCC(=O)Nc1ccccc1
4.66	AttenGpKa training set	1	0	CC(C)(C)c1cccc([NH3+])c1	CC(C)(C)c1cccc(N)c1	mol991	CC(C)(C)c1cccc(N)c1
5.24	AttenGpKa training set	1	0	CC[C@@H](C)[NH2+]c1ccccc1	CC[C@@H](C)Nc1ccccc1	mol14191	CCC(C)Nc1ccccc1
4.3	AttenGpKa training set	1	0	Cc1cc(C)c(C)c([NH3+])c1C	Cc1cc(C)c(C)c(N)c1C	mol3376	Cc1cc(C)c(C)c(N)c1C
6.13	AttenGpKa training set	1	0	Cc1ccc(C)c([NH+](C)C)c1	Cc1ccc(C)c(N(C)C)c1	mol23732	Cc1ccc(C)c(N(C)C)c1
4.95	AttenGpKa training set	1	0	CC(C)(C)c1ccc([NH3+])cc1	CC(C)(C)c1ccc(N)cc1	mol992	CC(C)(C)c1ccc(N)cc1
3.78	AttenGpKa training set	1	0	CC(C)(C)c1ccccc1[NH3+]	CC(C)(C)c1ccccc1N	mol990	CC(C)(C)c1ccccc1N
4.26	AttenGpKa training set	1	0	CCCCc1ccccc1[NH3+]	CCCCc1ccccc1N	mol989	CCCCc1ccccc1N
5.98	AttenGpKa training set	1	0	Cc1cccc(C)c1[NH+](C)C	Cc1cccc(C)c1N(C)C	mol1089	Cc1cccc(C)c1N(C)C
3.87	AttenGpKa training set	1	0	CCc1cccc(CC)c1[NH3+]	CCc1cccc(CC)c1N	mol23733	CCc1cccc(CC)c1N
5.64	AttenGpKa training set	1	0	CCC[NH+](C)c1ccccc1	CCCN(C)c1ccccc1	mol2412	CCCN(C)c1ccccc1
5.54	AttenGpKa training set	1	0	Cc1cc(C)cc([NH+](C)C)c1	Cc1cc(C)cc(N(C)C)c1	mol23734	Cc1cc(C)cc(N(C)C)c1
6.28	AttenGpKa training set	1	0	Cc1cccc([NH+](C)C)c1C	Cc1cccc(N(C)C)c1C	mol23735	Cc1cccc(N(C)C)c1C
6.72	AttenGpKa training set	1	0	CC[NH+](CC)c1ccccc1	CCN(CC)c1ccccc1	mol2068	CCN(CC)c1ccccc1
6.19	AttenGpKa training set	1	0	CC(C)C[NH2+]c1ccccc1	CC(C)CNc1ccccc1	mol1057	CC(C)CNc1ccccc1
3.34	AttenGpKa training set	1	0	[NH3+]c1ccccc1NC(=O)O	[NH3+]c1ccccc1NC(=O)[O-],Nc1ccccc1NC(=O)O	mol23738	Nc1ccccc1NC(=O)O
4.26	AttenGpKa training set	0	-1	[NH3+]c1ccc(NC(=O)[O-])cc1,Nc1ccc(NC(=O)O)cc1	Nc1ccc(NC(=O)[O-])cc1	mol23739	Nc1ccc(NC(=O)O)cc1
2.16	AttenGpKa training set	1	0	COC(=O)c1ccccc1[NH3+]	COC(=O)c1ccccc1N	mol1064	COC(=O)c1ccccc1N
3.56	AttenGpKa training set	1	0	COC(=O)c1cccc([NH3+])c1	COC(=O)c1cccc(N)c1	mol1065	COC(=O)c1cccc(N)c1
2.465	AttenGpKa training set	1	0	COC(=O)c1ccc([NH3+])cc1	COC(=O)c1ccc(N)cc1	mol1066	COC(=O)c1ccc(N)cc1
5.2	AttenGpKa training set	0	-1	Nc1ccc(CC(=O)O)cc1,[NH3+]c1ccc(CC(=O)[O-])cc1	Nc1ccc(CC(=O)[O-])cc1	mol1746	Nc1ccc(CC(=O)O)cc1
3.49	AttenGpKa training set	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
4.6	AttenGpKa training set	1	0	OCCC[NH2+]c1ccccc1	OCCCNc1ccccc1	mol14238	OCCCNc1ccccc1
4.74	AttenGpKa training set	1	0	COc1cccc([NH+](C)C)c1	COc1cccc(N(C)C)c1	mol23743	COc1cccc(N(C)C)c1
3.73	AttenGpKa training set	1	0	Cc1ccc([NH+](C)CO)cc1	Cc1ccc(N(C)CO)cc1	mol14240	Cc1ccc(N(C)CO)cc1
5.85	AttenGpKa training set	1	0	COc1ccc([NH+](C)C)cc1	COc1ccc(N(C)C)cc1	mol1071	COc1ccc(N(C)C)cc1
2.15	AttenGpKa training set	2	1	C[N+](C)(C)c1ccc([NH3+])cc1	C[N+](C)(C)c1ccc(N)cc1	mol1103	C[N+](C)(C)c1ccc(N)cc1
1.98	AttenGpKa training set	2	1	C[N+](C)(C)c1cccc([NH3+])c1	C[N+](C)(C)c1cccc(N)c1	mol1101	C[N+](C)(C)c1cccc(N)c1
2.31	AttenGpKa training set	1	0	Cc1ccc([N+](=O)[O-])cc1[NH3+]	Cc1ccc([N+](=O)[O-])cc1N	mol1702	Cc1ccc([N+](=O)[O-])cc1N
-0.492	AttenGpKa training set	1	0	C[NH2+]c1ccccc1[N+](=O)[O-]	CNc1ccccc1[N+](=O)[O-]	mol2218	CNc1ccccc1[N+](=O)[O-]
0.33	AttenGpKa training set	1	0	Cc1ccc([NH3+])c([N+](=O)[O-])c1	Cc1ccc(N)c([N+](=O)[O-])c1	mol2539	Cc1ccc(N)c([N+](=O)[O-])c1
-0.69	AttenGpKa training set	1	0	Cc1cccc([N+](=O)[O-])c1[NH3+]	Cc1cccc([N+](=O)[O-])c1N	mol2541	Cc1cccc([N+](=O)[O-])c1N
1.57	AttenGpKa training set	1	0	Cc1cc([NH3+])ccc1[N+](=O)[O-]	Cc1cc(N)ccc1[N+](=O)[O-]	mol2082	Cc1cc(N)ccc1[N+](=O)[O-]
0.605	AttenGpKa training set	1	0	C[NH2+]c1ccc([N+](=O)[O-])cc1	CNc1ccc([N+](=O)[O-])cc1	mol1701	CNc1ccc([N+](=O)[O-])cc1
2.93	AttenGpKa training set	1	0	Cc1ccc([NH3+])cc1[N+](=O)[O-]	Cc1ccc(N)cc1[N+](=O)[O-]	mol1076	Cc1ccc(N)cc1[N+](=O)[O-]
1.04	AttenGpKa training set	1	0	Cc1cc([N+](=O)[O-])ccc1[NH3+]	Cc1cc([N+](=O)[O-])ccc1N	mol2411	Cc1cc([N+](=O)[O-])ccc1N
3.82	AttenGpKa training set	1	0	COc1cc([NH3+])cc(OC)c1	COc1cc(N)cc(OC)c1	mol2399	COc1cc(N)cc(OC)c1
3.72	AttenGpKa training set	1	0	COc1ccc([NH2+]CO)cc1	COc1ccc(NCO)cc1	mol14206	COc1ccc(NCO)cc1
3.725	AttenGpKa training set	1	0	COc1ccc(OC)c([NH3+])c1	COc1ccc(OC)c(N)c1	mol1673	COc1ccc(OC)c(N)c1
5.275	AttenGpKa training set	1	0	COc1ccc([NH3+])c(OC)c1	COc1ccc(N)c(OC)c1	mol23746	COc1ccc(N)c(OC)c1
4.2	AttenGpKa training set	1	0	[NH3+]c1cccc(OCCO)c1	Nc1cccc(OCCO)c1	mol23747	Nc1cccc(OCCO)c1
5.36	AttenGpKa training set	1	0	[NH3+]c1ccc(OCCO)cc1	Nc1ccc(OCCO)cc1	mol23748	Nc1ccc(OCCO)cc1
4.49	AttenGpKa training set	1	0	[NH3+]c1ccccc1OCCO	Nc1ccccc1OCCO	mol23749	Nc1ccccc1OCCO
5.01	AttenGpKa training set	1	0	COc1ccc([NH3+])cc1OC	COc1ccc(N)cc1OC	mol23750	COc1ccc(N)cc1OC
-0.61	AttenGpKa training set	1	0	[NH3+]c1cc(O)ccc1[N+](=O)[O-]	[NH3+]c1cc([O-])ccc1[N+](=O)[O-],Nc1cc(O)ccc1[N+](=O)[O-]	mol6050	Nc1cc(O)ccc1[N+](=O)[O-]
8.25	AttenGpKa training set	0	-1	[NH3+]c1ccc([N+](=O)[O-])cc1[O-],Nc1ccc([N+](=O)[O-])cc1O	Nc1ccc([N+](=O)[O-])cc1[O-]	mol23752	Nc1ccc([N+](=O)[O-])cc1O
1.06	AttenGpKa training set	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1O	[NH3+]c1ccc([N+](=O)[O-])cc1[O-],Nc1ccc([N+](=O)[O-])cc1O	mol23752	Nc1ccc([N+](=O)[O-])cc1O
7.14	AttenGpKa training set	0	-1	Nc1cccc([N+](=O)[O-])c1O,[NH3+]c1cccc([N+](=O)[O-])c1[O-]	Nc1cccc([N+](=O)[O-])c1[O-]	mol23753	Nc1cccc([N+](=O)[O-])c1O
2.62	AttenGpKa training set	1	0	[NH3+]c1cccc([N+](=O)[O-])c1O	Nc1cccc([N+](=O)[O-])c1O,[NH3+]c1cccc([N+](=O)[O-])c1[O-]	mol23753	Nc1cccc([N+](=O)[O-])c1O
0.68	AttenGpKa training set	1	0	[NH3+]c1ccc([N+](=O)[O-])c(O)c1	[NH3+]c1ccc([N+](=O)[O-])c([O-])c1,Nc1ccc([N+](=O)[O-])c(O)c1	mol23754	Nc1ccc([N+](=O)[O-])c(O)c1
9.04	AttenGpKa training set	0	-1	[NH3+]c1ccc([O-])cc1[N+](=O)[O-],Nc1ccc(O)cc1[N+](=O)[O-]	Nc1ccc([O-])cc1[N+](=O)[O-]	mol6048	Nc1ccc(O)cc1[N+](=O)[O-]
1.2	AttenGpKa training set	1	0	[NH3+]c1ccc(O)cc1[N+](=O)[O-]	[NH3+]c1ccc([O-])cc1[N+](=O)[O-],Nc1ccc(O)cc1[N+](=O)[O-]	mol6048	Nc1ccc(O)cc1[N+](=O)[O-]
-0.53	AttenGpKa training set	1	0	[NH3+]c1c(O)cccc1[N+](=O)[O-]	Nc1c(O)cccc1[N+](=O)[O-],[NH3+]c1c([O-])cccc1[N+](=O)[O-]	mol23755	Nc1c(O)cccc1[N+](=O)[O-]
8.0	AttenGpKa training set	0	-1	[NH3+]c1cccc([O-])c1[N+](=O)[O-],Nc1cccc(O)c1[N+](=O)[O-]	Nc1cccc([O-])c1[N+](=O)[O-]	mol23756	Nc1cccc(O)c1[N+](=O)[O-]
-0.58	AttenGpKa training set	1	0	[NH3+]c1cccc(O)c1[N+](=O)[O-]	[NH3+]c1cccc([O-])c1[N+](=O)[O-],Nc1cccc(O)c1[N+](=O)[O-]	mol23756	Nc1cccc(O)c1[N+](=O)[O-]
4.22	AttenGpKa training set	1	0	C[NH+](C)c1ccccc1Cl	CN(C)c1ccccc1Cl	mol23757	CN(C)c1ccccc1Cl
4.4	AttenGpKa training set	1	0	C[NH+](C)c1ccc(Cl)cc1	CN(C)c1ccc(Cl)cc1	mol998	CN(C)c1ccc(Cl)cc1
3.83	AttenGpKa training set	1	0	C[NH+](C)c1cccc(Cl)c1	CN(C)c1cccc(Cl)c1	mol997	CN(C)c1cccc(Cl)c1
3.74	AttenGpKa training set	1	0	CCc1cc(Cl)ccc1[NH3+]	CCc1cc(Cl)ccc1N	mol23758	CCc1cc(Cl)ccc1N
2.44	AttenGpKa training set	1	0	[NH3+]c1ccc(F)c([N+](=O)[O-])c1	Nc1ccc(F)c([N+](=O)[O-])c1	mol1679	Nc1ccc(F)c([N+](=O)[O-])c1
-0.44	AttenGpKa training set	1	0	[NH3+]c1ccc(F)cc1[N+](=O)[O-]	Nc1ccc(F)cc1[N+](=O)[O-]	mol1678	Nc1ccc(F)cc1[N+](=O)[O-]
-0.3	AttenGpKa training set	1	0	[NH3+]c1ccc([N+](=O)[O-])c(F)c1	Nc1ccc([N+](=O)[O-])c(F)c1	mol14165	Nc1ccc([N+](=O)[O-])c(F)c1
3.473333333	AttenGpKa training set	1	0	COc1ccc(Cl)cc1[NH3+]	COc1ccc(Cl)cc1N	mol1651	COc1ccc(Cl)cc1N
3.1	AttenGpKa training set	1	0	COc1cc([NH3+])cc(Cl)c1	COc1cc(N)cc(Cl)c1	mol2063	COc1cc(N)cc(Cl)c1
2.22	AttenGpKa training set	1	0	OC[NH2+]c1ccc(Cl)cc1	OCNc1ccc(Cl)cc1	mol13080	OCNc1ccc(Cl)cc1
3.96	AttenGpKa training set	1	0	Cc1cc([NH3+])c2ccccc2c1	Cc1cc(N)c2ccccc2c1	mol2108	Cc1cc(N)c2ccccc2c1
3.7	AttenGpKa training set	1	0	C[NH2+]c1cccc2ccccc12	CNc1cccc2ccccc12	mol1222	CNc1cccc2ccccc12
4.37	AttenGpKa training set	1	0	Cc1ccc([NH3+])c2ccccc12	Cc1ccc(N)c2ccccc12	mol6282	Cc1ccc(N)c2ccccc12
4.31	AttenGpKa training set	1	0	Cc1cc([NH3+])cc2ccccc12	Cc1cc(N)cc2ccccc12	mol6283	Cc1cc(N)cc2ccccc12
4.21	AttenGpKa training set	1	0	Nc1cccc2c([NH3+])cccc12	Nc1cccc2c(N)cccc12	mol3539	Nc1cccc2c(N)cccc12
4.66	AttenGpKa training set	1	0	Nc1ccc2ccc([NH3+])cc2c1	Nc1ccc2ccc(N)cc2c1	mol3540	Nc1ccc2ccc(N)cc2c1
4.61	AttenGpKa training set	1	0	Nc1cccc2cccc([NH3+])c12	Nc1cccc2cccc(N)c12	mol6301	Nc1cccc2cccc(N)c12
4.07	AttenGpKa training set	1	0	[NH3+]c1ccc2c(O)cccc2c1	[NH3+]c1ccc2c([O-])cccc2c1,Nc1ccc2c(O)cccc2c1	mol3531	Nc1ccc2c(O)cccc2c1
3.97	AttenGpKa training set	1	0	[NH3+]c1cccc2cc(O)ccc12	Nc1cccc2cc(O)ccc12,[NH3+]c1cccc2cc([O-])ccc12	mol3529	Nc1cccc2cc(O)ccc12
4.2	AttenGpKa training set	1	0	[NH3+]c1cccc2ccc(O)cc12	Nc1cccc2ccc(O)cc12,[NH3+]c1cccc2ccc([O-])cc12	mol3530	Nc1cccc2ccc(O)cc12
3.903333333	AttenGpKa training set	1	0	[NH3+]c1cccc2c(O)cccc12	[NH3+]c1cccc2c([O-])cccc12,Nc1cccc2c(O)cccc12	mol3528	Nc1cccc2c(O)cccc12
10.0	AttenGpKa training set	0	-1	[NH3+]c1cccc2c([O-])cccc12,Nc1cccc2c(O)cccc12	Nc1cccc2c([O-])cccc12	mol3528	Nc1cccc2c(O)cccc12
9.6	AttenGpKa training set	0	-1	Nc1ccc2ccc(O)cc2c1,[NH3+]c1ccc2ccc([O-])cc2c1	Nc1ccc2ccc([O-])cc2c1	mol3532	Nc1ccc2ccc(O)cc2c1
3.925	AttenGpKa training set	1	0	[NH3+]c1ccc2ccc(O)cc2c1	Nc1ccc2ccc(O)cc2c1,[NH3+]c1ccc2ccc([O-])cc2c1	mol3532	Nc1ccc2ccc(O)cc2c1
3.3	AttenGpKa training set	1	0	[NH3+]c1cc(O)cc2ccccc12	[NH3+]c1cc([O-])cc2ccccc12,Nc1cc(O)cc2ccccc12	mol3527	Nc1cc(O)cc2ccccc12
2.0	AttenGpKa training set	1	0	[NH3+]c1ccc(Cl)cc1Cl	Nc1ccc(Cl)cc1Cl	mol2067	Nc1ccc(Cl)cc1Cl
2.906666667	AttenGpKa training set	1	0	[NH3+]c1ccc(Cl)c(Cl)c1	Nc1ccc(Cl)c(Cl)c1	mol2537	Nc1ccc(Cl)c(Cl)c1
0.257666667	AttenGpKa training set	1	0	[NH3+]c1c(Cl)cccc1Cl	Nc1c(Cl)cccc1Cl	mol1666	Nc1c(Cl)cccc1Cl
1.52	AttenGpKa training set	1	0	[NH3+]c1cc(Cl)ccc1Cl	Nc1cc(Cl)ccc1Cl	mol1022	Nc1cc(Cl)ccc1Cl
2.206666667	AttenGpKa training set	1	0	[NH3+]c1cc(Cl)cc(Cl)c1	Nc1cc(Cl)cc(Cl)c1	mol1667	Nc1cc(Cl)cc(Cl)c1
1.8	AttenGpKa training set	1	0	[NH3+]c1cccc(Cl)c1Cl	Nc1cccc(Cl)c1Cl	mol2536	Nc1cccc(Cl)c1Cl
2.295	AttenGpKa training set	1	0	[NH3+]c1ccccc1C(F)(F)F	Nc1ccccc1C(F)(F)F	mol23763	Nc1ccccc1C(F)(F)F
2.746666667	AttenGpKa training set	1	0	[NH3+]c1ccc(C(F)(F)F)cc1	Nc1ccc(C(F)(F)F)cc1	mol1092	Nc1ccc(C(F)(F)F)cc1
3.345	AttenGpKa training set	1	0	[NH3+]c1cccc(C(F)(F)F)c1	Nc1cccc(C(F)(F)F)c1	mol1091	Nc1cccc(C(F)(F)F)c1
5.3	AttenGpKa training set	1	0	c1ccc([NH2+]C2CCCC2)cc1	c1ccc(NC2CCCC2)cc1	mol2395	c1ccc(NC2CCCC2)cc1
5.1	AttenGpKa training set	1	0	[NH3+]c1ccc(C2CCCC2)cc1	Nc1ccc(C2CCCC2)cc1	mol1661	Nc1ccc(C2CCCC2)cc1
5.2	AttenGpKa training set	1	0	c1ccc([NH+]2CCCCC2)cc1	c1ccc(N2CCCCC2)cc1	mol23764	c1ccc(N2CCCCC2)cc1
3.2	AttenGpKa training set	1	0	c1ccc([NH+]2CCOCC2)cc1	c1ccc(N2CCOCC2)cc1	mol23767	c1ccc(N2CCOCC2)cc1
5.2	AttenGpKa training set	1	0	CC[C@@H](C)[NH+](C)c1ccccc1	CC[C@@H](C)N(C)c1ccccc1	mol3331	CCC(C)N(C)c1ccccc1
7.005	AttenGpKa training set	1	0	CC[NH+](CC)c1ccc(C)cc1	CCN(CC)c1ccc(C)cc1	mol1026	CCN(CC)c1ccc(C)cc1
6.555	AttenGpKa training set	1	0	CCC(C)(C)[NH2+]c1ccccc1	CCC(C)(C)Nc1ccccc1	mol1083	CCC(C)(C)Nc1ccccc1
6.49	AttenGpKa training set	1	0	Cc1ccccc1[NH2+]C(C)(C)C	Cc1ccccc1NC(C)(C)C	mol2061	Cc1ccccc1NC(C)(C)C
6.34	AttenGpKa training set	1	0	CCC[NH+](CC)c1ccccc1	CCCN(CC)c1ccccc1	mol2080	CCCN(CC)c1ccccc1
4.17	AttenGpKa training set	1	0	CC(C)(C)C[NH2+]c1ccccc1	CC(C)(C)CNc1ccccc1	mol1911	CC(C)(C)CNc1ccccc1
6.72	AttenGpKa training set	1	0	CC[NH+](CC)c1cccc(C)c1	CCN(CC)c1cccc(C)c1	mol2398	CCN(CC)c1cccc(C)c1
7.413333333	AttenGpKa training set	1	0	C[NH+](c1ccccc1)C(C)(C)C	CN(c1ccccc1)C(C)(C)C	mol993	CN(c1ccccc1)C(C)(C)C
7.3	AttenGpKa training set	1	0	Cc1ccc([NH2+]C(C)(C)C)cc1	Cc1ccc(NC(C)(C)C)cc1	mol12637	Cc1ccc(NC(C)(C)C)cc1
6.32	AttenGpKa training set	1	0	CN(C)c1ccc([NH+](C)C)cc1	CN(C)c1ccc(N(C)C)cc1	mol12565	CN(C)c1ccc(N(C)C)cc1
2.335	AttenGpKa training set	2	1	C[NH+](C)c1ccc([NH+](C)C)cc1	CN(C)c1ccc([NH+](C)C)cc1	mol12565	CN(C)c1ccc(N(C)C)cc1
6.64	AttenGpKa training set	1	0	CN(C)c1ccccc1[NH+](C)C	CN(C)c1ccccc1N(C)C	mol23775	CN(C)c1ccccc1N(C)C
2.38	AttenGpKa training set	2	1	CC[NH+](CC)c1ccc([NH3+])cc1	CCN(CC)c1ccc([NH3+])cc1,CC[NH+](CC)c1ccc(N)cc1	mol6025	CCN(CC)c1ccc(N)cc1
8.0	AttenGpKa training set	1	0	CCN(CC)c1ccc([NH3+])cc1,CC[NH+](CC)c1ccc(N)cc1	CCN(CC)c1ccc(N)cc1	mol6025	CCN(CC)c1ccc(N)cc1
2.73	AttenGpKa training set	1	0	COC(=O)c1ccc([NH3+])cc1C	COC(=O)c1ccc(N)cc1C	mol1692	COC(=O)c1ccc(N)cc1C
2.23	AttenGpKa training set	1	0	CCOC(=O)c1ccccc1[NH3+]	CCOC(=O)c1ccccc1N	mol1044	CCOC(=O)c1ccccc1N
2.51	AttenGpKa training set	1	0	CCOC(=O)c1ccc([NH3+])cc1	CCOC(=O)c1ccc(N)cc1	mol2074	CCOC(=O)c1ccc(N)cc1
3.53	AttenGpKa training set	1	0	C[NH2+]c1ccccc1C(=O)OC	CNc1ccccc1C(=O)OC	mol1069	CNc1ccccc1C(=O)OC
4.36	AttenGpKa training set	1	0	C[Si](C)(C)c1ccc([NH3+])cc1	C[Si](C)(C)c1ccc(N)cc1	mol1100	C[Si](C)(C)c1ccc(N)cc1
4.64	AttenGpKa training set	1	0	C[Si](C)(C)c1cccc([NH3+])c1	C[Si](C)(C)c1cccc(N)c1	mol1099	C[Si](C)(C)c1cccc(N)c1
5.11	AttenGpKa training set	1	0	C[NH+](CCCO)c1ccccc1	CN(CCCO)c1ccccc1	mol23777	CN(CCCO)c1ccccc1
4.59	AttenGpKa training set	1	0	OCCCC[NH2+]c1ccccc1	OCCCCNc1ccccc1	mol23779	OCCCCNc1ccccc1
4.57	AttenGpKa training set	1	0	Cc1ccc([NH2+]CCCO)cc1	Cc1ccc(NCCCO)cc1	mol23781	Cc1ccc(NCCCO)cc1
2.33	AttenGpKa training set	1	0	CCc1ccc([N+](=O)[O-])cc1[NH3+]	CCc1ccc([N+](=O)[O-])cc1N	mol23782	CCc1ccc([N+](=O)[O-])cc1N
2.92	AttenGpKa training set	1	0	C[NH+](C)c1ccccc1[N+](=O)[O-]	CN(C)c1ccccc1[N+](=O)[O-]	mol23783	CN(C)c1ccccc1[N+](=O)[O-]
1.96	AttenGpKa training set	1	0	Cc1c([NH3+])ccc([N+](=O)[O-])c1C	Cc1c(N)ccc([N+](=O)[O-])c1C	mol2073	Cc1c(N)ccc([N+](=O)[O-])c1C
-0.49	AttenGpKa training set	1	0	C[NH2+]c1c(C)cccc1[N+](=O)[O-]	CNc1c(C)cccc1[N+](=O)[O-]	mol23784	CNc1c(C)cccc1[N+](=O)[O-]
0.645	AttenGpKa training set	1	0	C[NH+](C)c1ccc([N+](=O)[O-])cc1	CN(C)c1ccc([N+](=O)[O-])cc1	mol1035	CN(C)c1ccc([N+](=O)[O-])cc1
0.98	AttenGpKa training set	1	0	Cc1cc([N+](=O)[O-])cc(C)c1[NH3+]	Cc1cc([N+](=O)[O-])cc(C)c1N	mol1036	Cc1cc([N+](=O)[O-])cc(C)c1N
-0.8	AttenGpKa training set	1	0	CCc1cccc([N+](=O)[O-])c1[NH3+]	CCc1cccc([N+](=O)[O-])c1N	mol23786	CCc1cccc([N+](=O)[O-])c1N
2.57	AttenGpKa training set	1	0	C[NH+](C)c1cccc([N+](=O)[O-])c1	CN(C)c1cccc([N+](=O)[O-])c1	mol1034	CN(C)c1cccc([N+](=O)[O-])c1
2.59	AttenGpKa training set	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-]
4.59	AttenGpKa training set	1	0	COc1ccc([NH+](C)CO)cc1	COc1ccc(N(C)CO)cc1	mol12653	COc1ccc(N(C)CO)cc1
4.69	AttenGpKa training set	1	0	OCCC[NH2+]c1ccc(O)cc1	OCCCNc1ccc(O)cc1,[O-]c1ccc([NH2+]CCCO)cc1	mol23788	OCCCNc1ccc(O)cc1
2.49	AttenGpKa training set	1	0	COc1ccc([N+](=O)[O-])cc1[NH3+]	COc1ccc([N+](=O)[O-])cc1N	mol1693	COc1ccc([N+](=O)[O-])cc1N
0.77	AttenGpKa training set	1	0	COc1ccc([NH3+])c([N+](=O)[O-])c1	COc1ccc(N)c([N+](=O)[O-])c1	mol1694	COc1ccc(N)c([N+](=O)[O-])c1
-0.64	AttenGpKa training set	1	0	COc1cccc([NH3+])c1[N+](=O)[O-]	COc1cccc(N)c1[N+](=O)[O-]	mol23790	COc1cccc(N)c1[N+](=O)[O-]
-0.48	AttenGpKa training set	1	0	COc1cccc([N+](=O)[O-])c1[NH3+]	COc1cccc([N+](=O)[O-])c1N	mol23791	COc1cccc([N+](=O)[O-])c1N
3.36	AttenGpKa training set	1	0	COc1ccc([NH3+])cc1[N+](=O)[O-]	COc1ccc(N)cc1[N+](=O)[O-]	mol1695	COc1ccc(N)cc1[N+](=O)[O-]
2.11	AttenGpKa training set	1	0	COc1cc([NH3+])cc([N+](=O)[O-])c1	COc1cc(N)cc([N+](=O)[O-])c1	mol1072	COc1cc(N)cc([N+](=O)[O-])c1
-0.72	AttenGpKa training set	1	0	COc1ccc([N+](=O)[O-])c([NH3+])c1	COc1ccc([N+](=O)[O-])c(N)c1	mol1696	COc1ccc([N+](=O)[O-])c(N)c1
2.47	AttenGpKa training set	1	0	COc1c([NH3+])cccc1[N+](=O)[O-]	COc1c(N)cccc1[N+](=O)[O-]	mol23793	COc1c(N)cccc1[N+](=O)[O-]
-0.33	AttenGpKa training set	1	0	O=[N+]([O-])c1ccc([NH2+]CO)cc1	O=[N+]([O-])c1ccc(NCO)cc1	mol12627	O=[N+]([O-])c1ccc(NCO)cc1
2.26	AttenGpKa training set	1	0	N#Cc1cc([NH3+])c2ccccc2c1	N#Cc1cc(N)c2ccccc2c1	mol2106	N#Cc1cc(N)c2ccccc2c1
2.66	AttenGpKa training set	1	0	N#Cc1cccc2cc([NH3+])ccc12	N#Cc1cccc2cc(N)ccc12	mol23794	N#Cc1cccc2cc(N)ccc12
1.3	AttenGpKa training set	1	0	[OH+]=C(CCl)Nc1ccccc1	O=C(CCl)Nc1ccccc1	mol23795	O=C(CCl)Nc1ccccc1
2.36	AttenGpKa training set	1	0	[NH3+]c1ccc(C(=O)CCl)cc1	Nc1ccc(C(=O)CCl)cc1	mol23796	Nc1ccc(C(=O)CCl)cc1
5.61	AttenGpKa training set	1	0	[NH3+]c1ccc(O)cc1OCCO	Nc1ccc(O)cc1OCCO,[NH3+]c1ccc([O-])cc1OCCO	mol23797	Nc1ccc(O)cc1OCCO
4.27	AttenGpKa training set	1	0	[NH3+]c1ccc(-c2ccccc2)cc1	Nc1ccc(-c2ccccc2)cc1	mol1740	Nc1ccc(-c2ccccc2)cc1
4.58	AttenGpKa training set	1	0	[NH3+]c1ccc2c3c(cccc13)CC2	Nc1ccc2c3c(cccc13)CC2	mol1450	Nc1ccc2c3c(cccc13)CC2
4.5	AttenGpKa training set	1	0	[NH3+]c1cc2c3c(cccc3c1)CC2	Nc1cc2c3c(cccc3c1)CC2	mol2165	Nc1cc2c3c(cccc3c1)CC2
0.84	AttenGpKa training set	1	0	c1ccc([NH2+]c2ccccc2)cc1	c1ccc(Nc2ccccc2)cc1	mol1084	c1ccc(Nc2ccccc2)cc1
4.18	AttenGpKa training set	1	0	[NH3+]c1cccc(-c2ccccc2)c1	Nc1cccc(-c2ccccc2)c1	mol1175	Nc1cccc(-c2ccccc2)c1
3.78	AttenGpKa training set	1	0	[NH3+]c1ccccc1-c1ccccc1	Nc1ccccc1-c1ccccc1	mol1174	Nc1ccccc1-c1ccccc1
2.47	AttenGpKa training set	2	1	[NH3+]c1ccc(-c2cccc[nH+]2)cc1	Nc1ccc(-c2cccc[nH+]2)cc1,[NH3+]c1ccc(-c2ccccn2)cc1	mol3617	Nc1ccc(-c2ccccn2)cc1
5.7	AttenGpKa training set	1	0	Nc1ccc(-c2cccc[nH+]2)cc1,[NH3+]c1ccc(-c2ccccn2)cc1	Nc1ccc(-c2ccccn2)cc1	mol3617	Nc1ccc(-c2ccccn2)cc1
3.885	AttenGpKa training set	1	0	[NH3+]c1ccc(Br)cc1	Nc1ccc(Br)cc1	mol979	Nc1ccc(Br)cc1
3.52	AttenGpKa training set	1	0	[NH3+]c1cccc(Br)c1	Nc1cccc(Br)c1	mol978	Nc1cccc(Br)c1
2.565	AttenGpKa training set	1	0	[NH3+]c1ccccc1Br	Nc1ccccc1Br	mol977	Nc1ccccc1Br
1.48	AttenGpKa training set	1	0	CS(=O)(=O)c1ccc([NH3+])cc1	CS(=O)(=O)c1ccc(N)cc1	mol1078	CS(=O)(=O)c1ccc(N)cc1
2.68	AttenGpKa training set	1	0	CS(=O)(=O)c1cccc([NH3+])c1	CS(=O)(=O)c1cccc(N)c1	mol1077	CS(=O)(=O)c1cccc(N)c1
3.02	AttenGpKa training set	1	0	C[NH+](CO)c1ccc(Cl)cc1	CN(CO)c1ccc(Cl)cc1	mol14257	CN(CO)c1ccc(Cl)cc1
4.735	AttenGpKa training set	1	0	C[NH+](C)c1ccc2ccccc2c1	CN(C)c1ccc2ccccc2c1	mol2432	CN(C)c1ccc2ccccc2c1
3.79	AttenGpKa training set	1	0	C[NH+](C)c1cccc2ccccc12	CN(C)c1cccc2ccccc12	mol1219	CN(C)c1cccc2ccccc12
4.24	AttenGpKa training set	1	0	CC[NH2+]c1cccc2ccccc12	CCNc1cccc2ccccc12	mol1221	CCNc1cccc2ccccc12
4.42	AttenGpKa training set	1	0	Cc1cccc2c([NH3+])ccc(C)c12	Cc1cccc2c(N)ccc(C)c12	mol6277	Cc1cccc2c(N)ccc(C)c12
4.27	AttenGpKa training set	1	0	Cc1cccc2cc([NH3+])cc(C)c12	Cc1cccc2cc(N)cc(C)c12	mol6278	Cc1cccc2cc(N)cc(C)c12
-0.9	AttenGpKa training set	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1Cl	Nc1ccc([N+](=O)[O-])cc1Cl	mol1657	Nc1ccc([N+](=O)[O-])cc1Cl
2.1	AttenGpKa training set	1	0	[NH3+]c1ccc(Cl)c([N+](=O)[O-])c1	Nc1ccc(Cl)c([N+](=O)[O-])c1	mol1004	Nc1ccc(Cl)c([N+](=O)[O-])c1
-1.51	AttenGpKa training set	1	0	[NH3+]c1cc(Cl)ccc1[N+](=O)[O-]	Nc1cc(Cl)ccc1[N+](=O)[O-]	mol1005	Nc1cc(Cl)ccc1[N+](=O)[O-]
-0.97	AttenGpKa training set	1	0	[NH3+]c1ccc(Cl)cc1[N+](=O)[O-]	Nc1ccc(Cl)cc1[N+](=O)[O-]	mol1003	Nc1ccc(Cl)cc1[N+](=O)[O-]
-2.43	AttenGpKa training set	1	0	[NH3+]c1c(Cl)cccc1[N+](=O)[O-]	Nc1c(Cl)cccc1[N+](=O)[O-]	mol6011	Nc1c(Cl)cccc1[N+](=O)[O-]
1.0	AttenGpKa training set	1	0	NS(=O)(=O)c1ccccc1[NH3+],Nc1ccccc1S([NH3+])(=O)=O	Nc1ccccc1S(N)(=O)=O	mol3374	Nc1ccccc1S(N)(=O)=O
9.91	AttenGpKa training set	0	-1	Nc1cccc(S(N)(=O)=O)c1	[NH-]S(=O)(=O)c1cccc(N)c1	mol1088	Nc1cccc(S(N)(=O)=O)c1
2.83	AttenGpKa training set	1	0	NS(=O)(=O)c1cccc([NH3+])c1,Nc1cccc(S([NH3+])(=O)=O)c1	Nc1cccc(S(N)(=O)=O)c1	mol1088	Nc1cccc(S(N)(=O)=O)c1
3.74	AttenGpKa training set	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
2.4	AttenGpKa training set	0	-1	[NH3+]c1ccccc1S(=O)(=O)[O-],Nc1ccccc1S(=O)(=O)O	Nc1ccccc1S(=O)(=O)[O-]	mol5315	Nc1ccccc1S(=O)(=O)O
3.166666667	AttenGpKa training set	0	-1	Nc1ccc(S(=O)(=O)O)cc1,[NH3+]c1ccc(S(=O)(=O)[O-])cc1	Nc1ccc(S(=O)(=O)[O-])cc1	mol5317	Nc1ccc(S(=O)(=O)O)cc1
4.19	AttenGpKa training set	1	0	COc1ccc2ccc([NH3+])cc2c1	COc1ccc2ccc(N)cc2c1	mol2107	COc1ccc2ccc(N)cc2c1
3.9	AttenGpKa training set	1	0	COc1ccc2c([NH3+])cccc2c1	COc1ccc2c(N)cccc2c1	mol1199	COc1ccc2c(N)cccc2c1
4.64	AttenGpKa training set	1	0	COc1ccc2cc([NH3+])ccc2c1	COc1ccc2cc(N)ccc2c1	mol1202	COc1ccc2cc(N)ccc2c1
4.05	AttenGpKa training set	1	0	COc1cc([NH3+])cc2ccccc12	COc1cc(N)cc2ccccc12	mol1201	COc1cc(N)cc2ccccc12
3.26	AttenGpKa training set	1	0	COc1cc([NH3+])c2ccccc2c1	COc1cc(N)c2ccccc2c1	mol1198	COc1cc(N)c2ccccc2c1
4.07	AttenGpKa training set	1	0	COc1ccc2cccc([NH3+])c2c1	COc1ccc2cccc(N)c2c1	mol1200	COc1ccc2cccc(N)c2c1
4.98	AttenGpKa training set	1	0	[NH3+]c1ccc([C@]23CCC[C@H]2C3)cc1	Nc1ccc([C@]23CCC[C@H]2C3)cc1	mol5994	Nc1ccc(C23CCCC2C3)cc1
5.07	AttenGpKa training set	1	0	Cc1ccccc1[NH2+]C1CCCC1	Cc1ccccc1NC1CCCC1	mol1012	Cc1ccccc1NC1CCCC1
6.71	AttenGpKa training set	1	0	C[NH+](c1ccccc1)C1CCCC1	CN(c1ccccc1)C1CCCC1	mol1011	CN(c1ccccc1)C1CCCC1
5.6	AttenGpKa training set	1	0	c1ccc([NH2+]C2CCCCC2)cc1	c1ccc(NC2CCCCC2)cc1	mol1010	c1ccc(NC2CCCCC2)cc1
2.66	AttenGpKa training set	1	0	[NH3+]c1cc(Cl)cc2ccccc12	Nc1cc(Cl)cc2ccccc12	mol1192	Nc1cc(Cl)cc2ccccc12
3.34	AttenGpKa training set	1	0	[NH3+]c1cccc2c(Cl)cccc12	Nc1cccc2c(Cl)cccc12	mol2105	Nc1cccc2c(Cl)cccc12
3.71	AttenGpKa training set	1	0	[NH3+]c1ccc2ccc(Cl)cc2c1	Nc1ccc2ccc(Cl)cc2c1	mol1196	Nc1ccc2ccc(Cl)cc2c1
3.38	AttenGpKa training set	1	0	[NH3+]c1cc(Cl)c2ccccc2c1	Nc1cc(Cl)c2ccccc2c1	mol1195	Nc1cc(Cl)c2ccccc2c1
3.48	AttenGpKa training set	1	0	[NH3+]c1cccc2ccc(Cl)cc12	Nc1cccc2ccc(Cl)cc12	mol1194	Nc1cccc2ccc(Cl)cc12
3.48	AttenGpKa training set	1	0	[NH3+]c1cccc2cc(Cl)ccc12	Nc1cccc2cc(Cl)ccc12	mol1193	Nc1cccc2cc(Cl)ccc12
3.83	AttenGpKa training set	1	0	[NH3+]c1ccc(OC(F)(F)F)cc1	Nc1ccc(OC(F)(F)F)cc1	mol1726	Nc1ccc(OC(F)(F)F)cc1
3.25	AttenGpKa training set	1	0	[NH3+]c1cccc(OC(F)(F)F)c1	Nc1cccc(OC(F)(F)F)c1	mol1724	Nc1cccc(OC(F)(F)F)c1
2.44	AttenGpKa training set	1	0	[NH3+]c1ccccc1OC(F)(F)F	Nc1ccccc1OC(F)(F)F	mol1725	Nc1ccccc1OC(F)(F)F
10.46	AttenGpKa training set	0	-1	CC(=O)CC(=O)Nc1ccccc1	CC(=O)[CH-]C(=O)Nc1ccccc1,[CH2-]C(=O)CC(=O)Nc1ccccc1,CC(=O)CC(=O)[N-]c1ccccc1	mol11356	CC(=O)CC(=O)Nc1ccccc1
1.3	AttenGpKa training set	1	0	CC(=O)c1ccc(NC(C)=[OH+])cc1,CC(=O)Nc1ccc(C(C)=[OH+])cc1	CC(=O)Nc1ccc(C(C)=O)cc1	mol23805	CC(=O)Nc1ccc(C(C)=O)cc1
8.02	AttenGpKa training set	1	0	CCCC[NH+](CC)c1ccccc1	CCCCN(CC)c1ccccc1	mol23811	CCCCN(CC)c1ccccc1
5.59	AttenGpKa training set	1	0	CCC[NH+](CCC)c1ccccc1	CCCN(CCC)c1ccccc1	mol1040	CCCN(CCC)c1ccccc1
7.92	AttenGpKa training set	1	0	CC(C)[NH+](c1ccccc1)C(C)C	CC(C)N(c1ccccc1)C(C)C	mol1027	CC(C)N(c1ccccc1)C(C)C
8.02	AttenGpKa training set	1	0	CC[NH+](c1ccccc1)C(C)(C)C	CCN(c1ccccc1)C(C)(C)C	mol2392	CCN(c1ccccc1)C(C)(C)C
6.34	AttenGpKa training set	1	0	CCC(C)(CC)[NH2+]c1ccccc1	CCC(C)(CC)Nc1ccccc1	mol2079	CCC(C)(CC)Nc1ccccc1
5.33	AttenGpKa training set	1	0	CCCCCC[NH2+]c1ccccc1	CCCCCCNc1ccccc1	mol1053	CCCCCCNc1ccccc1
4.41	AttenGpKa training set	1	0	CC(C)c1cccc(C(C)C)c1[NH3+]	CC(C)c1cccc(C(C)C)c1N	mol23817	CC(C)c1cccc(C(C)C)c1N
3.04	AttenGpKa training set	1	0	C[NH+](C)c1ccc(SC#N)cc1	CN(C)c1ccc(SC#N)cc1	mol12580	CN(C)c1ccc(SC#N)cc1
2.38	AttenGpKa training set	2	1	CC[NH+](CC)c1ccc([NH3+])c(C)c1	CC[NH+](CC)c1ccc(N)c(C)c1,CCN(CC)c1ccc([NH3+])c(C)c1	mol6026	CCN(CC)c1ccc(N)c(C)c1
8.11	AttenGpKa training set	1	0	CC[NH+](CC)c1ccc(N)c(C)c1,CCN(CC)c1ccc([NH3+])c(C)c1	CCN(CC)c1ccc(N)c(C)c1	mol6026	CCN(CC)c1ccc(N)c(C)c1
3.86	AttenGpKa training set	1	0	COC(=O)c1cccc([NH+](C)C)c1	COC(=O)c1cccc(N(C)C)c1	mol1068	COC(=O)c1cccc(N(C)C)c1
2.487	AttenGpKa training set	1	0	CCCOC(=O)c1ccc([NH3+])cc1	CCCOC(=O)c1ccc(N)cc1	mol1085	CCCOC(=O)c1ccc(N)cc1
3.78	AttenGpKa training set	1	0	COC(=O)c1ccccc1[NH+](C)C	COC(=O)c1ccccc1N(C)C	mol1067	COC(=O)c1ccccc1N(C)C
2.08	AttenGpKa training set	1	0	CCOC(=O)C[NH2+]c1ccccc1	CCOC(=O)CNc1ccccc1	mol5455	CCOC(=O)CNc1ccccc1
4.64	AttenGpKa training set	1	0	Cc1ccc([NH2+]CCCCO)cc1	Cc1ccc(NCCCCO)cc1	mol23821	Cc1ccc(NCCCCO)cc1
4.53	AttenGpKa training set	1	0	OCCCCC[NH2+]c1ccccc1	OCCCCCNc1ccccc1	mol23823	OCCCCCNc1ccccc1
6.29	AttenGpKa training set	1	0	CC[NH+](CC)c1cccc(OC)c1	CCN(CC)c1cccc(OC)c1	mol23825	CCN(CC)c1cccc(OC)c1
7.22	AttenGpKa training set	1	0	CC[NH+](CC)c1ccc(OC)cc1	CCN(CC)c1ccc(OC)cc1	mol23826	CCN(CC)c1ccc(OC)cc1
2.27	AttenGpKa training set	2	1	C[NH+](C)c1cccc([N+](C)(C)C)c1	CN(C)c1cccc([N+](C)(C)C)c1	mol1104	CN(C)c1cccc([N+](C)(C)C)c1
2.34	AttenGpKa training set	2	1	C[NH+](C)c1ccc([N+](C)(C)C)cc1	CN(C)c1ccc([N+](C)(C)C)cc1	mol1105	CN(C)c1ccc([N+](C)(C)C)cc1
-2.85	AttenGpKa training set	1	0	CC(=O)c1ccc([NH3+])c([N+](=O)[O-])c1	CC(=O)c1ccc(N)c([N+](=O)[O-])c1	mol5973	CC(=O)c1ccc(N)c([N+](=O)[O-])c1
2.38	AttenGpKa training set	1	0	CC(C)c1ccc([N+](=O)[O-])cc1[NH3+]	CC(C)c1ccc([N+](=O)[O-])cc1N	mol23828	CC(C)c1ccc([N+](=O)[O-])cc1N
4.54	AttenGpKa training set	1	0	[NH3+]c1ccc2c(c1)Cc1ccccc1-2	Nc1ccc2c(c1)Cc1ccccc1-2	mol1177	Nc1ccc2c(c1)Cc1ccccc1-2
4.115	AttenGpKa training set	1	0	OCC[NH+](CCO)c1ccccc1	OCCN(CCO)c1ccccc1	mol5995	OCCN(CCO)c1ccccc1
3.94	AttenGpKa training set	1	0	CCOc1ccc(OCC)c([NH3+])c1	CCOc1ccc(OCC)c(N)c1	mol1670	CCOc1ccc(OCC)c(N)c1
2.23	AttenGpKa training set	1	0	C[NH2+]c1c(OC)cccc1[N+](=O)[O-]	CNc1c(OC)cccc1[N+](=O)[O-]	mol23832	CNc1c(OC)cccc1[N+](=O)[O-]
0.32	AttenGpKa training set	1	0	CCOc1ccc([NH3+])c([N+](=O)[O-])c1	CCOc1ccc(N)c([N+](=O)[O-])c1	mol23833	CCOc1ccc(N)c([N+](=O)[O-])c1
0.16	AttenGpKa training set	1	0	[NH3+]c1c(F)c(F)c(F)c(F)c1F	Nc1c(F)c(F)c(F)c(F)c1F	mol1456	Nc1c(F)c(F)c(F)c(F)c1F
-2.46	AttenGpKa training set	1	0	[NH3+]c1cccc([N+](=O)[O-])c1[N+](=O)[O-]	Nc1cccc([N+](=O)[O-])c1[N+](=O)[O-]	mol23834	Nc1cccc([N+](=O)[O-])c1[N+](=O)[O-]
0.47	AttenGpKa training set	1	0	[NH3+]c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol1675	Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
-4.403333333	AttenGpKa training set	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	mol3350	Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
-5.54	AttenGpKa training set	1	0	[NH3+]c1c([N+](=O)[O-])cccc1[N+](=O)[O-]	Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-]	mol6029	Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-]
1.2	AttenGpKa training set	1	0	Cc1ccc([NH2+]c2ccccc2)cc1	Cc1ccc(Nc2ccccc2)cc1	mol13413	Cc1ccc(Nc2ccccc2)cc1
4.825	AttenGpKa training set	1	0	Nc1ccc(-c2ccc([NH3+])cc2)cc1	Nc1ccc(-c2ccc(N)cc2)cc1	mol3501	Nc1ccc(-c2ccc(N)cc2)cc1
3.645	AttenGpKa training set	1	0	Cc1cc(Br)ccc1[NH3+]	Cc1cc(Br)ccc1N	mol985	Cc1cc(Br)ccc1N
3.98	AttenGpKa training set	1	0	Cc1ccc([NH3+])cc1Br	Cc1ccc(N)cc1Br	mol984	Cc1ccc(N)cc1Br
4.05	AttenGpKa training set	1	0	Cc1cc([NH3+])ccc1Br	Cc1cc(N)ccc1Br	mol1646	Cc1cc(N)ccc1Br
4.59	AttenGpKa training set	1	0	[NH3+]c1ccc(-c2ccccc2O)cc1	Nc1ccc(-c2ccccc2O)cc1,[NH3+]c1ccc(-c2ccccc2[O-])cc1	mol11696	Nc1ccc(-c2ccccc2O)cc1
4.49	AttenGpKa training set	1	0	[NH3+]c1ccc(-c2ccc(O)cc2)cc1	Nc1ccc(-c2ccc(O)cc2)cc1,[NH3+]c1ccc(-c2ccc([O-])cc2)cc1	mol23837	Nc1ccc(-c2ccc(O)cc2)cc1
0.84	AttenGpKa training set	1	0	C[NH2+]c1c(Cl)cccc1[N+](=O)[O-]	CNc1c(Cl)cccc1[N+](=O)[O-]	mol23841	CNc1c(Cl)cccc1[N+](=O)[O-]
-1.43	AttenGpKa training set	1	0	C[NH2+]c1ccc(Cl)cc1[N+](=O)[O-]	CNc1ccc(Cl)cc1[N+](=O)[O-]	mol1002	CNc1ccc(Cl)cc1[N+](=O)[O-]
-2.2	AttenGpKa training set	1	0	O=[N+]([O-])c1ccc([NH2+]CO)cc1F	O=[N+]([O-])c1ccc(NCO)cc1F	mol23842	O=[N+]([O-])c1ccc(NCO)cc1F
5.61	AttenGpKa training set	1	0	CNc1cccc2cccc([NH2+]C)c12	CNc1cccc2cccc(NC)c12	mol6299	CNc1cccc2cccc(NC)c12
4.47	AttenGpKa training set	1	0	[NH3+]c1ccc(-c2ccc(F)cc2)cc1	Nc1ccc(-c2ccc(F)cc2)cc1	mol23844	Nc1ccc(-c2ccc(F)cc2)cc1
14.9	AttenGpKa training set	0	-1	CN(C)c1cccc2cccc(O)c12,C[NH+](C)c1cccc2cccc([O-])c12	CN(C)c1cccc2cccc([O-])c12	mol23845	CN(C)c1cccc2cccc(O)c12
4.78	AttenGpKa training set	1	0	[NH3+]c1ccc([C@]23CCCC[C@H]2C3)cc1	Nc1ccc([C@]23CCCC[C@H]2C3)cc1	mol5993	Nc1ccc(C23CCCCC2C3)cc1
2.89	AttenGpKa training set	1	0	[NH3+]c1cccc2cc([N+](=O)[O-])ccc12	Nc1cccc2cc([N+](=O)[O-])ccc12	mol1206	Nc1cccc2cc([N+](=O)[O-])ccc12
1.48	AttenGpKa training set	1	0	[NH3+]c1cc2ccccc2cc1[N+](=O)[O-]	Nc1cc2ccccc2cc1[N+](=O)[O-]	mol1209	Nc1cc2ccccc2cc1[N+](=O)[O-]
2.07	AttenGpKa training set	1	0	[NH3+]c1cc([N+](=O)[O-])cc2ccccc12	Nc1cc([N+](=O)[O-])cc2ccccc12	mol2109	Nc1cc([N+](=O)[O-])cc2ccccc12
3.13	AttenGpKa training set	1	0	[NH3+]c1ccc2ccc([N+](=O)[O-])cc2c1	Nc1ccc2ccc([N+](=O)[O-])cc2c1	mol2110	Nc1ccc2ccc([N+](=O)[O-])cc2c1
2.73	AttenGpKa training set	1	0	[NH3+]c1ccc2cccc([N+](=O)[O-])c2c1	Nc1ccc2cccc([N+](=O)[O-])c2c1	mol1213	Nc1ccc2cccc([N+](=O)[O-])c2c1
2.79	AttenGpKa training set	1	0	[NH3+]c1cccc2cccc([N+](=O)[O-])c12	Nc1cccc2cccc([N+](=O)[O-])c12	mol2431	Nc1cccc2cccc([N+](=O)[O-])c12
3.16	AttenGpKa training set	1	0	[NH3+]c1ccc2c([N+](=O)[O-])cccc2c1	Nc1ccc2c([N+](=O)[O-])cccc2c1	mol1211	Nc1ccc2c([N+](=O)[O-])cccc2c1
-1.74	AttenGpKa training set	1	0	[NH3+]c1c([N+](=O)[O-])ccc2ccccc12	Nc1c([N+](=O)[O-])ccc2ccccc12	mol3534	Nc1c([N+](=O)[O-])ccc2ccccc12
0.54	AttenGpKa training set	1	0	[NH3+]c1ccc([N+](=O)[O-])c2ccccc12	Nc1ccc([N+](=O)[O-])c2ccccc12	mol1204	Nc1ccc([N+](=O)[O-])c2ccccc12
2.73	AttenGpKa training set	1	0	[NH3+]c1cccc2c([N+](=O)[O-])cccc12	Nc1cccc2c([N+](=O)[O-])cccc12	mol1205	Nc1cccc2c([N+](=O)[O-])cccc12
2.55	AttenGpKa training set	1	0	[NH3+]c1cccc2ccc([N+](=O)[O-])cc12	Nc1cccc2ccc([N+](=O)[O-])cc12	mol1207	Nc1cccc2ccc([N+](=O)[O-])cc12
-0.85	AttenGpKa training set	1	0	[NH3+]c1ccc2ccccc2c1[N+](=O)[O-]	Nc1ccc2ccccc2c1[N+](=O)[O-]	mol1208	Nc1ccc2ccccc2c1[N+](=O)[O-]
2.43	AttenGpKa training set	1	0	[NH3+]c1cc([N+](=O)[O-])c2ccccc2c1	Nc1cc([N+](=O)[O-])c2ccccc2c1	mol1210	Nc1cc([N+](=O)[O-])c2ccccc2c1
2.62	AttenGpKa training set	1	0	[NH3+]c1ccc2cc([N+](=O)[O-])ccc2c1	Nc1ccc2cc([N+](=O)[O-])ccc2c1	mol1212	Nc1ccc2cc([N+](=O)[O-])ccc2c1
2.67	AttenGpKa training set	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
3.27	AttenGpKa training set	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
6.35	AttenGpKa training set	1	0	C[NH+](c1ccccc1)C1CCCCC1	CN(c1ccccc1)C1CCCCC1	mol2065	CN(c1ccccc1)C1CCCCC1
5.34	AttenGpKa training set	1	0	Cc1ccccc1[NH2+]C1CCCCC1	Cc1ccccc1NC1CCCCC1	mol2394	Cc1ccccc1NC1CCCCC1
10.55	AttenGpKa training set	0	-1	CC(=O)CC(=O)Nc1ccc(C)cc1	CC(=O)CC(=O)[N-]c1ccc(C)cc1,[CH2-]C(=O)CC(=O)Nc1ccc(C)cc1,CC(=O)[CH-]C(=O)Nc1ccc(C)cc1	mol13263	CC(=O)CC(=O)Nc1ccc(C)cc1
10.26	AttenGpKa training set	0	-1	CC(=O)CC(=O)Nc1ccccc1C	[CH2-]C(=O)CC(=O)Nc1ccccc1C,CC(=O)CC(=O)[N-]c1ccccc1C,CC(=O)[CH-]C(=O)Nc1ccccc1C	mol23849	CC(=O)CC(=O)Nc1ccccc1C
2.38	AttenGpKa training set	2	1	CC[NH+](CC)c1cc(C)c([NH3+])c(C)c1	CCN(CC)c1cc(C)c([NH3+])c(C)c1,CC[NH+](CC)c1cc(C)c(N)c(C)c1	mol23854	CCN(CC)c1cc(C)c(N)c(C)c1
8.2	AttenGpKa training set	1	0	CCN(CC)c1cc(C)c([NH3+])c(C)c1,CC[NH+](CC)c1cc(C)c(N)c(C)c1	CCN(CC)c1cc(C)c(N)c(C)c1	mol23854	CCN(CC)c1cc(C)c(N)c(C)c1
3.3	AttenGpKa training set	1	0	[NH3+]c1cccc(SC(F)(F)F)c1	Nc1cccc(SC(F)(F)F)c1	mol1728	Nc1cccc(SC(F)(F)F)c1
2.78	AttenGpKa training set	1	0	[NH3+]c1ccc(SC(F)(F)F)cc1	Nc1ccc(SC(F)(F)F)cc1	mol1729	Nc1ccc(SC(F)(F)F)cc1
4.11	AttenGpKa training set	1	0	[NH3+]c1ccc2ccc3ccccc3c2c1	Nc1ccc2ccc3ccccc3c2c1	mol23857	Nc1ccc2ccc3ccccc3c2c1
3.3	AttenGpKa training set	1	0	[NH3+]c1cccc2ccc3ccccc3c12	Nc1cccc2ccc3ccccc3c12	mol23858	Nc1cccc2ccc3ccccc3c12
4.04	AttenGpKa training set	1	0	[NH3+]c1ccc2c(ccc3ccccc32)c1	Nc1ccc2c(ccc3ccccc32)c1	mol23859	Nc1ccc2c(ccc3ccccc32)c1
3.68	AttenGpKa training set	1	0	[NH3+]c1cc2ccccc2c2ccccc12	Nc1cc2ccccc2c2ccccc12	mol23860	Nc1cc2ccccc2c2ccccc12
3.43	AttenGpKa training set	1	0	[NH3+]c1cccc2c1ccc1ccccc12	Nc1cccc2c1ccc1ccccc12	mol23862	Nc1cccc2c1ccc1ccccc12
2.472	AttenGpKa training set	1	0	CCCCOC(=O)c1ccc([NH3+])cc1	CCCCOC(=O)c1ccc(N)cc1	mol987	CCCCOC(=O)c1ccc(N)cc1
2.57	AttenGpKa training set	1	0	CCOC(=O)C[NH2+]c1ccc(C)cc1	CCOC(=O)CNc1ccc(C)cc1	mol5463	CCOC(=O)CNc1ccc(C)cc1
2.19	AttenGpKa training set	1	0	CCOC(=O)C[NH2+]c1cccc(C)c1	CCOC(=O)CNc1cccc(C)c1	mol5462	CCOC(=O)CNc1cccc(C)c1
5.59	AttenGpKa training set	1	0	CCCCCCOc1ccc([NH3+])cc1	CCCCCCOc1ccc(N)cc1	mol23865	CCCCCCOc1ccc(N)cc1
-3.46	AttenGpKa training set	1	0	C[NH2+]c1ccc(C(C)=O)cc1[N+](=O)[O-]	CNc1ccc(C(C)=O)cc1[N+](=O)[O-]	mol23867	CNc1ccc(C(C)=O)cc1[N+](=O)[O-]
2.36	AttenGpKa training set	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
0.89	AttenGpKa training set	1	0	[NH3+]c1ccc(Cl)c(Cl)c1Cl	Nc1ccc(Cl)c(Cl)c1Cl	mol23869	Nc1ccc(Cl)c(Cl)c1Cl
-2.61	AttenGpKa training set	1	0	COC(=O)c1ccc([NH3+])c([N+](=O)[O-])c1	COC(=O)c1ccc(N)c([N+](=O)[O-])c1	mol6052	COC(=O)c1ccc(N)c([N+](=O)[O-])c1
-4.74	AttenGpKa training set	1	0	[2H]C([2H])([2H])[NH2+]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	[2H]C([2H])([2H])Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	mol23871	[2H]C([2H])([2H])Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
-4.855	AttenGpKa training set	1	0	C[NH2+]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	mol6053	CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
-4.243333333	AttenGpKa training set	1	0	Cc1cc([N+](=O)[O-])c([NH3+])c([N+](=O)[O-])c1	Cc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1	mol3366	Cc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1
-2.14	AttenGpKa training set	1	0	C[NH2+]c1c([N+](=O)[O-])cccc1[N+](=O)[O-]	CNc1c([N+](=O)[O-])cccc1[N+](=O)[O-]	mol23872	CNc1c([N+](=O)[O-])cccc1[N+](=O)[O-]
2.77	AttenGpKa training set	1	0	[NH3+]c1ccc(/N=N/c2ccccc2)cc1,Nc1ccc(/N=[NH+]/c2ccccc2)cc1	Nc1ccc(/N=N/c2ccccc2)cc1	mol3387	Nc1ccc(/N=N/c2ccccc2)cc1
-0.62	AttenGpKa training set	1	0	[NH3+]c1cc(OCCO)ccc1[N+](=O)[O-]	Nc1cc(OCCO)ccc1[N+](=O)[O-]	mol23878	Nc1cc(OCCO)ccc1[N+](=O)[O-]
5.2	AttenGpKa training set	1	0	Nc1ccc(Cc2ccc([NH3+])cc2)cc1	Nc1ccc(Cc2ccc(N)cc2)cc1	mol15706	Nc1ccc(Cc2ccc(N)cc2)cc1
4.0	AttenGpKa training set	1	0	Nc1ccc(Cc2ccc([NH3+])cc2)cc1	Nc1ccc(Cc2ccc(N)cc2)cc1	mol15706	Nc1ccc(Cc2ccc(N)cc2)cc1
3.54	AttenGpKa training set	1	0	Cc1cc(Br)cc(C)c1[NH3+]	Cc1cc(Br)cc(C)c1N	mol2058	Cc1cc(Br)cc(C)c1N
3.81	AttenGpKa training set	1	0	C[NH+](C)c1cccc(Br)c1	CN(C)c1cccc(Br)c1	mol23879	CN(C)c1cccc(Br)c1
4.31	AttenGpKa training set	1	0	C[NH+](C)c1ccccc1Br	CN(C)c1ccccc1Br	mol981	CN(C)c1ccccc1Br
4.23	AttenGpKa training set	1	0	C[NH+](C)c1ccc(Br)cc1	CN(C)c1ccc(Br)cc1	mol982	CN(C)c1ccc(Br)cc1
1.4	AttenGpKa training set	1	0	COc1ccc([NH2+]c2ccccc2)cc1	COc1ccc(Nc2ccccc2)cc1	mol15765	COc1ccc(Nc2ccccc2)cc1
0.4	AttenGpKa training set	1	0	COc1cccc([NH2+]c2ccccc2)c1	COc1cccc(Nc2ccccc2)c1	mol15775	COc1cccc(Nc2ccccc2)c1
4.61	AttenGpKa training set	1	0	COc1ccc(-c2cccc([NH3+])c2)cc1	COc1ccc(-c2cccc(N)c2)cc1	mol23882	COc1ccc(-c2cccc(N)c2)cc1
3.74	AttenGpKa training set	1	0	Nc1ccc(Oc2ccc([NH3+])cc2)cc1	Nc1ccc(Oc2ccc(N)cc2)cc1	mol15738	Nc1ccc(Oc2ccc(N)cc2)cc1
4.75	AttenGpKa training set	1	0	Nc1ccc(Oc2ccc([NH3+])cc2)cc1	Nc1ccc(Oc2ccc(N)cc2)cc1	mol15738	Nc1ccc(Oc2ccc(N)cc2)cc1
6.43	AttenGpKa training set	1	0	CNc1cccc2cccc([NH+](C)C)c12,C[NH2+]c1cccc2cccc(N(C)C)c12	CNc1cccc2cccc(N(C)C)c12	mol6302	CNc1cccc2cccc(N(C)C)c12
4.08	AttenGpKa training set	1	0	COc1ccc([NH3+])cc1Br	COc1ccc(N)cc1Br	mol983	COc1ccc(N)cc1Br
-5.41	AttenGpKa training set	1	0	[NH3+]c1c([N+](=O)[O-])cc(F)cc1[N+](=O)[O-]	Nc1c([N+](=O)[O-])cc(F)cc1[N+](=O)[O-]	mol23885	Nc1c([N+](=O)[O-])cc(F)cc1[N+](=O)[O-]
2.5	AttenGpKa training set	1	0	[NH3+]c1ccccc1Sc1ccccc1	Nc1ccccc1Sc1ccccc1	mol1716	Nc1ccccc1Sc1ccccc1
3.12	AttenGpKa training set	1	0	COC(=O)c1cc([NH3+])c2ccccc2c1	COC(=O)c1cc(N)c2ccccc2c1	mol1203	COC(=O)c1cc(N)c2ccccc2c1
3.38	AttenGpKa training set	1	0	COC(=O)c1cc([NH3+])cc2ccccc12	COC(=O)c1cc(N)cc2ccccc12	mol2430	COC(=O)c1cc(N)cc2ccccc12
7.75	AttenGpKa training set	1	0	COc1cccc2cccc([NH+](C)C)c12	COc1cccc2cccc(N(C)C)c12	mol23886	COc1cccc2cccc(N(C)C)c12
0.127	AttenGpKa training set	1	0	Clc1ccc([NH2+]c2ccccc2)cc1	Clc1ccc(Nc2ccccc2)cc1	mol13415	Clc1ccc(Nc2ccccc2)cc1
-0.416	AttenGpKa training set	1	0	Clc1cccc([NH2+]c2ccccc2)c1	Clc1cccc(Nc2ccccc2)c1	mol13414	Clc1cccc(Nc2ccccc2)c1
0.15	AttenGpKa training set	1	0	CCOC(=O)C[NH2+]c1cccc(C#N)c1	CCOC(=O)CNc1cccc(C#N)c1	mol5459	CCOC(=O)CNc1cccc(C#N)c1
2.61	AttenGpKa training set	1	0	CCC(=O)c1ccc(NC(=[OH+])CC)cc1,CCC(=O)Nc1ccc(C(=[OH+])CC)cc1	CCC(=O)Nc1ccc(C(=O)CC)cc1	mol23890	CCC(=O)Nc1ccc(C(=O)CC)cc1
6.21	AttenGpKa training set	1	0	CCCC[NH+](CCCC)c1ccccc1	CCCCN(CCCC)c1ccccc1	mol1018	CCCCN(CCCC)c1ccccc1
4.97	AttenGpKa training set	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
-3.353333333	AttenGpKa training set	1	0	[NH3+]c1c(Cl)cc(Cl)cc1[N+](=O)[O-]	Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]	mol3339	Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]
-1.78	AttenGpKa training set	1	0	[NH3+]c1cc(Cl)c([N+](=O)[O-])cc1Cl	Nc1cc(Cl)c([N+](=O)[O-])cc1Cl	mol6024	Nc1cc(Cl)c([N+](=O)[O-])cc1Cl
-3.27	AttenGpKa training set	1	0	[NH3+]c1c(Cl)cc([N+](=O)[O-])cc1Cl	Nc1c(Cl)cc([N+](=O)[O-])cc1Cl	mol3340	Nc1c(Cl)cc([N+](=O)[O-])cc1Cl
-2.435	AttenGpKa training set	1	0	[NH3+]c1ccc(C(F)(F)F)cc1[N+](=O)[O-]	Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]	mol6067	Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
0.0	AttenGpKa training set	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1C(F)(F)F	Nc1ccc([N+](=O)[O-])cc1C(F)(F)F	mol23898	Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
5.7	AttenGpKa training set	1	0	C[NH+](C)c1ccc(N2CCOCC2)cc1,CN(C)c1ccc([NH+]2CCOCC2)cc1	CN(C)c1ccc(N2CCOCC2)cc1	mol15737	CN(C)c1ccc(N2CCOCC2)cc1
10.62	AttenGpKa training set	0	-1	COc1ccc(NC(=O)CC(C)=O)cc1	[CH2-]C(=O)CC(=O)Nc1ccc(OC)cc1,COc1ccc([N-]C(=O)CC(C)=O)cc1,COc1ccc(NC(=O)[CH-]C(C)=O)cc1	mol23901	COc1ccc(NC(=O)CC(C)=O)cc1
3.98	AttenGpKa training set	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
3.38	AttenGpKa training set	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
3.0	AttenGpKa training set	2	1	[NH3+]c1ccc2[nH+]c(-c3ccccc3)[nH]c2c1	Nc1ccc2[nH+]c(-c3ccccc3)[nH]c2c1,[NH3+]c1ccc2nc(-c3ccccc3)[nH]c2c1	mol23904	Nc1ccc2nc(-c3ccccc3)[nH]c2c1
5.84	AttenGpKa training set	1	0	Nc1ccc2[nH+]c(-c3ccccc3)[nH]c2c1,[NH3+]c1ccc2nc(-c3ccccc3)[nH]c2c1	Nc1ccc2nc(-c3ccccc3)[nH]c2c1	mol23904	Nc1ccc2nc(-c3ccccc3)[nH]c2c1
13.0	AttenGpKa training set	0	-1	Nc1ccc(-c2nc3ccccc3[nH]2)cc1	Nc1ccc(-c2nc3ccccc3[n-]2)cc1	mol23906	Nc1ccc(-c2nc3ccccc3[nH]2)cc1
5.495	AttenGpKa training set	1	0	Nc1ccc(-c2[nH]c3ccccc3[nH+]2)cc1,[NH3+]c1ccc(-c2nc3ccccc3[nH]2)cc1	Nc1ccc(-c2nc3ccccc3[nH]2)cc1	mol23906	Nc1ccc(-c2nc3ccccc3[nH]2)cc1
1.38	AttenGpKa training set	2	1	[NH3+]c1ccc(-c2[nH]c3ccccc3[nH+]2)cc1	Nc1ccc(-c2[nH]c3ccccc3[nH+]2)cc1,[NH3+]c1ccc(-c2nc3ccccc3[nH]2)cc1	mol23906	Nc1ccc(-c2nc3ccccc3[nH]2)cc1
1.67	AttenGpKa training set	1	0	CCOC(=O)C[NH2+]c1cccc(OC)c1	CCOC(=O)CNc1cccc(OC)c1	mol5460	CCOC(=O)CNc1cccc(OC)c1
2.85	AttenGpKa training set	1	0	CCOC(=O)C[NH2+]c1ccc(OC)cc1	CCOC(=O)CNc1ccc(OC)cc1	mol5461	CCOC(=O)CNc1ccc(OC)cc1
0.74	AttenGpKa training set	1	0	CCCCOc1ccc([NH3+])c([N+](=O)[O-])c1	CCCCOc1ccc(N)c([N+](=O)[O-])c1	mol1649	CCCCOc1ccc(N)c([N+](=O)[O-])c1
10.25	AttenGpKa training set	0	-1	CC(=O)CC(=O)Nc1ccc(Cl)cc1	CC(=O)CC(=O)[N-]c1ccc(Cl)cc1,CC(=O)[CH-]C(=O)Nc1ccc(Cl)cc1,[CH2-]C(=O)CC(=O)Nc1ccc(Cl)cc1	mol23909	CC(=O)CC(=O)Nc1ccc(Cl)cc1
9.71	AttenGpKa training set	0	-1	CC(=O)CC(=O)Nc1ccccc1Cl	[CH2-]C(=O)CC(=O)Nc1ccccc1Cl,CC(=O)[CH-]C(=O)Nc1ccccc1Cl,CC(=O)CC(=O)[N-]c1ccccc1Cl	mol23910	CC(=O)CC(=O)Nc1ccccc1Cl
3.17	AttenGpKa training set	1	0	[NH3+]c1cccc(C(F)(F)C(F)(F)F)c1	Nc1cccc(C(F)(F)C(F)(F)F)c1	mol23911	Nc1cccc(C(F)(F)C(F)(F)F)c1
-2.22	AttenGpKa training set	1	0	C[NH+](C)c1c([N+](=O)[O-])cccc1[N+](=O)[O-]	CN(C)c1c([N+](=O)[O-])cccc1[N+](=O)[O-]	mol23912	CN(C)c1c([N+](=O)[O-])cccc1[N+](=O)[O-]
-1.24	AttenGpKa training set	1	0	C[NH2+]c1c([N+](=O)[O-])cc(C)cc1[N+](=O)[O-]	CNc1c([N+](=O)[O-])cc(C)cc1[N+](=O)[O-]	mol23913	CNc1c([N+](=O)[O-])cc(C)cc1[N+](=O)[O-]
-1.87	AttenGpKa training set	1	0	C[NH+](C)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1	CN(C)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1	mol23914	CN(C)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1
-1.0	AttenGpKa training set	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-]
4.09	AttenGpKa training set	1	0	CC(=O)c1ccc(-c2ccc([NH3+])cc2)cc1	CC(=O)c1ccc(-c2ccc(N)cc2)cc1	mol1564	CC(=O)c1ccc(-c2ccc(N)cc2)cc1
4.55	AttenGpKa training set	1	0	[NH3+]c1ccc(NC(=O)c2ccccc2)cc1	Nc1ccc(NC(=O)c2ccccc2)cc1	mol11862	Nc1ccc(NC(=O)c2ccccc2)cc1
2.94	AttenGpKa training set	1	0	[NH3+]c1ccc(C(=O)Nc2ccccc2)cc1	Nc1ccc(C(=O)Nc2ccccc2)cc1	mol23916	Nc1ccc(C(=O)Nc2ccccc2)cc1
5.16	AttenGpKa training set	1	0	Cc1cc(N)ccc1-c1ccc([NH3+])cc1C	Cc1cc(N)ccc1-c1ccc(N)cc1C	mol3504	Cc1cc(N)ccc1-c1ccc(N)cc1C
4.62	AttenGpKa training set	2	1	C[NH+]1CC[NH+](C)c2cccc3cccc1c23	CN1CC[NH+](C)c2cccc3cccc1c23	mol14492	CN1CCN(C)c2cccc3cccc1c23
-1.4	AttenGpKa training set	1	0	O=[N+]([O-])c1cc([NH2+]CO)cc([N+](=O)[O-])c1	O=[N+]([O-])c1cc(NCO)cc([N+](=O)[O-])c1	mol23918	O=[N+]([O-])c1cc(NCO)cc([N+](=O)[O-])c1
0.91	AttenGpKa training set	1	0	CCOC(=O)C[NH2+]c1cccc(Cl)c1	CCOC(=O)CNc1cccc(Cl)c1	mol5457	CCOC(=O)CNc1cccc(Cl)c1
1.39	AttenGpKa training set	1	0	CCOC(=O)C[NH2+]c1ccc(Cl)cc1	CCOC(=O)CNc1ccc(Cl)cc1	mol5458	CCOC(=O)CNc1ccc(Cl)cc1
3.87	AttenGpKa training set	1	0	OCC[NH+](c1ccccc1)c1ccccc1	OCCN(c1ccccc1)c1ccccc1	mol23920	OCCN(c1ccccc1)c1ccccc1
1.269	AttenGpKa training set	1	0	CCOc1ccc([NH2+]c2ccccc2)cc1	CCOc1ccc(Nc2ccccc2)cc1	mol14576	CCOc1ccc(Nc2ccccc2)cc1
3.93	AttenGpKa training set	1	0	[NH3+]c1ccc(-c2cccc([N+](=O)[O-])c2)cc1	Nc1ccc(-c2cccc([N+](=O)[O-])c2)cc1	mol23921	Nc1ccc(-c2cccc([N+](=O)[O-])c2)cc1
-0.76	AttenGpKa training set	1	0	[NH3+]c1ccc(-c2ccccc2)cc1[N+](=O)[O-]	Nc1ccc(-c2ccccc2)cc1[N+](=O)[O-]	mol1711	Nc1ccc(-c2ccccc2)cc1[N+](=O)[O-]
-2.736666667	AttenGpKa training set	1	0	O=[N+]([O-])c1ccc([NH2+]c2ccccc2)cc1	O=[N+]([O-])c1ccc(Nc2ccccc2)cc1	mol3368	O=[N+]([O-])c1ccc(Nc2ccccc2)cc1
4.2	AttenGpKa training set	1	0	[NH3+]c1ccc(-c2ccccc2[N+](=O)[O-])cc1	Nc1ccc(-c2ccccc2[N+](=O)[O-])cc1	mol23922	Nc1ccc(-c2ccccc2[N+](=O)[O-])cc1
3.78	AttenGpKa training set	1	0	[NH3+]c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1	Nc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1	mol6275	Nc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
-1.435	AttenGpKa training set	1	0	O=[N+]([O-])c1cccc([NH2+]c2ccccc2)c1	O=[N+]([O-])c1cccc(Nc2ccccc2)c1	mol14542	O=[N+]([O-])c1cccc(Nc2ccccc2)c1
3.84	AttenGpKa training set	1	0	[NH3+]c1cccc(-c2ccc([N+](=O)[O-])cc2)c1	Nc1cccc(-c2ccc([N+](=O)[O-])cc2)c1	mol23923	Nc1cccc(-c2ccc([N+](=O)[O-])cc2)c1
-4.1	AttenGpKa training set	1	0	O=[N+]([O-])c1ccccc1[NH2+]c1ccccc1	O=[N+]([O-])c1ccccc1Nc1ccccc1	mol23924	O=[N+]([O-])c1ccccc1Nc1ccccc1
12.1	AttenGpKa training set	1	0	CN(C)c1cccc2cccc([NH+](C)C)c12	CN(C)c1cccc2cccc(N(C)C)c12	mol6298	CN(C)c1cccc2cccc(N(C)C)c12
-2.02	AttenGpKa training set	1	0	C[NH2+]c1c([N+](=O)[O-])cc(F)cc1[N+](=O)[O-]	CNc1c([N+](=O)[O-])cc(F)cc1[N+](=O)[O-]	mol23926	CNc1c([N+](=O)[O-])cc(F)cc1[N+](=O)[O-]
-1.125	AttenGpKa training set	1	0	[NH3+]c1ccc(Br)cc1[N+](=O)[O-]	Nc1ccc(Br)cc1[N+](=O)[O-]	mol2204	Nc1ccc(Br)cc1[N+](=O)[O-]
-6.16	AttenGpKa training set	1	0	[NH3+]c1c([N+](=O)[O-])cc(Cl)cc1[N+](=O)[O-]	Nc1c([N+](=O)[O-])cc(Cl)cc1[N+](=O)[O-]	mol6010	Nc1c([N+](=O)[O-])cc(Cl)cc1[N+](=O)[O-]
9.59	AttenGpKa training set	0	-1	Cc1ccc(NC(=O)C(F)(F)F)c(C)c1	Cc1ccc([N-]C(=O)C(F)(F)F)c(C)c1	mol23931	Cc1ccc(NC(=O)C(F)(F)F)c(C)c1
9.4	AttenGpKa training set	0	-1	Cc1cccc(C)c1NC(=O)C(F)(F)F	Cc1cccc(C)c1[N-]C(=O)C(F)(F)F	mol23932	Cc1cccc(C)c1NC(=O)C(F)(F)F
3.98	AttenGpKa training set	1	0	[NH3+]c1ccc2ccc3cccc4ccc1c2c34	Nc1ccc2ccc3cccc4ccc1c2c34	mol23933	Nc1ccc2ccc3cccc4ccc1c2c34
2.6	AttenGpKa training set	1	0	[NH3+]c1ccccc1I	Nc1ccccc1I	mol2405	Nc1ccccc1I
3.78	AttenGpKa training set	1	0	[NH3+]c1ccc(I)cc1	Nc1ccc(I)cc1	mol1056	Nc1ccc(I)cc1
3.61	AttenGpKa training set	1	0	[NH3+]c1cccc(I)c1	Nc1cccc(I)c1	mol1055	Nc1cccc(I)c1
2.88	AttenGpKa training set	1	0	[NH3+]c1cccc(S(F)(F)(F)(F)F)c1	Nc1cccc(S(F)(F)(F)(F)F)c1	mol6069	Nc1cccc(S(F)(F)(F)(F)F)c1
2.37	AttenGpKa training set	1	0	[NH3+]c1ccc(S(F)(F)(F)(F)F)cc1	Nc1ccc(S(F)(F)(F)(F)F)cc1	mol6070	Nc1ccc(S(F)(F)(F)(F)F)cc1
6.5	AttenGpKa training set	1	0	CCN(C)c1ccc([NH+]2CCOCC2)cc1,CC[NH+](C)c1ccc(N2CCOCC2)cc1	CCN(C)c1ccc(N2CCOCC2)cc1	mol23944	CCN(C)c1ccc(N2CCOCC2)cc1
3.75	AttenGpKa training set	2	1	CC[NH+](CC)c1ccc([NH+](CC)CC)cc1	CCN(CC)c1ccc([NH+](CC)CC)cc1	mol23945	CCN(CC)c1ccc(N(CC)CC)cc1
8.28	AttenGpKa training set	1	0	CCN(CC)c1ccc([NH+](CC)CC)cc1	CCN(CC)c1ccc(N(CC)CC)cc1	mol23945	CCN(CC)c1ccc(N(CC)CC)cc1
3.4	AttenGpKa training set	1	0	[NH3+]c1cc(Br)c2ccccc2c1	Nc1cc(Br)c2ccccc2c1	mol2104	Nc1cc(Br)c2ccccc2c1
3.21	AttenGpKa training set	1	0	[NH3+]c1ccc(Br)c2ccccc12	Nc1ccc(Br)c2ccccc12	mol2428	Nc1ccc(Br)c2ccccc12
2.67	AttenGpKa training set	1	0	[NH3+]c1cc(Br)cc2ccccc12	Nc1cc(Br)cc2ccccc12	mol2427	Nc1cc(Br)cc2ccccc12
1.02	AttenGpKa training set	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
9.65	AttenGpKa training set	0	-1	CC(=O)CC(=O)Nc1ccc([N+](=O)[O-])cc1	CC(=O)[CH-]C(=O)Nc1ccc([N+](=O)[O-])cc1,[CH2-]C(=O)CC(=O)Nc1ccc([N+](=O)[O-])cc1,CC(=O)CC(=O)[N-]c1ccc([N+](=O)[O-])cc1	mol23946	CC(=O)CC(=O)Nc1ccc([N+](=O)[O-])cc1
3.66	AttenGpKa training set	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
1.71	AttenGpKa training set	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	AttenGpKa training set	0	-1	[NH3+]c1cc(S(=O)(=O)[O-])cc2ccccc12,Nc1cc(S(=O)(=O)O)cc2ccccc12	Nc1cc(S(=O)(=O)[O-])cc2ccccc12	mol5283	Nc1cc(S(=O)(=O)O)cc2ccccc12
3.69	AttenGpKa training set	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
3.89	AttenGpKa training set	0	-1	Nc1ccc2cccc(S(=O)(=O)O)c2c1,[NH3+]c1ccc2cccc(S(=O)(=O)[O-])c2c1	Nc1ccc2cccc(S(=O)(=O)[O-])c2c1	mol5294	Nc1ccc2cccc(S(=O)(=O)O)c2c1
3.8	AttenGpKa training set	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
3.95	AttenGpKa training set	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
5.03	AttenGpKa training set	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
3.96	AttenGpKa training set	0	-1	[NH3+]c1ccc2c(S(=O)(=O)[O-])cccc2c1,Nc1ccc2c(S(=O)(=O)O)cccc2c1	Nc1ccc2c(S(=O)(=O)[O-])cccc2c1	mol5291	Nc1ccc2c(S(=O)(=O)O)cccc2c1
3.74	AttenGpKa training set	0	-1	Nc1ccc2cc(S(=O)(=O)O)ccc2c1,[NH3+]c1ccc2cc(S(=O)(=O)[O-])ccc2c1	Nc1ccc2cc(S(=O)(=O)[O-])ccc2c1	mol5292	Nc1ccc2cc(S(=O)(=O)O)ccc2c1
3.7	AttenGpKa training set	0	-1	Nc1cc(S(=O)(=O)O)c2ccccc2c1,[NH3+]c1cc(S(=O)(=O)[O-])c2ccccc2c1	Nc1cc(S(=O)(=O)[O-])c2ccccc2c1	mol5290	Nc1cc(S(=O)(=O)O)c2ccccc2c1
2.35	AttenGpKa training set	0	-1	Nc1ccc2ccccc2c1S(=O)(=O)O,[NH3+]c1ccc2ccccc2c1S(=O)(=O)[O-]	Nc1ccc2ccccc2c1S(=O)(=O)[O-]	mol5289	Nc1ccc2ccccc2c1S(=O)(=O)O
2.81	AttenGpKa training set	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
-0.17	AttenGpKa training set	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
1.02	AttenGpKa training set	3	2	[NH3+]c1ccc(-c2[nH]c3cc([NH3+])ccc3[nH+]2)cc1	[NH3+]c1ccc(-c2nc3ccc([NH3+])cc3[nH]2)cc1,Nc1ccc2[nH+]c(-c3ccc([NH3+])cc3)[nH]c2c1,Nc1ccc(-c2[nH]c3cc([NH3+])ccc3[nH+]2)cc1	mol23948	Nc1ccc(-c2nc3ccc(N)cc3[nH]2)cc1
3.12	AttenGpKa training set	3	2	[NH3+]c1ccc(-c2[nH]c3cc([NH3+])ccc3[nH+]2)cc1	[NH3+]c1ccc(-c2nc3ccc([NH3+])cc3[nH]2)cc1,Nc1ccc2[nH+]c(-c3ccc([NH3+])cc3)[nH]c2c1,Nc1ccc(-c2[nH]c3cc([NH3+])ccc3[nH+]2)cc1	mol23948	Nc1ccc(-c2nc3ccc(N)cc3[nH]2)cc1
6.43	AttenGpKa training set	1	0	Nc1ccc(-c2[nH]c3cc(N)ccc3[nH+]2)cc1,Nc1ccc2nc(-c3ccc([NH3+])cc3)[nH]c2c1,Nc1ccc(-c2nc3ccc([NH3+])cc3[nH]2)cc1	Nc1ccc(-c2nc3ccc(N)cc3[nH]2)cc1	mol23948	Nc1ccc(-c2nc3ccc(N)cc3[nH]2)cc1
-0.01	AttenGpKa training set	1	0	[NH3+]c1ccc(S(=O)(=O)C(F)(F)F)cc1	Nc1ccc(S(=O)(=O)C(F)(F)F)cc1	mol2223	Nc1ccc(S(=O)(=O)C(F)(F)F)cc1
1.8	AttenGpKa training set	1	0	[NH3+]c1cccc(S(=O)(=O)C(F)(F)F)c1	Nc1cccc(S(=O)(=O)C(F)(F)F)c1	mol1727	Nc1cccc(S(=O)(=O)C(F)(F)F)c1
3.39	AttenGpKa training set	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	AttenGpKa training set	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
-8.79	AttenGpKa training set	1	0	CC(=O)c1cc([N+](=O)[O-])c([NH3+])c([N+](=O)[O-])c1	CC(=O)c1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1	mol23950	CC(=O)c1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1
-1.66	AttenGpKa training set	1	0	Cc1cc([N+](=O)[O-])c([NH+](C)C)c([N+](=O)[O-])c1	Cc1cc([N+](=O)[O-])c(N(C)C)c([N+](=O)[O-])c1	mol6073	Cc1cc([N+](=O)[O-])c(N(C)C)c([N+](=O)[O-])c1
3.375	AttenGpKa training set	1	0	C[NH+](C)c1ccc(/N=N/c2ccccc2)cc1,CN(C)c1ccc(/N=[NH+]/c2ccccc2)cc1	CN(C)c1ccc(/N=N/c2ccccc2)cc1	mol3398	CN(C)c1ccc(/N=N/c2ccccc2)cc1
-4.37	AttenGpKa training set	3	2	C[NH+](C)c1ccc(/[NH+]=[NH+]/c2ccccc2)cc1	CN(C)c1ccc(/[NH+]=[NH+]/c2ccccc2)cc1,C[NH+](C)c1ccc(/N=[NH+]/c2ccccc2)cc1,C[NH+](C)c1ccc(/[NH+]=N/c2ccccc2)cc1	mol3398	CN(C)c1ccc(/N=N/c2ccccc2)cc1
2.0	AttenGpKa training set	2	1	Cc1cc(/[NH+]=N/c2ccccc2C)ccc1[NH3+],Cc1cc(/[NH+]=[NH+]/c2ccccc2C)ccc1N,Cc1cc(/N=[NH+]/c2ccccc2C)ccc1[NH3+]	Cc1cc(/N=[NH+]/c2ccccc2C)ccc1N,Cc1cc(/N=N/c2ccccc2C)ccc1[NH3+]	mol23954	Cc1cc(/N=N/c2ccccc2C)ccc1N
4.52	AttenGpKa training set	1	0	Cc1ccc(C(=O)Nc2ccc([NH3+])cc2)cc1	Cc1ccc(C(=O)Nc2ccc(N)cc2)cc1	mol11973	Cc1ccc(C(=O)Nc2ccc(N)cc2)cc1
4.39	AttenGpKa training set	1	0	CC(=O)Nc1ccccc1-c1ccc([NH3+])cc1	CC(=O)Nc1ccccc1-c1ccc(N)cc1	mol23958	CC(=O)Nc1ccccc1-c1ccc(N)cc1
4.6	AttenGpKa training set	1	0	CC(=O)Nc1ccc(-c2ccc([NH3+])cc2)cc1	CC(=O)Nc1ccc(-c2ccc(N)cc2)cc1	mol23959	CC(=O)Nc1ccc(-c2ccc(N)cc2)cc1
4.57	AttenGpKa training set	1	0	CC(=O)Nc1ccc(-c2cccc([NH3+])c2)cc1	CC(=O)Nc1ccc(-c2cccc(N)c2)cc1	mol23960	CC(=O)Nc1ccc(-c2cccc(N)c2)cc1
2.96	AttenGpKa training set	1	0	Cc1ccc(NC(=O)c2ccc([NH3+])cc2)cc1	Cc1ccc(NC(=O)c2ccc(N)cc2)cc1	mol23961	Cc1ccc(NC(=O)c2ccc(N)cc2)cc1
10.27	AttenGpKa training set	1	0	CN1CCC[NH+](C)c2cccc3cccc1c23	CN1CCCN(C)c2cccc3cccc1c23	mol15282	CN1CCCN(C)c2cccc3cccc1c23
-8.26	AttenGpKa training set	1	0	[NH3+]c1c([N+](=O)[O-])cc(C(=O)O)cc1[N+](=O)[O-]	Nc1c([N+](=O)[O-])cc(C(=O)O)cc1[N+](=O)[O-],[NH3+]c1c([N+](=O)[O-])cc(C(=O)[O-])cc1[N+](=O)[O-]	mol23962	Nc1c([N+](=O)[O-])cc(C(=O)O)cc1[N+](=O)[O-]
6.08	AttenGpKa training set	1	0	CC(C)(C)[NH2+]c1ccc(Br)cc1	CC(C)(C)Nc1ccc(Br)cc1	mol980	CC(C)(C)Nc1ccc(Br)cc1
4.36	AttenGpKa training set	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
3.24	AttenGpKa training set	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	AttenGpKa training set	1	0	[NH3+]c1ccc(OC(F)(F)C(F)(F)F)cc1	Nc1ccc(OC(F)(F)C(F)(F)F)cc1	mol2543	Nc1ccc(OC(F)(F)C(F)(F)F)cc1
-3.79	AttenGpKa training set	1	0	CCOc1cc([N+](=O)[O-])c([NH3+])c([N+](=O)[O-])c1	CCOc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1	mol23964	CCOc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1
-0.63	AttenGpKa training set	1	0	C[NH2+]c1c([N+](=O)[O-])cc(OC)cc1[N+](=O)[O-]	CNc1c([N+](=O)[O-])cc(OC)cc1[N+](=O)[O-]	mol23965	CNc1c([N+](=O)[O-])cc(OC)cc1[N+](=O)[O-]
-3.4	AttenGpKa training set	2	1	O=[N+]([O-])c1ccc(/[NH+]=[NH+]/c2ccccc2)cc1	O=[N+]([O-])c1ccc(/N=[NH+]/c2ccccc2)cc1	mol3405	O=[N+]([O-])c1ccc(/N=N/c2ccccc2)cc1
-9.86	AttenGpKa training set	1	0	[NH3+]c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	mol3380	Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
-3.42	AttenGpKa training set	1	0	C[NH+](c1ccccc1)c1ccc([N+](=O)[O-])cc1	CN(c1ccccc1)c1ccc([N+](=O)[O-])cc1	mol6057	CN(c1ccccc1)c1ccc([N+](=O)[O-])cc1
-0.86	AttenGpKa training set	1	0	[NH3+]c1c(Cl)c(Cl)cc(Cl)c1Cl	Nc1c(Cl)c(Cl)cc(Cl)c1Cl	mol23970	Nc1c(Cl)c(Cl)cc(Cl)c1Cl
1.15	AttenGpKa training set	1	0	[NH3+]c1cc(C(F)(F)F)cc(C(F)(F)F)c1	Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1	mol23971	Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
2.22	AttenGpKa training set	1	0	CCOP(=O)(OCC)c1ccc([NH3+])cc1	CCOP(=O)(OCC)c1ccc(N)cc1	mol23973	CCOP(=O)(OCC)c1ccc(N)cc1
3.09	AttenGpKa training set	1	0	CCOP(=O)(OCC)c1cccc([NH3+])c1	CCOP(=O)(OCC)c1cccc(N)c1	mol23974	CCOP(=O)(OCC)c1cccc(N)c1
-1.35	AttenGpKa training set	1	0	C[NH2+]c1ccc(Br)cc1[N+](=O)[O-]	CNc1ccc(Br)cc1[N+](=O)[O-]	mol23977	CNc1ccc(Br)cc1[N+](=O)[O-]
-4.53	AttenGpKa training set	1	0	C[NH2+]c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]	CNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]	mol23978	CNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
-2.62	AttenGpKa training set	1	0	C[NH2+]c1c([N+](=O)[O-])cc(Cl)cc1[N+](=O)[O-]	CNc1c([N+](=O)[O-])cc(Cl)cc1[N+](=O)[O-]	mol23981	CNc1c([N+](=O)[O-])cc(Cl)cc1[N+](=O)[O-]
-0.23	AttenGpKa training set	1	0	C[NH+](C)c1c(Cl)cc([N+](=O)[O-])cc1Cl	CN(C)c1c(Cl)cc([N+](=O)[O-])cc1Cl	mol1023	CN(C)c1c(Cl)cc([N+](=O)[O-])cc1Cl
8.2	AttenGpKa training set	0	-1	O=C(Nc1cccc([N+](=O)[O-])c1)C(F)(F)F	O=C([N-]c1cccc([N+](=O)[O-])c1)C(F)(F)F	mol23985	O=C(Nc1cccc([N+](=O)[O-])c1)C(F)(F)F
-3.67	AttenGpKa training set	1	0	N#CCC[NH2+]c1c([N+](=O)[O-])cccc1[N+](=O)[O-]	N#CCCNc1c([N+](=O)[O-])cccc1[N+](=O)[O-]	mol23986	N#CCCNc1c([N+](=O)[O-])cccc1[N+](=O)[O-]
-1.2	AttenGpKa training set	1	0	Clc1ccc([NH2+]c2cccc(Cl)c2)cc1	Clc1ccc(Nc2cccc(Cl)c2)cc1	mol23988	Clc1ccc(Nc2cccc(Cl)c2)cc1
-0.8	AttenGpKa training set	1	0	FC(F)(F)c1cccc([NH2+]c2ccccc2)c1	FC(F)(F)c1cccc(Nc2ccccc2)c1	mol23990	FC(F)(F)c1cccc(Nc2ccccc2)c1
-4.81	AttenGpKa training set	1	0	C[NH2+]c1c([N+](=O)[O-])cc(C(C)=O)cc1[N+](=O)[O-]	CNc1c([N+](=O)[O-])cc(C(C)=O)cc1[N+](=O)[O-]	mol23992	CNc1c([N+](=O)[O-])cc(C(C)=O)cc1[N+](=O)[O-]
0.21	AttenGpKa training set	1	0	CC[NH+](CC)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	CCN(CC)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	mol1024	CCN(CC)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
-3.63	AttenGpKa training set	3	2	Cc1ccc(/[NH+]=[NH+]/c2ccc([NH+](C)C)cc2)cc1	Cc1ccc(/[NH+]=N/c2ccc([NH+](C)C)cc2)cc1,Cc1ccc(/N=[NH+]/c2ccc([NH+](C)C)cc2)cc1,Cc1ccc(/[NH+]=[NH+]/c2ccc(N(C)C)cc2)cc1	mol3403	Cc1ccc(/N=N/c2ccc(N(C)C)cc2)cc1
3.1	AttenGpKa training set	2	1	C[n+]1ccccc1/C=C/c1ccc([NH+](C)C)cc1	CN(C)c1ccc(/C=C/c2cccc[n+]2C)cc1	mol23999	CN(C)c1ccc(/C=C/c2cccc[n+]2C)cc1
7.9	AttenGpKa training set	1	0	CN(C)c1ccccc1-c1ccccc1[NH+](C)C	CN(C)c1ccccc1-c1ccccc1N(C)C	mol24001	CN(C)c1ccccc1-c1ccccc1N(C)C
-4.44	AttenGpKa training set	1	0	C[NH2+]c1c([N+](=O)[O-])cc(C(=O)O)cc1[N+](=O)[O-]	CNc1c([N+](=O)[O-])cc(C(=O)O)cc1[N+](=O)[O-],C[NH2+]c1c([N+](=O)[O-])cc(C(=O)[O-])cc1[N+](=O)[O-]	mol24002	CNc1c([N+](=O)[O-])cc(C(=O)O)cc1[N+](=O)[O-]
-5.78	AttenGpKa training set	1	0	[2H]C([2H])([2H])[NH2+]c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	[2H]C([2H])([2H])Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	mol24004	[2H]C([2H])([2H])Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
-5.83	AttenGpKa training set	1	0	C[NH2+]c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	CNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	mol6060	CNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
-9.365	AttenGpKa training set	1	0	Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c([NH3+])c1[N+](=O)[O-]	Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(N)c1[N+](=O)[O-]	mol6061	Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(N)c1[N+](=O)[O-]
4.62	AttenGpKa training set	1	0	COc1ccc(C(=O)Nc2ccc([NH3+])cc2)cc1	COc1ccc(C(=O)Nc2ccc(N)cc2)cc1	mol11974	COc1ccc(C(=O)Nc2ccc(N)cc2)cc1
2.99	AttenGpKa training set	1	0	COc1ccc(NC(=O)c2ccc([NH3+])cc2)cc1	COc1ccc(NC(=O)c2ccc(N)cc2)cc1	mol24008	COc1ccc(NC(=O)c2ccc(N)cc2)cc1
12.3	AttenGpKa training set	1	0	C/[NH+]=C1\CCCc2oc3cccc(N(C)C)c3c21,C/N=C1\CCCc2oc3cccc([NH+](C)C)c3c21	C/N=C1\CCCc2oc3cccc(N(C)C)c3c21	mol24010	C/N=C1\CCCc2oc3cccc(N(C)C)c3c21
2.75	AttenGpKa training set	1	0	[NH3+]c1cccc2c3ccccc3c3ccccc3c12	Nc1cccc2c3ccccc3c3ccccc3c12	mol24014	Nc1cccc2c3ccccc3c3ccccc3c12
3.7	AttenGpKa training set	1	0	[NH3+]c1ccc2c3ccccc3c3ccccc3c2c1	Nc1ccc2c3ccccc3c3ccccc3c2c1	mol24015	Nc1ccc2c3ccccc3c3ccccc3c2c1
3.16	AttenGpKa training set	1	0	Nc1ccc([NH+](C(F)(F)F)C(F)(F)F)cc1,[NH3+]c1ccc(N(C(F)(F)F)C(F)(F)F)cc1	Nc1ccc(N(C(F)(F)F)C(F)(F)F)cc1	mol24025	Nc1ccc(N(C(F)(F)F)C(F)(F)F)cc1
3.31	AttenGpKa training set	1	0	Nc1cccc([NH+](C(F)(F)F)C(F)(F)F)c1,[NH3+]c1cccc(N(C(F)(F)F)C(F)(F)F)c1	Nc1cccc(N(C(F)(F)F)C(F)(F)F)c1	mol24026	Nc1cccc(N(C(F)(F)F)C(F)(F)F)c1
4.7	AttenGpKa training set	1	0	COc1cc(N)ccc1-c1ccc([NH3+])cc1OC	COc1cc(N)ccc1-c1ccc(N)cc1OC	mol24027	COc1cc(N)ccc1-c1ccc(N)cc1OC
6.5	AttenGpKa training set	1	0	c1cc([NH+]2CCCCC2)ccc1N1CCCCC1	c1cc(N2CCCCC2)ccc1N1CCCCC1	mol14815	c1cc(N2CCCCC2)ccc1N1CCCCC1
-3.12	AttenGpKa training set	1	0	C[NH+](C)c1c([N+](=O)[O-])cc(Cl)cc1[N+](=O)[O-]	CN(C)c1c([N+](=O)[O-])cc(Cl)cc1[N+](=O)[O-]	mol6008	CN(C)c1c([N+](=O)[O-])cc(Cl)cc1[N+](=O)[O-]
-3.91	AttenGpKa training set	1	0	c1ccc([NH+](c2ccccc2)c2ccccc2)cc1	c1ccc(N(c2ccccc2)c2ccccc2)cc1	mol6031	c1ccc(N(c2ccccc2)c2ccccc2)cc1
4.54	AttenGpKa training set	1	0	[NH3+]c1ccc(NC(=O)c2ccc(Cl)cc2)cc1	Nc1ccc(NC(=O)c2ccc(Cl)cc2)cc1	mol11915	Nc1ccc(NC(=O)c2ccc(Cl)cc2)cc1
2.75	AttenGpKa training set	1	0	[NH3+]c1ccc(C(=O)Nc2ccc(Cl)cc2)cc1	Nc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1	mol24029	Nc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1
6.7	AttenGpKa training set	1	0	c1cc([NH+]2CCCCC2)ccc1N1CCOCC1,c1cc([NH+]2CCOCC2)ccc1N1CCCCC1	c1cc(N2CCOCC2)ccc1N1CCCCC1	mol14830	c1cc(N2CCOCC2)ccc1N1CCCCC1
4.37	AttenGpKa training set	1	0	[NH3+]c1cccc(-c2ccc(Br)cc2)c1	Nc1cccc(-c2ccc(Br)cc2)c1	mol24031	Nc1cccc(-c2ccc(Br)cc2)c1
-0.1795	AttenGpKa training set	1	0	Brc1cccc([NH2+]c2ccccc2)c1	Brc1cccc(Nc2ccccc2)c1	mol24032	Brc1cccc(Nc2ccccc2)c1
3.84	AttenGpKa training set	1	0	CS(=O)(=O)c1ccc(-c2ccc([NH3+])cc2)cc1	CS(=O)(=O)c1ccc(-c2ccc(N)cc2)cc1	mol24033	CS(=O)(=O)c1ccc(-c2ccc(N)cc2)cc1
3.97	AttenGpKa training set	1	0	CS(=O)(=O)c1cccc(-c2ccc([NH3+])cc2)c1	CS(=O)(=O)c1cccc(-c2ccc(N)cc2)c1	mol24034	CS(=O)(=O)c1cccc(-c2ccc(N)cc2)c1
-2.5	AttenGpKa training set	1	0	CS(=O)(=O)c1ccc([NH2+]c2ccccc2)cc1	CS(=O)(=O)c1ccc(Nc2ccccc2)cc1	mol24035	CS(=O)(=O)c1ccc(Nc2ccccc2)cc1
4.2	AttenGpKa training set	1	0	c1cc([NH+]2CCOCC2)ccc1N1CCOCC1	c1cc(N2CCOCC2)ccc1N1CCOCC1	mol14819	c1cc(N2CCOCC2)ccc1N1CCOCC1
1.44	AttenGpKa training set	1	0	[NH3+]c1cc(Br)ccc1Br	Nc1cc(Br)ccc1Br	mol1664	Nc1cc(Br)ccc1Br
0.46	AttenGpKa training set	1	0	[NH3+]c1c(Br)cccc1Br	Nc1c(Br)cccc1Br	mol1014	Nc1c(Br)cccc1Br
2.34	AttenGpKa training set	1	0	[NH3+]c1cc(Br)cc(Br)c1	Nc1cc(Br)cc(Br)c1	mol1015	Nc1cc(Br)cc(Br)c1
1.87	AttenGpKa training set	1	0	[NH3+]c1ccc(Br)cc1Br	Nc1ccc(Br)cc1Br	mol2066	Nc1ccc(Br)cc1Br
2.93	AttenGpKa training set	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-]
3.43	AttenGpKa training set	1	0	Nc1ccc(-c2ccc([NH3+])cc2Cl)c(Cl)c1	Nc1ccc(-c2ccc(N)cc2Cl)c(Cl)c1	mol24041	Nc1ccc(-c2ccc(N)cc2Cl)c(Cl)c1
-2.21	AttenGpKa training set	1	0	O=[N+]([O-])c1ccc([NH+]2CCOCC2)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc(N2CCOCC2)c([N+](=O)[O-])c1	mol24043	O=[N+]([O-])c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
-4.77	AttenGpKa training set	1	0	C[NH+](C)c1c([N+](=O)[O-])cc(C(=O)O)cc1[N+](=O)[O-]	C[NH+](C)c1c([N+](=O)[O-])cc(C(=O)[O-])cc1[N+](=O)[O-],CN(C)c1c([N+](=O)[O-])cc(C(=O)O)cc1[N+](=O)[O-]	mol24052	CN(C)c1c([N+](=O)[O-])cc(C(=O)O)cc1[N+](=O)[O-]
-2.13	AttenGpKa training set	2	1	COc1ccc(/[NH+]=[NH+]/c2ccc(N(C)C)cc2)cc1,COc1ccc(/N=[NH+]/c2ccc([NH+](C)C)cc2)cc1,COc1ccc(/[NH+]=N/c2ccc([NH+](C)C)cc2)cc1	COc1ccc(/N=[NH+]/c2ccc(N(C)C)cc2)cc1,COc1ccc(/N=N/c2ccc([NH+](C)C)cc2)cc1	mol3401	COc1ccc(/N=N/c2ccc(N(C)C)cc2)cc1
-5.384	AttenGpKa training set	1	0	C[NH+](C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	mol3349	CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
4.48	AttenGpKa training set	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
2.34	AttenGpKa training set	1	0	[NH3+]c1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1	Nc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1	mol24058	Nc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
3.24	AttenGpKa training set	1	0	[NH3+]c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1	Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1	mol24068	Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
3.18	AttenGpKa training set	1	0	[NH3+]c1ccccc1C(O)(C(F)(F)F)C(F)(F)F	Nc1ccccc1C(O)(C(F)(F)F)C(F)(F)F	mol24069	Nc1ccccc1C(O)(C(F)(F)F)C(F)(F)F
3.6	AttenGpKa training set	1	0	[NH3+]c1cccc(C(O)(C(F)(F)F)C(F)(F)F)c1	Nc1cccc(C(O)(C(F)(F)F)C(F)(F)F)c1	mol24070	Nc1cccc(C(O)(C(F)(F)F)C(F)(F)F)c1
-5.2	AttenGpKa training set	1	0	O=[N+]([O-])c1ccc([NH2+]c2cccc([N+](=O)[O-])c2)cc1	O=[N+]([O-])c1ccc(Nc2cccc([N+](=O)[O-])c2)cc1	mol24071	O=[N+]([O-])c1ccc(Nc2cccc([N+](=O)[O-])c2)cc1
-4.72	AttenGpKa training set	3	2	C[NH+](C)c1ccc(/[NH+]=[NH+]/c2ccc(Cl)cc2)cc1	CN(C)c1ccc(/[NH+]=[NH+]/c2ccc(Cl)cc2)cc1,C[NH+](C)c1ccc(/[NH+]=N/c2ccc(Cl)cc2)cc1,C[NH+](C)c1ccc(/N=[NH+]/c2ccc(Cl)cc2)cc1	mol3395	CN(C)c1ccc(/N=N/c2ccc(Cl)cc2)cc1
-3.54	AttenGpKa training set	1	0	[NH3+]c1c([N+](=O)[O-])cc(Br)cc1[N+](=O)[O-]	Nc1c([N+](=O)[O-])cc(Br)cc1[N+](=O)[O-]	mol24077	Nc1c([N+](=O)[O-])cc(Br)cc1[N+](=O)[O-]
-6.64	AttenGpKa training set	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-]
-9.75	AttenGpKa training set	1	0	CS(=O)(=O)c1cc([N+](=O)[O-])c([NH3+])c([N+](=O)[O-])c1	CS(=O)(=O)c1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1	mol24078	CS(=O)(=O)c1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1
2.0	AttenGpKa training set	1	0	[NH3+]c1ccccc1C(F)(C(F)(F)F)C(F)(F)F	Nc1ccccc1C(F)(C(F)(F)F)C(F)(F)F	mol24079	Nc1ccccc1C(F)(C(F)(F)F)C(F)(F)F
2.69	AttenGpKa training set	1	0	[NH3+]c1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1	Nc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1	mol24080	Nc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1
3.11	AttenGpKa training set	1	0	[NH3+]c1cccc(C(F)(C(F)(F)F)C(F)(F)F)c1	Nc1cccc(C(F)(C(F)(F)F)C(F)(F)F)c1	mol24081	Nc1cccc(C(F)(C(F)(F)F)C(F)(F)F)c1
-2.59	AttenGpKa training set	1	0	C[NH+](C)c1c([N+](=O)[O-])cc([N+](=O)[O-])c2ccccc12	CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])c2ccccc12	mol6280	CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])c2ccccc12
-11.105	AttenGpKa training set	1	0	[NH3+]c1c([N+](=O)[O-])cc([N+](=O)[O-])c(Cl)c1[N+](=O)[O-]	Nc1c([N+](=O)[O-])cc([N+](=O)[O-])c(Cl)c1[N+](=O)[O-]	mol6012	Nc1c([N+](=O)[O-])cc([N+](=O)[O-])c(Cl)c1[N+](=O)[O-]
7.77	AttenGpKa training set	0	-1	Cc1ccc([N+](=O)[O-])c(C)c1NC(=O)C(F)(F)F	Cc1ccc([N+](=O)[O-])c(C)c1[N-]C(=O)C(F)(F)F	mol24085	Cc1ccc([N+](=O)[O-])c(C)c1NC(=O)C(F)(F)F
2.87	AttenGpKa training set	1	0	Cc1c(Br)cc([NH3+])cc1Br	Cc1c(Br)cc(N)cc1Br	mol2396	Cc1c(Br)cc(N)cc1Br
0.69	AttenGpKa training set	1	0	Cc1cc(Br)c([NH3+])c(Br)c1	Cc1cc(Br)c(N)c(Br)c1	mol1017	Cc1cc(Br)c(N)c(Br)c1
3.2	AttenGpKa training set	1	0	[NH3+]c1cc(Br)c(O)c(Br)c1	Nc1cc(Br)c(O)c(Br)c1,[NH3+]c1cc(Br)c([O-])c(Br)c1	mol3337	Nc1cc(Br)c(O)c(Br)c1
3.12	AttenGpKa training set	2	1	C[n+]1ccccc1/C=C/C=C/c1ccc([NH+](C)C)cc1	CN(C)c1ccc(/C=C/C=C/c2cccc[n+]2C)cc1	mol24089	CN(C)c1ccc(/C=C/C=C/c2cccc[n+]2C)cc1
9.97	AttenGpKa training set	1	0	c1cc(N2CCCC2)c2c([NH+]3CCCC3)cccc2c1	c1cc(N2CCCC2)c2c(N3CCCC3)cccc2c1	mol14776	c1cc(N2CCCC2)c2c(N3CCCC3)cccc2c1
1.38	AttenGpKa training set	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
2.82	AttenGpKa training set	1	0	[NH3+]c1cc(I)cc2ccccc12	Nc1cc(I)cc2ccccc12	mol1197	Nc1cc(I)cc2ccccc12
3.41	AttenGpKa training set	1	0	[NH3+]c1cc(I)c2ccccc2c1	Nc1cc(I)c2ccccc2c1	mol2429	Nc1cc(I)c2ccccc2c1
-4.39	AttenGpKa training set	1	0	N#CCC[NH2+]c1c([N+](=O)[O-])cc(Cl)cc1[N+](=O)[O-]	N#CCCNc1c([N+](=O)[O-])cc(Cl)cc1[N+](=O)[O-]	mol24099	N#CCCNc1c([N+](=O)[O-])cc(Cl)cc1[N+](=O)[O-]
-6.69	AttenGpKa training set	3	2	C[NH+](C)c1ccc(/[NH+]=[NH+]/c2ccc([N+](=O)[O-])cc2)cc1	CN(C)c1ccc(/[NH+]=[NH+]/c2ccc([N+](=O)[O-])cc2)cc1,C[NH+](C)c1ccc(/N=[NH+]/c2ccc([N+](=O)[O-])cc2)cc1,C[NH+](C)c1ccc(/[NH+]=N/c2ccc([N+](=O)[O-])cc2)cc1	mol3404	CN(C)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1
12.7	AttenGpKa training set	1	0	CCN(CC)c1cccc2cccc([NH+](CC)CC)c12	CCN(CC)c1cccc2cccc(N(CC)CC)c12	mol24103	CCN(CC)c1cccc2cccc(N(CC)CC)c12
-7.11	AttenGpKa training set	1	0	O=[N+]([O-])c1cc([N+](=O)[O-])c([NH2+]CCO)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc([N+](=O)[O-])c(NCCO)c([N+](=O)[O-])c1	mol24104	O=[N+]([O-])c1cc([N+](=O)[O-])c(NCCO)c([N+](=O)[O-])c1
-6.19	AttenGpKa training set	1	0	C[NH+](c1ccccc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	CN(c1ccccc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	mol6055	CN(c1ccccc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
1.42	AttenGpKa training set	1	0	c1ccc(/N=N/c2ccc([NH2+]c3ccccc3)cc2)cc1,c1ccc(/N=[NH+]/c2ccc(Nc3ccccc3)cc2)cc1	c1ccc(/N=N/c2ccc(Nc3ccccc3)cc2)cc1	mol3390	c1ccc(/N=N/c2ccc(Nc3ccccc3)cc2)cc1
1.31	AttenGpKa training set	1	0	c1ccc(/N=[NH+]/N(c2ccccc2)c2ccccc2)cc1,c1ccc(/N=N/[NH+](c2ccccc2)c2ccccc2)cc1	c1ccc(/N=N/N(c2ccccc2)c2ccccc2)cc1	mol24108	c1ccc(/N=N/N(c2ccccc2)c2ccccc2)cc1
4.0	AttenGpKa training set	1	0	c1ccc(C[NH+](Cc2ccccc2)c2ccccc2)cc1	c1ccc(CN(Cc2ccccc2)c2ccccc2)cc1	mol24109	c1ccc(CN(Cc2ccccc2)c2ccccc2)cc1
-2.71	AttenGpKa training set	1	0	C[NH2+]c1c([N+](=O)[O-])cc(Br)cc1[N+](=O)[O-]	CNc1c([N+](=O)[O-])cc(Br)cc1[N+](=O)[O-]	mol24113	CNc1c([N+](=O)[O-])cc(Br)cc1[N+](=O)[O-]
-5.61	AttenGpKa training set	1	0	C[NH2+]c1c([N+](=O)[O-])cc(S(C)(=O)=O)cc1[N+](=O)[O-]	CNc1c([N+](=O)[O-])cc(S(C)(=O)=O)cc1[N+](=O)[O-]	mol24114	CNc1c([N+](=O)[O-])cc(S(C)(=O)=O)cc1[N+](=O)[O-]
2.98	AttenGpKa training set	1	0	COc1c(Br)cc([NH3+])cc1Br	COc1c(Br)cc(N)cc1Br	mol1016	COc1c(Br)cc(N)cc1Br
-6.01	AttenGpKa training set	1	0	N#CCC[NH2+]c1c([N+](=O)[O-])cc(C(=O)O)cc1[N+](=O)[O-]	N#CCCNc1c([N+](=O)[O-])cc(C(=O)O)cc1[N+](=O)[O-],N#CCC[NH2+]c1c([N+](=O)[O-])cc(C(=O)[O-])cc1[N+](=O)[O-]	mol24121	N#CCCNc1c([N+](=O)[O-])cc(C(=O)O)cc1[N+](=O)[O-]
-7.83	AttenGpKa training set	1	0	N#CCC[NH2+]c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	N#CCCNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	mol6014	N#CCCNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
-3.55	AttenGpKa training set	3	2	C[NH+](C)c1ccc(/[NH+]=[NH+]/c2ccc(C(C)(C)C)cc2)cc1	CN(C)c1ccc(/[NH+]=[NH+]/c2ccc(C(C)(C)C)cc2)cc1,C[NH+](C)c1ccc(/N=[NH+]/c2ccc(C(C)(C)C)cc2)cc1,C[NH+](C)c1ccc(/[NH+]=N/c2ccc(C(C)(C)C)cc2)cc1	mol24127	CN(C)c1ccc(/N=N/c2ccc(C(C)(C)C)cc2)cc1
-4.5	AttenGpKa training set	1	0	O=[N+]([O-])c1ccc([NH2+]c2cccc(C(F)(F)F)c2)cc1	O=[N+]([O-])c1ccc(Nc2cccc(C(F)(F)F)c2)cc1	mol24128	O=[N+]([O-])c1ccc(Nc2cccc(C(F)(F)F)c2)cc1
9.4	AttenGpKa training set	1	0	CN(C)c1cccc2c1-c1c(cccc1[NH+](C)C)COC2	CN(C)c1cccc2c1-c1c(cccc1N(C)C)COC2	mol24133	CN(C)c1cccc2c1-c1c(cccc1N(C)C)COC2
-5.71	AttenGpKa training set	1	0	CC[NH+](CC)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	CCN(CC)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	mol6027	CCN(CC)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
-6.52	AttenGpKa training set	1	0	O=[N+]([O-])c1cc([N+](=O)[O-])c([NH2+]CCCO)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc([N+](=O)[O-])c(NCCCO)c([N+](=O)[O-])c1	mol24144	O=[N+]([O-])c1cc([N+](=O)[O-])c(NCCCO)c([N+](=O)[O-])c1
1.97	AttenGpKa training set	2	1	C[n+]1c(/C=C/c2ccc([NH+](C)C)cc2)ccc2ccccc21	CN(C)c1ccc(/C=C/c2ccc3ccccc3[n+]2C)cc1	mol24148	CN(C)c1ccc(/C=C/c2ccc3ccccc3[n+]2C)cc1
7.49	AttenGpKa training set	1	0	c1cc(N2CCOCC2)c2c([NH+]3CCOCC3)cccc2c1	c1cc(N2CCOCC2)c2c(N3CCOCC3)cccc2c1	mol15067	c1cc(N2CCOCC2)c2c(N3CCOCC3)cccc2c1
4.9	AttenGpKa training set	1	0	Cc1cc(C(c2ccc(N)cc2)c2ccc(N)cc2)ccc1[NH3+],Cc1cc(C(c2ccc(N)cc2)c2ccc([NH3+])cc2)ccc1N	Cc1cc(C(c2ccc(N)cc2)c2ccc(N)cc2)ccc1N	mol15667	Cc1cc(C(c2ccc(N)cc2)c2ccc(N)cc2)ccc1N
3.8	AttenGpKa training set	3	2	Cc1cc(C(c2ccc([NH3+])cc2)c2ccc([NH3+])cc2)ccc1[NH3+]	Cc1cc(C(c2ccc([NH3+])cc2)c2ccc([NH3+])cc2)ccc1N,Cc1cc(C(c2ccc(N)cc2)c2ccc([NH3+])cc2)ccc1[NH3+]	mol15667	Cc1cc(C(c2ccc(N)cc2)c2ccc(N)cc2)ccc1N
2.6	AttenGpKa training set	3	2	Cc1cc(C(c2ccc([NH3+])cc2)c2ccc([NH3+])cc2)ccc1[NH3+]	Cc1cc(C(c2ccc([NH3+])cc2)c2ccc([NH3+])cc2)ccc1N,Cc1cc(C(c2ccc(N)cc2)c2ccc([NH3+])cc2)ccc1[NH3+]	mol15667	Cc1cc(C(c2ccc(N)cc2)c2ccc(N)cc2)ccc1N
-10.855	AttenGpKa training set	1	0	[NH3+]c1c([N+](=O)[O-])cc([N+](=O)[O-])c(Br)c1[N+](=O)[O-]	Nc1c([N+](=O)[O-])cc([N+](=O)[O-])c(Br)c1[N+](=O)[O-]	mol5999	Nc1c([N+](=O)[O-])cc([N+](=O)[O-])c(Br)c1[N+](=O)[O-]
-4.21	AttenGpKa training set	1	0	C[NH+](c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1	CN(c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1	mol5998	CN(c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1
3.12	AttenGpKa training set	1	0	[NH3+]c1cccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1	Nc1cccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1	mol24182	Nc1cccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
-7.14	AttenGpKa training set	1	0	CS(=O)(=O)c1cc([N+](=O)[O-])c([NH2+]CCC#N)c([N+](=O)[O-])c1	CS(=O)(=O)c1cc([N+](=O)[O-])c(NCCC#N)c([N+](=O)[O-])c1	mol24183	CS(=O)(=O)c1cc([N+](=O)[O-])c(NCCC#N)c([N+](=O)[O-])c1
8.05	AttenGpKa training set	1	0	COc1cc(N)c2c(c1OC)[C@]13CC[NH+](C)[C@H](C2)[C@@H]1C=C[C@H](O)C3,COc1cc([NH3+])c2c(c1OC)[C@]13CCN(C)[C@H](C2)[C@@H]1C=C[C@H](O)C3	COc1cc(N)c2c(c1OC)[C@]13CCN(C)[C@H](C2)[C@@H]1C=C[C@H](O)C3	mol24184	COc1cc(N)c2c(c1OC)[C@]13CCN(C)[C@H](C2)[C@@H]1C=C[C@H](O)C3
2.63	AttenGpKa training set	2	1	C[n+]1c(/C=C/C=C/c2ccc([NH+](C)C)cc2)ccc2ccccc21	CN(C)c1ccc(/C=C/C=C/c2ccc3ccccc3[n+]2C)cc1	mol24186	CN(C)c1ccc(/C=C/C=C/c2ccc3ccccc3[n+]2C)cc1
8.73	AttenGpKa training set	-2	-3	Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c12,Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc([O-])c12,Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc([O-])c12,[NH3+]c1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c12	Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c12	mol3533	Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12
4.11	AttenGpKa training set	-1	-2	Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc(O)c12,Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc([O-])c12,[NH3+]c1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc([O-])c12,[NH3+]c1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc([O-])c12,[NH3+]c1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c12,Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc(O)c12	Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c12,Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc([O-])c12,Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc([O-])c12,[NH3+]c1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c12	mol3533	Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12
1.69	AttenGpKa training set	1	0	CC(C)Nc1ccc([NH2+]C(C)C)c2c1C(=O)c1ccccc1C2=O	CC(C)Nc1ccc(NC(C)C)c2c1C(=O)c1ccccc1C2=O	mol24192	CC(C)Nc1ccc(NC(C)C)c2c1C(=O)c1ccccc1C2=O
-0.595	AttenGpKa training set	1	0	[NH3+]c1c(Br)cc(Br)cc1Br	Nc1c(Br)cc(Br)cc1Br	mol24194	Nc1c(Br)cc(Br)cc1Br
-6.29	AttenGpKa training set	1	0	CC(C[NH2+]c1c([N+](=O)[O-])cc(F)cc1[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	CC(CNc1c([N+](=O)[O-])cc(F)cc1[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	mol24202	CC(CNc1c([N+](=O)[O-])cc(F)cc1[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
3.19	AttenGpKa training set	1	0	Nc1ccc(-c2ccc([NH3+])cc2Br)c(Br)c1	Nc1ccc(-c2ccc(N)cc2Br)c(Br)c1	mol24209	Nc1ccc(-c2ccc(N)cc2Br)c(Br)c1
-6.93	AttenGpKa training set	1	0	C[NH+](c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	CN(c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	mol5997	CN(c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
-4.94	AttenGpKa training set	3	2	C[NH+](C)c1ccc(/[NH+]=[NH+]/c2ccc(I)cc2)cc1	CN(C)c1ccc(/[NH+]=[NH+]/c2ccc(I)cc2)cc1,C[NH+](C)c1ccc(/[NH+]=N/c2ccc(I)cc2)cc1,C[NH+](C)c1ccc(/N=[NH+]/c2ccc(I)cc2)cc1	mol3400	CN(C)c1ccc(/N=N/c2ccc(I)cc2)cc1
-8.78	AttenGpKa training set	1	0	CC(C[NH2+]c1c([N+](=O)[O-])cc(C(=O)O)cc1[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	CC(CNc1c([N+](=O)[O-])cc(C(=O)O)cc1[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],CC(C[NH2+]c1c([N+](=O)[O-])cc(C(=O)[O-])cc1[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	mol24218	CC(CNc1c([N+](=O)[O-])cc(C(=O)O)cc1[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
-10.56	AttenGpKa training set	1	0	C[NH+](c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	CN(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	mol6054	CN(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
0.43	AttenGpKa training set	1	0	O=[N+]([O-])c1ccc(/N=[NH+]/c2ccc(Nc3ccc([N+](=O)[O-])cc3)cc2)cc1,O=[N+]([O-])c1ccc(/N=N/c2ccc([NH2+]c3ccc([N+](=O)[O-])cc3)cc2)cc1	O=[N+]([O-])c1ccc(/N=N/c2ccc(Nc3ccc([N+](=O)[O-])cc3)cc2)cc1	mol24221	O=[N+]([O-])c1ccc(/N=N/c2ccc(Nc3ccc([N+](=O)[O-])cc3)cc2)cc1
2.86	AttenGpKa training set	2	1	CN(C)c1ccc(/C=C/c2cccc(/C=C/c3ccc([NH+](C)C)cc3)[n+]2C)cc1	CN(C)c1ccc(/C=C/c2cccc(/C=C/c3ccc(N(C)C)cc3)[n+]2C)cc1	mol24232	CN(C)c1ccc(/C=C/c2cccc(/C=C/c3ccc(N(C)C)cc3)[n+]2C)cc1
-7.93	AttenGpKa training set	1	0	O=[N+]([O-])c1cc([N+](=O)[O-])c([NH2+]CCC(Cl)([N+](=O)[O-])[N+](=O)[O-])c([N+](=O)[O-])c1	O=[N+]([O-])c1cc([N+](=O)[O-])c(NCCC(Cl)([N+](=O)[O-])[N+](=O)[O-])c([N+](=O)[O-])c1	mol24233	O=[N+]([O-])c1cc([N+](=O)[O-])c(NCCC(Cl)([N+](=O)[O-])[N+](=O)[O-])c([N+](=O)[O-])c1
-8.17	AttenGpKa training set	1	0	C[NH+](c1ccc(Br)c(Br)c1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	CN(c1ccc(Br)c(Br)c1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	mol24240	CN(c1ccc(Br)c(Br)c1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
-8.17	AttenGpKa training set	1	0	C[NH+](c1ccc(Br)cc1Br)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	CN(c1ccc(Br)cc1Br)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	mol24241	CN(c1ccc(Br)cc1Br)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
-7.83	AttenGpKa training set	1	0	O=[N+]([O-])c1cc([N+](=O)[O-])c([NH2+]CCC(Br)([N+](=O)[O-])[N+](=O)[O-])c([N+](=O)[O-])c1	O=[N+]([O-])c1cc([N+](=O)[O-])c(NCCC(Br)([N+](=O)[O-])[N+](=O)[O-])c([N+](=O)[O-])c1	mol24244	O=[N+]([O-])c1cc([N+](=O)[O-])c(NCCC(Br)([N+](=O)[O-])[N+](=O)[O-])c([N+](=O)[O-])c1
8.89	AttenGpKa training set	1	0	[NH3+]Cc1ccco1	NCc1ccco1	mol670	NCc1ccco1
9.365	AttenGpKa training set	1	0	[NH3+]Cc1ccccc1	NCc1ccccc1	mol1157	NCc1ccccc1
8.92	AttenGpKa training set	1	0	[NH3+]Cc1cccs1	NCc1cccs1	mol3896	NCc1cccs1
9.59	AttenGpKa training set	1	0	C[C@H]([NH3+])c1ccccc1	C[C@H](N)c1ccccc1	mol3413	CC(N)c1ccccc1
9.46	AttenGpKa training set	1	0	Cc1ccc(C[NH3+])cc1	Cc1ccc(CN)cc1	mol2562	Cc1ccc(CN)cc1
9.655	AttenGpKa training set	1	0	C[NH2+]Cc1ccccc1	CNCc1ccccc1	mol1896	CNCc1ccccc1
9.826666667	AttenGpKa training set	1	0	[NH3+]CCc1ccccc1	NCCc1ccccc1	mol2083	NCCc1ccccc1
9.4	AttenGpKa training set	1	0	Cc1cccc(C[NH3+])c1	Cc1cccc(CN)c1	mol1895	Cc1cccc(CN)c1
9.23	AttenGpKa training set	1	0	Cc1ccccc1C[NH3+]	Cc1ccccc1CN	mol2099	Cc1ccccc1CN
9.76	AttenGpKa training set	1	0	NCc1ccc([NH3+])cc1,Nc1ccc(C[NH3+])cc1	NCc1ccc(N)cc1	mol13584	NCc1ccc(N)cc1
9.55	AttenGpKa training set	1	0	NCc1cccc([NH3+])c1,Nc1cccc(C[NH3+])c1	NCc1cccc(N)c1	mol24249	NCc1cccc(N)c1
6.6	AttenGpKa training set	1	0	[NH3+][C@@H](O)c1ccccc1	N[C@@H](O)c1ccccc1	mol24250	NC(O)c1ccccc1
9.03	AttenGpKa training set	1	0	[NH3+]Cc1cccc(F)c1	NCc1cccc(F)c1	mol1554	NCc1cccc(F)c1
9.305	AttenGpKa training set	1	0	[NH3+]Cc1ccc(F)cc1	NCc1ccc(F)cc1	mol2513	NCc1ccc(F)cc1
8.52	AttenGpKa training set	1	0	N#Cc1ccc(C[NH3+])cc1	N#Cc1ccc(CN)cc1	mol1547	N#Cc1ccc(CN)cc1
10.38	AttenGpKa training set	1	0	CC(C)([NH3+])c1ccccc1	CC(C)(N)c1ccccc1	mol1117	CC(C)(N)c1ccccc1
8.956666667	AttenGpKa training set	1	0	C[NH+](C)Cc1ccccc1	CN(C)Cc1ccccc1	mol2260	CN(C)Cc1ccccc1
10.14	AttenGpKa training set	1	0	C[NH2+]CCc1ccccc1	CNCCc1ccccc1	mol2096	CNCCc1ccccc1
9.68	AttenGpKa training set	1	0	CC[NH2+]Cc1ccccc1	CCNCc1ccccc1	mol2098	CCNCc1ccccc1
10.2	AttenGpKa training set	1	0	[NH3+]CCCc1ccccc1	NCCCc1ccccc1	mol2088	NCCCc1ccccc1
9.94	AttenGpKa training set	1	0	C[C@@H](C[NH3+])c1ccccc1	C[C@@H](CN)c1ccccc1	mol3427	CC(CN)c1ccccc1
10.05	AttenGpKa training set	1	0	NCCc1ccc([NH3+])cc1,Nc1ccc(CC[NH3+])cc1	NCCc1ccc(N)cc1	mol24252	NCCc1ccc(N)cc1
9.515	AttenGpKa training set	1	0	[NH3+]CCc1cccc(O)c1	NCCc1cccc(O)c1,[NH3+]CCc1cccc([O-])c1	mol6093	NCCc1cccc(O)c1
10.54	AttenGpKa training set	0	-1	NCCc1cccc(O)c1,[NH3+]CCc1cccc([O-])c1	NCCc1cccc([O-])c1	mol6093	NCCc1cccc(O)c1
9.75	AttenGpKa training set	1	0	COc1ccccc1C[NH3+]	COc1ccccc1CN	mol1168	COc1ccccc1CN
9.29	AttenGpKa training set	1	0	[NH3+]Cc1cccc(CO)c1	NCc1cccc(CO)c1	mol24253	NCc1cccc(CO)c1
9.19	AttenGpKa training set	1	0	COc1cccc(C[NH3+])c1	COc1cccc(CN)c1	mol2561	COc1cccc(CN)c1
9.62	AttenGpKa training set	1	0	[NH3+]CCc1ccc(O)cc1	[NH3+]CCc1ccc([O-])cc1,NCCc1ccc(O)cc1	mol1836	NCCc1ccc(O)cc1
9.77	AttenGpKa training set	1	0	[NH3+]CCc1ccc(O)cc1	[NH3+]CCc1ccc([O-])cc1,NCCc1ccc(O)cc1	mol1836	NCCc1ccc(O)cc1
10.9	AttenGpKa training set	0	-1	[NH3+]CCc1ccc([O-])cc1,NCCc1ccc(O)cc1	NCCc1ccc([O-])cc1	mol1836	NCCc1ccc(O)cc1
8.9	AttenGpKa training set	1	0	[NH3+]C[C@@H](O)c1ccccc1	NC[C@@H](O)c1ccccc1	mol3415	NCC(O)c1ccccc1
9.355	AttenGpKa training set	1	0	[NH3+]CCc1ccccc1O	NCCc1ccccc1O,[NH3+]CCc1ccccc1[O-]	mol6092	NCCc1ccccc1O
10.75	AttenGpKa training set	0	-1	NCCc1ccccc1O,[NH3+]CCc1ccccc1[O-]	NCCc1ccccc1[O-]	mol6092	NCCc1ccccc1O
9.525	AttenGpKa training set	1	0	COc1ccc(C[NH3+])cc1	COc1ccc(CN)cc1	mol2251	COc1ccc(CN)cc1
9.03	AttenGpKa training set	2	1	[NH3+]CCC[n+]1ccccc1	NCCC[n+]1ccccc1	mol24254	NCCC[n+]1ccccc1
8.985	AttenGpKa training set	1	0	[NH3+]Cc1cccc(Cl)c1	NCc1cccc(Cl)c1	mol6255	NCc1cccc(Cl)c1
8.8	AttenGpKa training set	1	0	[NH3+]Cc1ccccc1Cl	NCc1ccccc1Cl	mol2424	NCc1ccccc1Cl
9.14	AttenGpKa training set	1	0	[NH3+]Cc1ccc(Cl)cc1	NCc1ccc(Cl)cc1	mol6256	NCc1ccc(Cl)cc1
9.62	AttenGpKa training set	1	0	CCC[NH2+]Cc1ccccc1	CCCNCc1ccccc1	mol232	CCCNCc1ccccc1
9.79	AttenGpKa training set	1	0	C[C@H]([NH3+])CCc1ccccc1	C[C@H](N)CCc1ccccc1	mol3411	CC(N)CCc1ccccc1
10.4	AttenGpKa training set	1	0	[NH3+]CCCCc1ccccc1	NCCCCc1ccccc1	mol122	NCCCCc1ccccc1
9.69	AttenGpKa training set	1	0	CC(C)[NH2+]Cc1ccccc1	CC(C)NCc1ccccc1	mol6273	CC(C)NCc1ccccc1
10.035	AttenGpKa training set	1	0	C[NH2+][C@@H](C)Cc1ccccc1	CN[C@@H](C)Cc1ccccc1	mol3483	CNC(C)Cc1ccccc1
9.88	AttenGpKa training set	1	0	C[NH2+]C[C@@H](C)c1ccccc1	CNC[C@@H](C)c1ccccc1	mol3484	CNCC(C)c1ccccc1
10.58	AttenGpKa training set	1	0	C[NH2+]CCCc1ccccc1	CNCCCc1ccccc1	mol1875	CNCCCc1ccccc1
9.22	AttenGpKa training set	1	0	Cc1ccc(C[NH+](C)C)cc1	Cc1ccc(CN(C)C)cc1	mol1563	Cc1ccc(CN(C)C)cc1
5.15	AttenGpKa training set	1	0	NC=Nc1[nH+]ccnc1C=O,NC=[NH+]c1nccnc1C=O,NC=Nc1ncc[nH+]c1C=O	NC=Nc1nccnc1C=O	mol3977	NC=Nc1nccnc1C=O
5.17	AttenGpKa training set	1	0	NC=Nc1[nH+]ccnc1C=O,NC=[NH+]c1nccnc1C=O,NC=Nc1ncc[nH+]c1C=O	NC=Nc1nccnc1C=O	mol3977	NC=Nc1nccnc1C=O
9.775	AttenGpKa training set	1	0	C[NH+](C)c1ccc(CN)cc1,CN(C)c1ccc(C[NH3+])cc1	CN(C)c1ccc(CN)cc1	mol24256	CN(C)c1ccc(CN)cc1
9.37	AttenGpKa training set	1	0	[NH3+]Cc1ccc2c(c1)OCO2	NCc1ccc2c(c1)OCO2	mol1169	NCc1ccc2c(c1)OCO2
9.89	AttenGpKa training set	1	0	COc1cccc(CC[NH3+])c1	COc1cccc(CCN)c1	mol6096	COc1cccc(CCN)c1
10.2	AttenGpKa training set	1	0	COc1ccccc1CC[NH3+]	COc1ccccc1CCN	mol6095	COc1ccccc1CCN
9.31	AttenGpKa training set	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
9.31	AttenGpKa training set	1	0	C[NH2+]C[C@@H](O)c1ccccc1	CNC[C@@H](O)c1ccccc1	mol3470	CNCC(O)c1ccccc1
9.97	AttenGpKa training set	1	0	C[NH2+]Cc1ccc(OC)cc1	CNCc1ccc(OC)cc1	mol1559	CNCc1ccc(OC)cc1
9.62	AttenGpKa training set	1	0	C[NH2+]CCc1ccc(O)cc1	C[NH2+]CCc1ccc([O-])cc1,CNCCc1ccc(O)cc1	mol1818	CNCCc1ccc(O)cc1
10.81	AttenGpKa training set	0	-1	C[NH2+]CCc1ccc([O-])cc1,CNCCc1ccc(O)cc1	CNCCc1ccc([O-])cc1	mol1818	CNCCc1ccc(O)cc1
9.92	AttenGpKa training set	1	0	COc1ccc(CC[NH3+])cc1	COc1ccc(CCN)cc1	mol14242	COc1ccc(CCN)cc1
9.36	AttenGpKa training set	1	0	C[NH2+]CCc1cccc(O)c1	CNCCc1cccc(O)c1,C[NH2+]CCc1cccc([O-])c1	mol24257	CNCCc1cccc(O)c1
8.59	AttenGpKa training set	1	0	[NH3+]Cc1ccccc1[N+](=O)[O-]	NCc1ccccc1[N+](=O)[O-]	mol14161	NCc1ccccc1[N+](=O)[O-]
8.49	AttenGpKa training set	1	0	[NH3+]Cc1ccc([N+](=O)[O-])cc1	NCc1ccc([N+](=O)[O-])cc1	mol1562	NCc1ccc([N+](=O)[O-])cc1
8.6	AttenGpKa training set	1	0	[NH3+]Cc1cccc([N+](=O)[O-])c1	NCc1cccc([N+](=O)[O-])c1	mol2185	NCc1cccc([N+](=O)[O-])c1
9.0	AttenGpKa training set	1	0	[NH3+]CCSc1ccccc1	NCCSc1ccccc1	mol233	NCCSc1ccccc1
8.7	AttenGpKa training set	1	0	COc1cccc(C[NH3+])c1O	COc1cccc(CN)c1O,COc1cccc(C[NH3+])c1[O-]	mol1827	COc1cccc(CN)c1O
11.06	AttenGpKa training set	0	-1	COc1cccc(CN)c1O,COc1cccc(C[NH3+])c1[O-]	COc1cccc(CN)c1[O-]	mol1827	COc1cccc(CN)c1O
10.005	AttenGpKa training set	0	-1	COC1=CC(=O)CC=C1CN	COc1cc(=O)[cH-]cc1CN	mol24258	COC1=CC(=O)CC=C1CN
9.145	AttenGpKa training set	1	0	CO[C@H]1C=CC=C(C[NH3+])C1=O	CO[C@H]1C=CC=C(CN)C1=O	mol24259	COC1C=CC=C(CN)C1=O
8.94	AttenGpKa training set	1	0	COc1cc(C[NH3+])ccc1O	COc1cc(CN)ccc1O,COc1cc(C[NH3+])ccc1[O-]	mol1915	COc1cc(CN)ccc1O
10.52	AttenGpKa training set	0	-1	COc1cc(CN)ccc1O,COc1cc(C[NH3+])ccc1[O-]	COc1cc(CN)ccc1[O-]	mol1915	COc1cc(CN)ccc1O
9.57	AttenGpKa training set	0	-1	[NH3+][C@@H](CO)c1ccc([O-])cc1,N[C@@H](CO)c1ccc(O)cc1	N[C@@H](CO)c1ccc([O-])cc1	mol24260	NC(CO)c1ccc(O)cc1
9.66	AttenGpKa training set	0	-1	[NH3+][C@@H](CO)c1ccc([O-])cc1,N[C@@H](CO)c1ccc(O)cc1	N[C@@H](CO)c1ccc([O-])cc1	mol24260	NC(CO)c1ccc(O)cc1
9.56	AttenGpKa training set	0	-1	N[C@@H](CO)c1cccc(O)c1,[NH3+][C@@H](CO)c1cccc([O-])c1	N[C@@H](CO)c1cccc([O-])c1	mol24261	NC(CO)c1cccc(O)c1
9.63	AttenGpKa training set	0	-1	N[C@@H](CO)c1cccc(O)c1,[NH3+][C@@H](CO)c1cccc([O-])c1	N[C@@H](CO)c1cccc([O-])c1	mol24261	NC(CO)c1cccc(O)c1
9.42	AttenGpKa training set	0	-1	N[C@H](CO)c1ccccc1O,[NH3+][C@H](CO)c1ccccc1[O-]	N[C@H](CO)c1ccccc1[O-]	mol24262	NC(CO)c1ccccc1O
9.9	AttenGpKa training set	0	-1	N[C@H](CO)c1ccccc1O,[NH3+][C@H](CO)c1ccccc1[O-]	N[C@H](CO)c1ccccc1[O-]	mol24262	NC(CO)c1ccccc1O
8.91	AttenGpKa training set	1	0	[NH3+]CCc1ccc(O)cc1O	NCCc1ccc(O)cc1O,[NH3+]CCc1ccc(O)cc1[O-],[NH3+]CCc1ccc([O-])cc1O	mol6090	NCCc1ccc(O)cc1O
10.8	AttenGpKa training set	-1	-2	NCCc1ccc([O-])cc1O,NCCc1ccc(O)cc1[O-],[NH3+]CCc1ccc([O-])cc1[O-]	NCCc1ccc([O-])cc1[O-]	mol6090	NCCc1ccc(O)cc1O
11.7	AttenGpKa training set	-1	-2	NCCc1ccc([O-])cc1O,NCCc1ccc(O)cc1[O-],[NH3+]CCc1ccc([O-])cc1[O-]	NCCc1ccc([O-])cc1[O-]	mol6090	NCCc1ccc(O)cc1O
10.52	AttenGpKa training set	0	-1	[NH3+]CCc1ccc(O)c([O-])c1,NCCc1ccc(O)c(O)c1,[NH3+]CCc1ccc([O-])c(O)c1	NCCc1ccc(O)c([O-])c1,NCCc1ccc([O-])c(O)c1,[NH3+]CCc1ccc([O-])c([O-])c1	mol1111	NCCc1ccc(O)c(O)c1
11.98	AttenGpKa training set	-1	-2	NCCc1ccc(O)c([O-])c1,NCCc1ccc([O-])c(O)c1,[NH3+]CCc1ccc([O-])c([O-])c1	NCCc1ccc([O-])c([O-])c1	mol1111	NCCc1ccc(O)c(O)c1
9.05	AttenGpKa training set	1	0	[NH3+]CCc1ccc(O)c(O)c1	[NH3+]CCc1ccc(O)c([O-])c1,NCCc1ccc(O)c(O)c1,[NH3+]CCc1ccc([O-])c(O)c1	mol1111	NCCc1ccc(O)c(O)c1
8.81	AttenGpKa training set	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
8.67	AttenGpKa training set	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
8.89	AttenGpKa training set	1	0	COc1c(O)cccc1C[NH3+]	COc1c(O)cccc1CN,COc1c([O-])cccc1C[NH3+]	mol2569	COc1c(O)cccc1CN
10.54	AttenGpKa training set	0	-1	COc1c(O)cccc1CN,COc1c([O-])cccc1C[NH3+]	COc1c([O-])cccc1CN	mol2569	COc1c(O)cccc1CN
8.52	AttenGpKa training set	1	0	C[NH+](C)Cc1cccc(F)c1	CN(C)Cc1cccc(F)c1	mol24263	CN(C)Cc1cccc(F)c1
8.94	AttenGpKa training set	1	0	C[NH+](C)Cc1ccc(F)cc1	CN(C)Cc1ccc(F)cc1	mol1557	CN(C)Cc1ccc(F)cc1
9.17	AttenGpKa training set	1	0	[NH3+]Cc1ccc2ccccc2c1	NCc1ccc2ccccc2c1	mol24268	NCc1ccc2ccccc2c1
9.4	AttenGpKa training set	1	0	CC(C)(C)c1cccc(C[NH3+])c1	CC(C)(C)c1cccc(CN)c1	mol24269	CC(C)(C)c1cccc(CN)c1
9.99	AttenGpKa training set	1	0	C[C@@H]([NH3+])CCCc1ccccc1	C[C@@H](N)CCCc1ccccc1	mol3428	CC(N)CCCc1ccccc1
10.19	AttenGpKa training set	1	0	CC(C)(C)[NH2+]Cc1ccccc1	CC(C)(C)NCc1ccccc1	mol6254	CC(C)(C)NCc1ccccc1
10.76	AttenGpKa training set	1	0	C[NH2+]CCCCc1ccccc1	CNCCCCc1ccccc1	mol1155	CNCCCCc1ccccc1
10.49	AttenGpKa training set	1	0	[NH3+]CCCCCc1ccccc1	NCCCCCc1ccccc1	mol2085	NCCCCCc1ccccc1
9.4	AttenGpKa training set	1	0	C[C@H](Cc1ccccc1)[NH+](C)C	C[C@H](Cc1ccccc1)N(C)C	mol3459	CC(Cc1ccccc1)N(C)C
9.46	AttenGpKa training set	1	0	CCCC[NH2+]Cc1ccccc1	CCCCNCc1ccccc1	mol12632	CCCCNCc1ccccc1
9.46	AttenGpKa training set	1	0	CC[NH+](CC)Cc1ccccc1	CCN(CC)Cc1ccccc1	mol1163	CCN(CC)Cc1ccccc1
9.45	AttenGpKa training set	1	0	CC(C)(C)c1ccc(C[NH3+])cc1	CC(C)(C)c1ccc(CN)cc1	mol24270	CC(C)(C)c1ccc(CN)cc1
10.38	AttenGpKa training set	1	0	C[NH2+]C(C)(C)Cc1ccccc1	CNC(C)(C)Cc1ccccc1	mol1539	CNC(C)(C)Cc1ccccc1
9.04	AttenGpKa training set	1	0	COc1cccc(C[NH+](C)C)c1	COc1cccc(CN(C)C)c1	mol1558	COc1cccc(CN(C)C)c1
9.74	AttenGpKa training set	1	0	C[NH2+][C@@H](C)[C@H](O)c1ccccc1	CN[C@@H](C)[C@H](O)c1ccccc1	mol6234	CN[C@@H](C)[C@H](O)c1ccccc1
9.51	AttenGpKa training set	0	-1	CN(C)CCc1ccc(O)cc1,C[NH+](C)CCc1ccc([O-])cc1	CN(C)CCc1ccc([O-])cc1	mol2565	CN(C)CCc1ccc(O)cc1
10.15	AttenGpKa training set	0	-1	CN(C)CCc1ccc(O)cc1,C[NH+](C)CCc1ccc([O-])cc1	CN(C)CCc1ccc([O-])cc1	mol2565	CN(C)CCc1ccc(O)cc1
9.14	AttenGpKa training set	1	0	C[C@H]([NH3+])CCc1ccc(O)cc1	C[C@H](N)CCc1ccc(O)cc1,C[C@H]([NH3+])CCc1ccc([O-])cc1	mol3412	CC(N)CCc1ccc(O)cc1
9.53	AttenGpKa training set	1	0	COc1ccc(C[C@H](C)[NH3+])cc1	COc1ccc(C[C@H](C)N)cc1	mol3433	COc1ccc(CC(C)N)cc1
9.58	AttenGpKa training set	1	0	C[NH2+][C@@H](C)[C@H](O)c1ccccc1	CN[C@@H](C)[C@H](O)c1ccccc1	mol110	CNC(C)C(O)c1ccccc1
9.73	AttenGpKa training set	1	0	C[NH2+][C@@H](C)[C@@H](O)c1ccccc1	CN[C@@H](C)[C@@H](O)c1ccccc1	mol2277	CN[C@@H](C)[C@@H](O)c1ccccc1
9.32	AttenGpKa training set	1	0	COc1ccc(C[NH+](C)C)cc1	COc1ccc(CN(C)C)cc1	mol2514	COc1ccc(CN(C)C)cc1
9.45	AttenGpKa training set	1	0	[NH3+]CCc1ccc([N+](=O)[O-])cc1	NCCc1ccc([N+](=O)[O-])cc1	mol12598	NCCc1ccc([N+](=O)[O-])cc1
9.44	AttenGpKa training set	1	0	[NH3+]CCc1cccc([N+](=O)[O-])c1	NCCc1cccc([N+](=O)[O-])c1	mol24272	NCCc1cccc([N+](=O)[O-])c1
9.9	AttenGpKa training set	1	0	[NH3+]CCCSc1ccccc1	NCCCSc1ccccc1	mol241	NCCCSc1ccccc1
9.41	AttenGpKa training set	1	0	COc1cccc(C[NH3+])c1OC	COc1cccc(CN)c1OC	mol1164	COc1cccc(CN)c1OC
8.78	AttenGpKa training set	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
8.89	AttenGpKa training set	1	0	C[NH2+]C[C@@H](O)c1ccc(O)cc1	CNC[C@@H](O)c1ccc(O)cc1,C[NH2+]C[C@@H](O)c1ccc([O-])cc1	mol3464	CNCC(O)c1ccc(O)cc1
8.62	AttenGpKa training set	1	0	C[NH2+]C[C@@H](O)c1cccc(O)c1	CNC[C@@H](O)c1cccc(O)c1,C[NH2+]C[C@@H](O)c1cccc([O-])c1	mol3463	CNCC(O)c1cccc(O)c1
10.45	AttenGpKa training set	0	-1	CNC[C@@H](O)c1cccc(O)c1,C[NH2+]C[C@@H](O)c1cccc([O-])c1	CNC[C@@H](O)c1cccc([O-])c1	mol3463	CNCC(O)c1cccc(O)c1
9.55	AttenGpKa training set	0	-1	C[NH2+][C@@H](CO)c1ccc([O-])cc1,CN[C@@H](CO)c1ccc(O)cc1	CN[C@@H](CO)c1ccc([O-])cc1	mol24273	CNC(CO)c1ccc(O)cc1
9.79	AttenGpKa training set	0	-1	C[NH2+][C@@H](CO)c1ccc([O-])cc1,CN[C@@H](CO)c1ccc(O)cc1	CN[C@@H](CO)c1ccc([O-])cc1	mol24273	CNC(CO)c1ccc(O)cc1
9.45	AttenGpKa training set	1	0	COc1cc(CC[NH3+])ccc1O	COc1cc(CCN)ccc1O,COc1cc(CC[NH3+])ccc1[O-]	mol24274	COc1cc(CCN)ccc1O
10.58	AttenGpKa training set	0	-1	COc1cc(CCN)ccc1O,COc1cc(CC[NH3+])ccc1[O-]	COc1cc(CCN)ccc1[O-]	mol24274	COc1cc(CCN)ccc1O
9.34	AttenGpKa training set	1	0	COc1ccc(CC[NH3+])cc1O	COc1ccc(CC[NH3+])cc1[O-],COc1ccc(CCN)cc1O	mol24275	COc1ccc(CCN)cc1O
10.49	AttenGpKa training set	0	-1	COc1ccc(CC[NH3+])cc1[O-],COc1ccc(CCN)cc1O	COc1ccc(CCN)cc1[O-]	mol24275	COc1ccc(CCN)cc1O
9.39	AttenGpKa training set	1	0	COc1ccc(C[NH3+])cc1OC	COc1ccc(CN)cc1OC	mol1165	COc1ccc(CN)cc1OC
8.7	AttenGpKa training set	1	0	C[C@H]([NH3+])[C@@H](O)c1ccc(O)cc1	C[C@H](N)[C@@H](O)c1ccc(O)cc1,C[C@H]([NH3+])[C@@H](O)c1ccc([O-])cc1	mol3426	CC(N)C(O)c1ccc(O)cc1
8.83	AttenGpKa training set	1	0	C[NH+](C)Cc1ccc(Cl)cc1	CN(C)Cc1ccc(Cl)cc1	mol6260	CN(C)Cc1ccc(Cl)cc1
8.67	AttenGpKa training set	1	0	C[NH+](C)Cc1cccc(Cl)c1	CN(C)Cc1cccc(Cl)c1	mol6259	CN(C)Cc1cccc(Cl)c1
8.72	AttenGpKa training set	1	0	[NH3+][C@@H](CO)c1ccc(O)c(O)c1	[NH3+][C@@H](CO)c1ccc(O)c([O-])c1,[NH3+][C@@H](CO)c1ccc([O-])c(O)c1,N[C@@H](CO)c1ccc(O)c(O)c1	mol24276	NC(CO)c1ccc(O)c(O)c1
9.72	AttenGpKa training set	0	-1	[NH3+][C@@H](CO)c1ccc(O)c([O-])c1,[NH3+][C@@H](CO)c1ccc([O-])c(O)c1,N[C@@H](CO)c1ccc(O)c(O)c1	N[C@@H](CO)c1ccc(O)c([O-])c1,[NH3+][C@@H](CO)c1ccc([O-])c([O-])c1,N[C@@H](CO)c1ccc([O-])c(O)c1	mol24276	NC(CO)c1ccc(O)c(O)c1
8.55	AttenGpKa training set	0	-1	[NH3+]C[C@H](O)c1ccc([O-])c(O)c1,[NH3+]C[C@H](O)c1ccc(O)c([O-])c1,NC[C@H](O)c1ccc(O)c(O)c1	NC[C@H](O)c1ccc([O-])c(O)c1,NC[C@H](O)c1ccc(O)c([O-])c1,[NH3+]C[C@H](O)c1ccc([O-])c([O-])c1	mol3416	NCC(O)c1ccc(O)c(O)c1
8.72	AttenGpKa training set	0	-1	[NH3+]C[C@H](O)c1ccc([O-])c(O)c1,[NH3+]C[C@H](O)c1ccc(O)c([O-])c1,NC[C@H](O)c1ccc(O)c(O)c1	NC[C@H](O)c1ccc([O-])c(O)c1,NC[C@H](O)c1ccc(O)c([O-])c1,[NH3+]C[C@H](O)c1ccc([O-])c([O-])c1	mol3416	NCC(O)c1ccc(O)c(O)c1
9.72	AttenGpKa training set	0	-1	[NH3+]C[C@H](O)c1ccc([O-])c(O)c1,[NH3+]C[C@H](O)c1ccc(O)c([O-])c1,NC[C@H](O)c1ccc(O)c(O)c1	NC[C@H](O)c1ccc([O-])c(O)c1,NC[C@H](O)c1ccc(O)c([O-])c1,[NH3+]C[C@H](O)c1ccc([O-])c([O-])c1	mol3416	NCC(O)c1ccc(O)c(O)c1
12.0	AttenGpKa training set	-1	-2	NC[C@H](O)c1ccc([O-])c(O)c1,NC[C@H](O)c1ccc(O)c([O-])c1,[NH3+]C[C@H](O)c1ccc([O-])c([O-])c1	NC[C@H](O)c1ccc([O-])c([O-])c1	mol3416	NCC(O)c1ccc(O)c(O)c1
9.59	AttenGpKa training set	1	0	[NH3+]CCc1ccc2ccccc2c1	NCCc1ccc2ccccc2c1	mol24277	NCCc1ccc2ccccc2c1
8.65	AttenGpKa training set	1	0	[NH3+]Cc1ccc(C(F)(F)F)cc1	NCc1ccc(C(F)(F)F)cc1	mol24280	NCc1ccc(C(F)(F)F)cc1
9.35	AttenGpKa training set	1	0	c1ccc(C[NH+]2CCCCC2)cc1	c1ccc(CN2CCCCC2)cc1	mol24281	c1ccc(CN2CCCCC2)cc1
6.75	AttenGpKa training set	1	0	c1ccc(C[NH+]2CCOCC2)cc1	c1ccc(CN2CCOCC2)cc1	mol24282	c1ccc(CN2CCOCC2)cc1
9.67	AttenGpKa training set	1	0	C[C@@H]([NH3+])Cc1ccc2c(c1)OCO2	C[C@@H](N)Cc1ccc2c(c1)OCO2	mol3434	CC(N)Cc1ccc2c(c1)OCO2
8.37	AttenGpKa training set	1	0	CC[NH+](CC)Cc1ccccc1O	CCN(CC)Cc1ccccc1O,CC[NH+](CC)Cc1ccccc1[O-]	mol13940	CCN(CC)Cc1ccccc1O
9.4	AttenGpKa training set	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
8.14	AttenGpKa training set	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
8.0775	AttenGpKa training set	1	0	C[NH+](C)Cc1cccc([N+](=O)[O-])c1	CN(C)Cc1cccc([N+](=O)[O-])c1	mol1548	CN(C)Cc1cccc([N+](=O)[O-])c1
10.4	AttenGpKa training set	1	0	[NH3+]CCCCSc1ccccc1	NCCCCSc1ccccc1	mol243	NCCCCSc1ccccc1
9.89	AttenGpKa training set	1	0	COc1ccc(CC[NH3+])cc1OC	COc1ccc(CCN)cc1OC	mol13920	COc1ccc(CCN)cc1OC
9.58	AttenGpKa training set	0	-1	C[NH+](C)[C@@H](CO)c1ccc([O-])cc1,CN(C)[C@@H](CO)c1ccc(O)cc1	CN(C)[C@@H](CO)c1ccc([O-])cc1	mol24285	CN(C)C(CO)c1ccc(O)cc1
9.5	AttenGpKa training set	0	-1	C[NH+](C)[C@@H](CO)c1ccc([O-])cc1,CN(C)[C@@H](CO)c1ccc(O)cc1	CN(C)[C@@H](CO)c1ccc([O-])cc1	mol24285	CN(C)C(CO)c1ccc(O)cc1
9.0	AttenGpKa training set	1	0	CC[NH+](CC)Cc1cccc(F)c1	CCN(CC)Cc1cccc(F)c1	mol24286	CCN(CC)Cc1cccc(F)c1
8.72	AttenGpKa training set	1	0	COc1ccc([N+](=O)[O-])c(C[NH3+])c1	COc1ccc([N+](=O)[O-])c(CN)c1	mol13899	COc1ccc([N+](=O)[O-])c(CN)c1
8.77	AttenGpKa training set	1	0	COc1ccc(C[NH3+])c([N+](=O)[O-])c1	COc1ccc(CN)c([N+](=O)[O-])c1	mol13900	COc1ccc(CN)c([N+](=O)[O-])c1
9.6	AttenGpKa training set	1	0	CC(C)([NH3+])Cc1ccc(Cl)cc1	CC(C)(N)Cc1ccc(Cl)cc1	mol24287	CC(C)(N)Cc1ccc(Cl)cc1
10.02	AttenGpKa training set	0	-1	C[NH2+]C[C@H](O)c1ccc(O)c([O-])c1,C[NH2+]C[C@H](O)c1ccc([O-])c(O)c1,CNC[C@H](O)c1ccc(O)c(O)c1	CNC[C@H](O)c1ccc(O)c([O-])c1,C[NH2+]C[C@H](O)c1ccc([O-])c([O-])c1,CNC[C@H](O)c1ccc([O-])c(O)c1	mol24288	CNCC(O)c1ccc(O)c(O)c1
8.55	AttenGpKa training set	1	0	C[NH2+]C[C@H](O)c1ccc(O)c(O)c1	C[NH2+]C[C@H](O)c1ccc(O)c([O-])c1,C[NH2+]C[C@H](O)c1ccc([O-])c(O)c1,CNC[C@H](O)c1ccc(O)c(O)c1	mol24288	CNCC(O)c1ccc(O)c(O)c1
9.54	AttenGpKa training set	0	-1	COc1cc([C@H](N)CO)ccc1O,COc1cc([C@H]([NH3+])CO)ccc1[O-]	COc1cc([C@H](N)CO)ccc1[O-]	mol24289	COc1cc(C(N)CO)ccc1O
9.56	AttenGpKa training set	0	-1	COc1cc([C@H](N)CO)ccc1O,COc1cc([C@H]([NH3+])CO)ccc1[O-]	COc1cc([C@H](N)CO)ccc1[O-]	mol24289	COc1cc(C(N)CO)ccc1O
8.75	AttenGpKa training set	1	0	C[NH2+][C@H](CO)c1ccc(O)c(O)c1	C[NH2+][C@H](CO)c1ccc(O)c([O-])c1,CN[C@H](CO)c1ccc(O)c(O)c1,C[NH2+][C@H](CO)c1ccc([O-])c(O)c1	mol24290	CNC(CO)c1ccc(O)c(O)c1
9.89	AttenGpKa training set	0	-1	C[NH2+][C@H](CO)c1ccc(O)c([O-])c1,CN[C@H](CO)c1ccc(O)c(O)c1,C[NH2+][C@H](CO)c1ccc([O-])c(O)c1	CN[C@H](CO)c1ccc(O)c([O-])c1,C[NH2+][C@H](CO)c1ccc([O-])c([O-])c1,CN[C@H](CO)c1ccc([O-])c(O)c1	mol24290	CNC(CO)c1ccc(O)c(O)c1
8.475	AttenGpKa training set	1	0	C[C@@H]([NH3+])[C@@H](O)c1ccc(O)c(O)c1	C[C@@H]([NH3+])[C@@H](O)c1ccc([O-])c(O)c1,C[C@@H]([NH3+])[C@@H](O)c1ccc(O)c([O-])c1,C[C@@H](N)[C@@H](O)c1ccc(O)c(O)c1	mol3425	CC(N)C(O)c1ccc(O)c(O)c1
8.96	AttenGpKa training set	1	0	[NH3+]Cc1cccc(Br)c1	NCc1cccc(Br)c1	mol1545	NCc1cccc(Br)c1
9.125	AttenGpKa training set	1	0	[NH3+]Cc1ccc(Br)cc1	NCc1ccc(Br)cc1	mol1546	NCc1ccc(Br)cc1
8.5	AttenGpKa training set	1	0	[NH3+]CCS(=O)(=O)c1ccccc1	NCCS(=O)(=O)c1ccccc1	mol244	NCCS(=O)(=O)c1ccccc1
8.87	AttenGpKa training set	1	0	C[NH+](C)Cc1ccc2ccccc2c1	CN(C)Cc1ccc2ccccc2c1	mol24292	CN(C)Cc1ccc2ccccc2c1
9.84	AttenGpKa training set	1	0	C[NH2+]CCc1ccc2ccccc2c1	CNCCc1ccc2ccccc2c1	mol24293	CNCCc1ccc2ccccc2c1
9.65	AttenGpKa training set	1	0	[NH3+]CCCc1ccc2ccccc2c1	NCCCc1ccc2ccccc2c1	mol24294	NCCCc1ccc2ccccc2c1
8.34	AttenGpKa training set	1	0	[NH3+]Cc1ccc(Cl)cc1[N+](=O)[O-]	NCc1ccc(Cl)cc1[N+](=O)[O-]	mol12608	NCc1ccc(Cl)cc1[N+](=O)[O-]
8.19	AttenGpKa training set	1	0	[NH3+]Cc1cc(Cl)ccc1[N+](=O)[O-]	NCc1cc(Cl)ccc1[N+](=O)[O-]	mol12604	NCc1cc(Cl)ccc1[N+](=O)[O-]
6.516666667	AttenGpKa training set	1	0	C#CC[NH+](C)[C@H](C)Cc1ccccc1	C#CCN(C)[C@H](C)Cc1ccccc1	mol53	C#CCN(C)[C@H](C)Cc1ccccc1
7.23	AttenGpKa training set	1	0	C[C@@H](Cc1ccccc1)[NH2+]CCC#N	C[C@@H](Cc1ccccc1)NCCC#N	mol3448	CC(Cc1ccccc1)NCCC#N
8.23	AttenGpKa training set	1	0	Oc1ccccc1C[NH+]1CCCCC1	Oc1ccccc1CN1CCCCC1,[O-]c1ccccc1C[NH+]1CCCCC1	mol13429	Oc1ccccc1CN1CCCCC1
8.5	AttenGpKa training set	1	0	C[NH+](C)CCNC(=O)c1ccccc1	CN(C)CCNC(=O)c1ccccc1	mol245	CN(C)CCNC(=O)c1ccccc1
8.2	AttenGpKa training set	2	1	C[NH+](C)Cc1ccccc1C[NH+](C)C	CN(C)Cc1ccccc1C[NH+](C)C	mol24297	CN(C)Cc1ccccc1CN(C)C
6.85	AttenGpKa training set	1	0	Oc1ccccc1C[NH+]1CCOCC1	Oc1ccccc1CN1CCOCC1,[O-]c1ccccc1C[NH+]1CCOCC1	mol13423	Oc1ccccc1CN1CCOCC1
8.65	AttenGpKa training set	1	0	CCCCC[NH2+]Cc1ccccc1O	CCCCCNCc1ccccc1O,CCCCC[NH2+]Cc1ccccc1[O-]	mol13281	CCCCCNCc1ccccc1O
8.65	AttenGpKa training set	1	0	CC[NH+](CC)Cc1cccc(C)c1O	CC[NH+](CC)Cc1cccc(C)c1[O-],CCN(CC)Cc1cccc(C)c1O	mol13284	CCN(CC)Cc1cccc(C)c1O
8.58	AttenGpKa training set	1	0	CC[NH+](CC)Cc1cc(C)ccc1O	CC[NH+](CC)Cc1cc(C)ccc1[O-],CCN(CC)Cc1cc(C)ccc1O	mol13280	CCN(CC)Cc1cc(C)ccc1O
10.2	AttenGpKa training set	1	0	CC[NH+](CC)Cc1ccccc1OC	CCN(CC)Cc1ccccc1OC	mol13285	CCN(CC)Cc1ccccc1OC
10.5	AttenGpKa training set	1	0	[NH3+]CCCCCSc1ccccc1	NCCCCCSc1ccccc1	mol249	NCCCCCSc1ccccc1
10.5	AttenGpKa training set	1	0	C[NH2+]CCCCSc1ccccc1	CNCCCCSc1ccccc1	mol24298	CNCCCCSc1ccccc1
9.6	AttenGpKa training set	1	0	COc1ccc(C[C@H](C)[NH3+])cc1OC	COc1ccc(C[C@H](C)N)cc1OC	mol3431	COc1ccc(CC(C)N)cc1OC
7.7	AttenGpKa training set	1	0	[NH3+]Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	NCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	mol24300	NCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
7.73	AttenGpKa training set	1	0	[NH3+]Cc1cc([N+](=O)[O-])ccc1[N+](=O)[O-]	NCc1cc([N+](=O)[O-])ccc1[N+](=O)[O-]	mol24301	NCc1cc([N+](=O)[O-])ccc1[N+](=O)[O-]
8.42	AttenGpKa training set	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
9.52	AttenGpKa training set	0	-1	CN[C@@H](CO)c1ccc(O)c(OC)c1,C[NH2+][C@@H](CO)c1ccc([O-])c(OC)c1	CN[C@@H](CO)c1ccc([O-])c(OC)c1	mol24302	CNC(CO)c1ccc(O)c(OC)c1
9.74	AttenGpKa training set	0	-1	CN[C@@H](CO)c1ccc(O)c(OC)c1,C[NH2+][C@@H](CO)c1ccc([O-])c(OC)c1	CN[C@@H](CO)c1ccc([O-])c(OC)c1	mol24302	CNC(CO)c1ccc(O)c(OC)c1
8.475	AttenGpKa training set	1	0	c1ccc(C[NH2+]Cc2ccccc2)cc1	c1ccc(CNCc2ccccc2)cc1	mol2182	c1ccc(CNCc2ccccc2)cc1
8.0	AttenGpKa training set	1	0	CC[NH+](CC)Cc1cc(F)ccc1O	CCN(CC)Cc1cc(F)ccc1O,CC[NH+](CC)Cc1cc(F)ccc1[O-]	mol13289	CCN(CC)Cc1cc(F)ccc1O
9.13	AttenGpKa training set	1	0	C[NH+](C)CCc1ccc2ccccc2c1	CN(C)CCc1ccc2ccccc2c1	mol24304	CN(C)CCc1ccc2ccccc2c1
9.86	AttenGpKa training set	1	0	[NH3+]CCCCc1ccc2ccccc2c1	NCCCCc1ccc2ccccc2c1	mol24305	NCCCCc1ccc2ccccc2c1
9.0	AttenGpKa training set	1	0	NCC[NH2+]S(=O)(=O)c1ccccc1,[NH3+]CCNS(=O)(=O)c1ccccc1	NCCNS(=O)(=O)c1ccccc1	mol252	NCCNS(=O)(=O)c1ccccc1
6.95	AttenGpKa training set	1	0	C[C@H](Cc1ccccc1)[NH+](C)CCC#N	C[C@H](Cc1ccccc1)N(C)CCC#N	mol14301	CC(Cc1ccccc1)N(C)CCC#N
8.67	AttenGpKa training set	1	0	Oc1ccccc1C[NH2+]C1CCCCC1	Oc1ccccc1CNC1CCCCC1,[O-]c1ccccc1C[NH2+]C1CCCCC1	mol15766	Oc1ccccc1CNC1CCCCC1
9.3	AttenGpKa training set	1	0	C[NH+](C)CCCNC(=O)c1ccccc1	CN(C)CCCNC(=O)c1ccccc1	mol253	CN(C)CCCNC(=O)c1ccccc1
8.3	AttenGpKa training set	1	0	CCC[NH+](CCC)Cc1ccccc1O	CCCN(CCC)Cc1ccccc1O,CCC[NH+](CCC)Cc1ccccc1[O-]	mol14333	CCCN(CCC)Cc1ccccc1O
8.42	AttenGpKa training set	1	0	CC[NH+](CC)Cc1cccc([N+](=O)[O-])c1	CCN(CC)Cc1cccc([N+](=O)[O-])c1	mol24308	CCN(CC)Cc1cccc([N+](=O)[O-])c1
9.8	AttenGpKa training set	1	0	C[NH+](C)CCCCSc1ccccc1	CN(C)CCCCSc1ccccc1	mol255	CN(C)CCCCSc1ccccc1
10.9	AttenGpKa training set	1	0	C[NH2+]CCCCCSc1ccccc1	CNCCCCCSc1ccccc1	mol24309	CNCCCCCSc1ccccc1
8.33	AttenGpKa training set	1	0	CC[NH+](CC)Cc1cc(OC)ccc1O	CCN(CC)Cc1cc(OC)ccc1O,CC[NH+](CC)Cc1cc(OC)ccc1[O-]	mol14321	CCN(CC)Cc1cc(OC)ccc1O
9.81	AttenGpKa training set	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
6.69	AttenGpKa training set	1	0	Oc1ccc(F)cc1C[NH+]1CCOCC1	[O-]c1ccc(F)cc1C[NH+]1CCOCC1,Oc1ccc(F)cc1CN1CCOCC1	mol15764	Oc1ccc(F)cc1CN1CCOCC1
9.54	AttenGpKa training set	0	-1	COc1cc([C@@H](CO)[NH+](C)C)ccc1[O-],COc1cc([C@@H](CO)N(C)C)ccc1O	COc1cc([C@@H](CO)N(C)C)ccc1[O-]	mol24310	COc1cc(C(CO)N(C)C)ccc1O
9.52	AttenGpKa training set	0	-1	COc1cc([C@@H](CO)[NH+](C)C)ccc1[O-],COc1cc([C@@H](CO)N(C)C)ccc1O	COc1cc([C@@H](CO)N(C)C)ccc1[O-]	mol24310	COc1cc(C(CO)N(C)C)ccc1O
8.57	AttenGpKa training set	1	0	CCC[NH2+]C[C@H](O)c1ccc(O)c(O)c1	CCC[NH2+]C[C@H](O)c1ccc([O-])c(O)c1,CCCNC[C@H](O)c1ccc(O)c(O)c1,CCC[NH2+]C[C@H](O)c1ccc(O)c([O-])c1	mol24311	CCCNCC(O)c1ccc(O)c(O)c1
9.18	AttenGpKa training set	1	0	COc1ccc(OC)c([C@H](O)[C@H](C)[NH3+])c1	COc1ccc(OC)c([C@H](O)[C@H](C)N)c1	mol24312	COc1ccc(OC)c(C(O)C(C)N)c1
7.713333333	AttenGpKa training set	1	0	C[NH+](Cc1ccccc1)Cc1ccccc1	CN(Cc1ccccc1)Cc1ccccc1	mol24313	CN(Cc1ccccc1)Cc1ccccc1
10.0	AttenGpKa training set	1	0	[NH3+]CCCCS(=O)(=O)c1ccccc1	NCCCCS(=O)(=O)c1ccccc1	mol256	NCCCCS(=O)(=O)c1ccccc1
9.3	AttenGpKa training set	1	0	C[NH2+]CCCS(=O)(=O)c1ccccc1	CNCCCS(=O)(=O)c1ccccc1	mol24314	CNCCCS(=O)(=O)c1ccccc1
7.75	AttenGpKa training set	1	0	CC[NH+](CC)Cc1cc(Cl)ccc1O	CCN(CC)Cc1cc(Cl)ccc1O,CC[NH+](CC)Cc1cc(Cl)ccc1[O-]	mol13290	CCN(CC)Cc1cc(Cl)ccc1O
9.37	AttenGpKa training set	1	0	C[NH+](C)CCCc1ccc2ccccc2c1	CN(C)CCCc1ccc2ccccc2c1	mol18517	CN(C)CCCc1ccc2ccccc2c1
10.1	AttenGpKa training set	1	0	C[NH2+]CCCc1ccc2ccccc2c1	CNCCCc1ccc2ccccc2c1	mol24315	CNCCCc1ccc2ccccc2c1
9.93	AttenGpKa training set	1	0	[NH3+]CCCCCc1ccc2ccccc2c1	NCCCCCc1ccc2ccccc2c1	mol24316	NCCCCCc1ccc2ccccc2c1
9.26	AttenGpKa training set	1	0	CC[NH+](C)CCc1ccc2ccccc2c1	CCN(C)CCc1ccc2ccccc2c1	mol24317	CCN(C)CCc1ccc2ccccc2c1
9.05	AttenGpKa training set	1	0	CC[NH+](CC)CCNC(=O)c1ccccc1	CCN(CC)CCNC(=O)c1ccccc1	mol6158	CCN(CC)CCNC(=O)c1ccccc1
10.0	AttenGpKa training set	1	0	C[NH+](C)CCCCCSc1ccccc1	CN(C)CCCCCSc1ccccc1	mol24324	CN(C)CCCCCSc1ccccc1
9.4	AttenGpKa training set	1	0	C[NH+](C)CCCC[S@@+]([O-])c1ccccc1	CN(C)CCCC[S@@+]([O-])c1ccccc1	mol259	CN(C)CCCC[S+]([O-])c1ccccc1
10.4	AttenGpKa training set	1	0	[NH3+]CCCCCS(=O)(=O)c1ccccc1	NCCCCCS(=O)(=O)c1ccccc1	mol260	NCCCCCS(=O)(=O)c1ccccc1
10.2	AttenGpKa training set	1	0	C[NH2+]CCCCS(=O)(=O)c1ccccc1	CNCCCCS(=O)(=O)c1ccccc1	mol24325	CNCCCCS(=O)(=O)c1ccccc1
9.23	AttenGpKa training set	1	0	CCC[NH+](C)CCc1ccc2ccccc2c1	CCCN(C)CCc1ccc2ccccc2c1	mol24326	CCCN(C)CCc1ccc2ccccc2c1
9.74	AttenGpKa training set	1	0	[NH3+]CCCCCCc1ccc2ccccc2c1	NCCCCCCc1ccc2ccccc2c1	mol24327	NCCCCCCc1ccc2ccccc2c1
9.47	AttenGpKa training set	1	0	C[NH+](C)CCCCc1ccc2ccccc2c1	CN(C)CCCCc1ccc2ccccc2c1	mol24328	CN(C)CCCCc1ccc2ccccc2c1
9.65	AttenGpKa training set	1	0	CC[NH+](C)CCCc1ccc2ccccc2c1	CCN(C)CCCc1ccc2ccccc2c1	mol24329	CCN(C)CCCc1ccc2ccccc2c1
9.9	AttenGpKa training set	1	0	Cc1ccc(S(=O)(=O)NCCC[NH3+])cc1,Cc1ccc(S(=O)(=O)[NH2+]CCCN)cc1	Cc1ccc(S(=O)(=O)NCCCN)cc1	mol261	Cc1ccc(S(=O)(=O)NCCCN)cc1
9.09	AttenGpKa training set	1	0	[NH3+]Cc1ccc(I)cc1	NCc1ccc(I)cc1	mol24330	NCc1ccc(I)cc1
8.98	AttenGpKa training set	1	0	[NH3+]Cc1cccc(I)c1	NCc1cccc(I)c1	mol24332	NCc1cccc(I)c1
9.9	AttenGpKa training set	1	0	C[NH+](C)CCCCc1ccc(C2COC2)cc1	CN(C)CCCCc1ccc(C2COC2)cc1	mol20526	CN(C)CCCCc1ccc(C2COC2)cc1
9.9	AttenGpKa training set	1	0	C[NH+](C)CCCCc1ccc(C(C)(C)C)cc1	CN(C)CCCCc1ccc(C(C)(C)C)cc1	mol262	CN(C)CCCCc1ccc(C(C)(C)C)cc1
9.08	AttenGpKa training set	1	0	CC[NH+](CC)CCNC(=O)c1ccc(C)cc1	CCN(CC)CCNC(=O)c1ccc(C)cc1	mol6167	CCN(CC)CCNC(=O)c1ccc(C)cc1
8.29	AttenGpKa training set	1	0	Cc1cc(C)c(C(=O)NCC[NH+](C)C)cc1C	Cc1cc(C)c(C(=O)NCCN(C)C)cc1C	mol6184	Cc1cc(C)c(C(=O)NCCN(C)C)cc1C
8.07	AttenGpKa training set	1	0	Cc1ccc(C)c(C(=O)NCC[NH+](C)C)c1C	Cc1ccc(C)c(C(=O)NCCN(C)C)c1C	mol6183	Cc1ccc(C)c(C(=O)NCCN(C)C)c1C
7.95	AttenGpKa training set	1	0	Cc1cc(C)c(C(=O)NCC[NH+](C)C)c(C)c1	Cc1cc(C)c(C(=O)NCCN(C)C)c(C)c1	mol6185	Cc1cc(C)c(C(=O)NCCN(C)C)c(C)c1
8.88	AttenGpKa training set	1	0	CC[NH+](CC)CCNC(=O)c1ccccc1C	CCN(CC)CCNC(=O)c1ccccc1C	mol6165	CCN(CC)CCNC(=O)c1ccccc1C
9.05	AttenGpKa training set	1	0	CC[NH+](CC)CCNC(=O)c1cccc(C)c1	CCN(CC)CCNC(=O)c1cccc(C)c1	mol6166	CCN(CC)CCNC(=O)c1cccc(C)c1
8.0	AttenGpKa training set	1	0	C[C@@H](Cc1ccccc1)[NH+](C)Cc1ccccc1	C[C@@H](Cc1ccccc1)N(C)Cc1ccccc1	mol24337	C[C@@H](Cc1ccccc1)N(C)Cc1ccccc1
10.6	AttenGpKa training set	1	0	C[NH2+]CCCCCS(=O)(=O)c1ccccc1	CNCCCCCS(=O)(=O)c1ccccc1	mol24338	CNCCCCCS(=O)(=O)c1ccccc1
9.3	AttenGpKa training set	1	0	C[NH+](C)CCCCS(=O)(=O)c1ccccc1	CN(C)CCCCS(=O)(=O)c1ccccc1	mol265	CN(C)CCCCS(=O)(=O)c1ccccc1
9.35	AttenGpKa training set	1	0	CCC[NH+](C)CCCc1ccc2ccccc2c1	CCCN(C)CCCc1ccc2ccccc2c1	mol24339	CCCN(C)CCCc1ccc2ccccc2c1
9.12	AttenGpKa training set	1	0	CCCC[NH+](C)CCc1ccc2ccccc2c1	CCCCN(C)CCc1ccc2ccccc2c1	mol24340	CCCCN(C)CCc1ccc2ccccc2c1
9.61	AttenGpKa training set	1	0	[NH3+]CCCCCCCc1ccc2ccccc2c1	NCCCCCCCc1ccc2ccccc2c1	mol24341	NCCCCCCCc1ccc2ccccc2c1
9.39	AttenGpKa training set	1	0	C[NH+](C)CCCCCc1ccc2ccccc2c1	CN(C)CCCCCc1ccc2ccccc2c1	mol24342	CN(C)CCCCCc1ccc2ccccc2c1
5.11	AttenGpKa training set	2	1	C[NH+](C)Cc1cccc2cccc(C[NH+](C)C)c12	CN(C)Cc1cccc2cccc(C[NH+](C)C)c12	mol24343	CN(C)Cc1cccc2cccc(CN(C)C)c12
9.9	AttenGpKa training set	1	0	C[NH+](C)CCCCc1ccc(C2(C)COC2)cc1	CN(C)CCCCc1ccc(C2(C)COC2)cc1	mol20525	CN(C)CCCCc1ccc(C2(C)COC2)cc1
9.2	AttenGpKa training set	1	0	C[NH+](C)Cc1ccc(C(C)(C)C)cc1C(C)(C)C	CN(C)Cc1ccc(C(C)(C)C)cc1C(C)(C)C	mol24347	CN(C)Cc1ccc(C(C)(C)C)cc1C(C)(C)C
8.68	AttenGpKa training set	1	0	CC[NH+](CC)CCNC(=O)c1c(C)cccc1C	CCN(CC)CCNC(=O)c1c(C)cccc1C	mol6162	CCN(CC)CCNC(=O)c1c(C)cccc1C
9.05	AttenGpKa training set	1	0	CC[NH+](CC)CCNC(=O)c1cc(C)cc(C)c1	CCN(CC)CCNC(=O)c1cc(C)cc(C)c1	mol6164	CCN(CC)CCNC(=O)c1cc(C)cc(C)c1
9.07	AttenGpKa training set	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
8.89	AttenGpKa training set	1	0	CC[NH+](CC)CCNC(=O)c1cc(C)ccc1C	CCN(CC)CCNC(=O)c1cc(C)ccc1C	mol6161	CCN(CC)CCNC(=O)c1cc(C)ccc1C
8.92	AttenGpKa training set	1	0	CC[NH+](CC)CCNC(=O)c1ccc(C)cc1C	CCN(CC)CCNC(=O)c1ccc(C)cc1C	mol6160	CCN(CC)CCNC(=O)c1ccc(C)cc1C
8.86	AttenGpKa training set	1	0	CC[NH+](CC)CCNC(=O)c1cccc(C)c1C	CCN(CC)CCNC(=O)c1cccc(C)c1C	mol6159	CCN(CC)CCNC(=O)c1cccc(C)c1C
9.9	AttenGpKa training set	1	0	C[NH+](C)CCCCc1ccc(C2(F)COC2)cc1	CN(C)CCCCc1ccc(C2(F)COC2)cc1	mol20796	CN(C)CCCCc1ccc(C2(F)COC2)cc1
9.8	AttenGpKa training set	1	0	C[NH+](C)CCCCCS(=O)(=O)c1ccccc1	CN(C)CCCCCS(=O)(=O)c1ccccc1	mol24348	CN(C)CCCCCS(=O)(=O)c1ccccc1
9.39	AttenGpKa training set	1	0	C[NH+](C)CCCCCCc1ccc2ccccc2c1	CN(C)CCCCCCc1ccc2ccccc2c1	mol24349	CN(C)CCCCCCc1ccc2ccccc2c1
9.23	AttenGpKa training set	1	0	CCCC[NH+](C)CCCc1ccc2ccccc2c1	CCCCN(C)CCCc1ccc2ccccc2c1	mol24350	CCCCN(C)CCCc1ccc2ccccc2c1
9.07	AttenGpKa training set	1	0	CCCCC[NH+](C)CCc1ccc2ccccc2c1	CCCCCN(C)CCc1ccc2ccccc2c1	mol24351	CCCCCN(C)CCc1ccc2ccccc2c1
7.35	AttenGpKa training set	1	0	CC[NH+](CC)Cc1cc(Br)ccc1O	CCN(CC)Cc1cc(Br)ccc1O,CC[NH+](CC)Cc1cc(Br)ccc1[O-]	mol13291	CCN(CC)Cc1cc(Br)ccc1O
8.44	AttenGpKa training set	1	0	C[NH+](C)Cc1cccc(I)c1	CN(C)Cc1cccc(I)c1	mol24352	CN(C)Cc1cccc(I)c1
10.4	AttenGpKa training set	1	0	C[NH+](C)C(C)(C)CCCc1ccc(C(C)(C)C)cc1	CN(C)C(C)(C)CCCc1ccc(C(C)(C)C)cc1	mol267	CN(C)C(C)(C)CCCc1ccc(C(C)(C)C)cc1
9.4	AttenGpKa training set	1	0	C[NH+](C)CC(C)(C)CCc1ccc(C(C)(C)C)cc1	CN(C)CC(C)(C)CCc1ccc(C(C)(C)C)cc1	mol268	CN(C)CC(C)(C)CCc1ccc(C(C)(C)C)cc1
9.8	AttenGpKa training set	1	0	C[NH+](C)CCCC(C)(C)c1ccc(C(C)(C)C)cc1	CN(C)CCCC(C)(C)c1ccc(C(C)(C)C)cc1	mol266	CN(C)CCCC(C)(C)c1ccc(C(C)(C)C)cc1
9.57	AttenGpKa training set	1	0	CC[NH+](CC)[C@@H](C)[C@@H](C)NC(=O)c1ccccc1C	CCN(CC)[C@@H](C)[C@@H](C)NC(=O)c1ccccc1C	mol24353	CCN(CC)[C@@H](C)[C@@H](C)NC(=O)c1ccccc1C
8.89	AttenGpKa training set	1	0	CC[NH+](CC)CCNC(=O)c1ccc(C)c(C)c1C	CCN(CC)CCNC(=O)c1ccc(C)c(C)c1C	mol6168	CCN(CC)CCNC(=O)c1ccc(C)c(C)c1C
8.87	AttenGpKa training set	1	0	CC[NH+](CC)CCNC(=O)c1cc(C)cc(C)c1C	CCN(CC)CCNC(=O)c1cc(C)cc(C)c1C	mol6169	CCN(CC)CCNC(=O)c1cc(C)cc(C)c1C
8.7	AttenGpKa training set	1	0	CC[NH+](CC)CCNC(=O)c1c(C)ccc(C)c1C	CCN(CC)CCNC(=O)c1c(C)ccc(C)c1C	mol6170	CCN(CC)CCNC(=O)c1c(C)ccc(C)c1C
8.91	AttenGpKa training set	1	0	CC[NH+](CC)CCNC(=O)c1cc(C)c(C)cc1C	CCN(CC)CCNC(=O)c1cc(C)c(C)cc1C	mol6171	CCN(CC)CCNC(=O)c1cc(C)c(C)cc1C
8.71	AttenGpKa training set	1	0	CC[NH+](CC)CCNC(=O)c1c(C)cc(C)cc1C	CCN(CC)CCNC(=O)c1c(C)cc(C)cc1C	mol6172	CCN(CC)CCNC(=O)c1c(C)cc(C)cc1C
9.07	AttenGpKa training set	1	0	CC[NH+](CC)CCNC(=O)c1cc(C)c(C)c(C)c1	CCN(CC)CCNC(=O)c1cc(C)c(C)c(C)c1	mol6173	CCN(CC)CCNC(=O)c1cc(C)c(C)c(C)c1
9.31	AttenGpKa training set	1	0	CC[NH+](CC)[C@@H](C)[C@H](C)NC(=O)c1ccccc1C	CCN(CC)[C@@H](C)[C@H](C)NC(=O)c1ccccc1C	mol24354	CCN(CC)[C@@H](C)[C@H](C)NC(=O)c1ccccc1C
9.83	AttenGpKa training set	1	0	CC[NH+](CC)CCCNC(=O)c1cc(C)cc(C)c1	CCN(CC)CCCNC(=O)c1cc(C)cc(C)c1	mol6178	CCN(CC)CCCNC(=O)c1cc(C)cc(C)c1
9.24	AttenGpKa training set	1	0	CC[NH+](CC)C[C@@H](C)NC(=O)c1cc(C)cc(C)c1	CCN(CC)C[C@@H](C)NC(=O)c1cc(C)cc(C)c1	mol6176	CCN(CC)CC(C)NC(=O)c1cc(C)cc(C)c1
9.4	AttenGpKa training set	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
9.17	AttenGpKa training set	1	0	CCCCC[NH+](C)CCCc1ccc2ccccc2c1	CCCCCN(C)CCCc1ccc2ccccc2c1	mol24359	CCCCCN(C)CCCc1ccc2ccccc2c1
8.85	AttenGpKa training set	1	0	C[NH+](C)CCCCCCCc1ccc2ccccc2c1	CN(C)CCCCCCCc1ccc2ccccc2c1	mol24360	CN(C)CCCCCCCc1ccc2ccccc2c1
8.65	AttenGpKa training set	1	0	C[NH+](CCc1ccc2ccccc2c1)Cc1ccccc1	CN(CCc1ccc2ccccc2c1)Cc1ccccc1	mol24361	CN(CCc1ccc2ccccc2c1)Cc1ccccc1
8.0	AttenGpKa training set	1	0	C[NH+](C)CC1(CCc2ccc(C(C)(C)C)cc2)COC1	CN(C)CC1(CCc2ccc(C(C)(C)C)cc2)COC1	mol20528	CN(C)CC1(CCc2ccc(C(C)(C)C)cc2)COC1
9.2	AttenGpKa training set	1	0	C[NH+](C)CCC1(Cc2ccc(C(C)(C)C)cc2)COC1	CN(C)CCC1(Cc2ccc(C(C)(C)C)cc2)COC1	mol20529	CN(C)CCC1(Cc2ccc(C(C)(C)C)cc2)COC1
9.6	AttenGpKa training set	1	0	C[NH+](C)CCCC1(c2ccc(C(C)(C)C)cc2)COC1	CN(C)CCCC1(c2ccc(C(C)(C)C)cc2)COC1	mol20530	CN(C)CCCC1(c2ccc(C(C)(C)C)cc2)COC1
7.2	AttenGpKa training set	1	0	C[NH+](C)C1(CCCc2ccc(C(C)(C)C)cc2)COC1	CN(C)C1(CCCc2ccc(C(C)(C)C)cc2)COC1	mol20527	CN(C)C1(CCCc2ccc(C(C)(C)C)cc2)COC1
9.67	AttenGpKa training set	1	0	CC[NH+](CC)CCCNC(=O)c1c(C)ccc(C)c1C	CCN(CC)CCCNC(=O)c1c(C)ccc(C)c1C	mol24362	CCN(CC)CCCNC(=O)c1c(C)ccc(C)c1C
6.52	AttenGpKa training set	1	0	c1ccc(C[NH+](Cc2ccccc2)Cc2ccccc2)cc1	c1ccc(CN(Cc2ccccc2)Cc2ccccc2)cc1	mol15038	c1ccc(CN(Cc2ccccc2)Cc2ccccc2)cc1
8.74	AttenGpKa training set	1	0	C[NH+](CCCc1ccc2ccccc2c1)Cc1ccccc1	CN(CCCc1ccc2ccccc2c1)Cc1ccccc1	mol24366	CN(CCCc1ccc2ccccc2c1)Cc1ccccc1
8.85	AttenGpKa training set	1	0	C[NH+](CCc1ccccc1)CCc1ccc2ccccc2c1	CN(CCc1ccccc1)CCc1ccc2ccccc2c1	mol24367	CN(CCc1ccccc1)CCc1ccc2ccccc2c1
9.23	AttenGpKa training set	1	0	CC[NH+](CC)CC(C)(C)CNC(=O)c1cc(C)cc(C)c1	CCN(CC)CC(C)(C)CNC(=O)c1cc(C)cc(C)c1	mol6156	CCN(CC)CC(C)(C)CNC(=O)c1cc(C)cc(C)c1
8.89	AttenGpKa training set	1	0	C[NH+](CCCc1ccc2ccccc2c1)CCc1ccccc1	CN(CCCc1ccc2ccccc2c1)CCc1ccccc1	mol24369	CN(CCCc1ccc2ccccc2c1)CCc1ccccc1
10.64	AttenGpKa training set	1	0	C[NH3+]	CN	mol846	CN
10.86	AttenGpKa training set	1	0	[2H][NH2+]C	[2H]NC	mol24380	[2H]NC
10.67	AttenGpKa training set	1	0	CC[NH3+]	CCN	mol171	CCN
8.15	AttenGpKa training set	1	0	C#CC[NH3+]	C#CCN	mol905	C#CCN
5.34	AttenGpKa training set	1	0	N#CC[NH3+]	N#CCN	mol3066	N#CCN
9.505	AttenGpKa training set	1	0	C=CC[NH3+]	C=CCN	mol2369	C=CCN
10.58	AttenGpKa training set	1	0	CCC[NH3+]	CCCN	mol873	CCCN
10.63	AttenGpKa training set	1	0	CC(C)[NH3+]	CC(C)N	mol874	CC(C)N
9.47	AttenGpKa training set	1	0	[NH3+]CCO	NCCO	mol854	NCCO
6.55	AttenGpKa training set	0	-1	N[N+](=O)[O-]	[NH-][N+](=O)[O-]	mol24381	N[N+](=O)[O-]
9.0	AttenGpKa training set	1	0	[NH3+]CCF	NCCF	mol176	NCCF
7.65	AttenGpKa training set	1	0	N#CCC[NH3+]	N#CCCN	mol1815	N#CCCN
10.53	AttenGpKa training set	1	0	CC[C@H](C)[NH3+]	CC[C@H](C)N	mol3207	CCC(C)N
10.615	AttenGpKa training set	1	0	CCCC[NH3+]	CCCCN	mol179	CCCCN
10.45	AttenGpKa training set	1	0	CC(C)C[NH3+]	CC(C)CN	mol2366	CC(C)CN
10.5675	AttenGpKa training set	1	0	CC(C)(C)[NH3+]	CC(C)(C)N	mol2039	CC(C)(C)N
7.93	AttenGpKa training set	1	0	NC(=O)C[NH3+]	NCC(N)=O	mol3064	NCC(N)=O
9.905	AttenGpKa training set	1	0	[NH3+]CCCO	NCCCO	mol878	NCCCO
9.47	AttenGpKa training set	1	0	C[C@@H]([NH3+])CO	C[C@@H](N)CO	mol3160	CC(N)CO
9.47	AttenGpKa training set	1	0	C[C@H](O)C[NH3+]	C[C@H](O)CN	mol5868	CC(O)CN
9.44	AttenGpKa training set	1	0	COCC[NH3+]	COCCN	mol2243	COCCN
8.25	AttenGpKa training set	1	0	[NH3+]CCS	NCCS,[NH3+]CC[S-]	mol443	NCCS
10.53	AttenGpKa training set	0	-1	NCCS,[NH3+]CC[S-]	NCC[S-]	mol443	NCCS
9.9	AttenGpKa training set	1	0	[NH3+]CCCF	NCCCF	mol181	NCCCF
8.44	AttenGpKa training set	1	0	[NH3+]CCCl	NCCCl	mol1462	NCCCl
7.52	AttenGpKa training set	1	0	[NH3+]CC(F)F	NCC(F)F	mol182	NCC(F)F
5.3	AttenGpKa training set	1	0	CC(C)([NH3+])C#N	CC(C)(N)C#N	mol3158	CC(C)(N)C#N
10.21	AttenGpKa training set	1	0	CC(C)(C)C[NH3+]	CC(C)(C)CN	mol877	CC(C)(C)CN
10.715	AttenGpKa training set	1	0	CCCCC[NH3+]	CCCCCN	mol921	CCCCCN
10.64	AttenGpKa training set	1	0	CC(C)CC[NH3+]	CC(C)CCN	mol908	CC(C)CCN
9.653333333	AttenGpKa training set	1	0	CC(C)([NH3+])CO	CC(C)(N)CO	mol2038	CC(C)(N)CO
10.35	AttenGpKa training set	1	0	[NH3+]CCCCO	NCCCCO	mol1824	NCCCCO
9.26	AttenGpKa training set	1	0	CSCC[NH3+]	CSCCN	mol855	CSCCN
7.45	AttenGpKa training set	1	0	[NH3+][C@@H](CO)CF	N[C@@H](CO)CF	mol24382	NC(CO)CF
1.1	AttenGpKa training set	0	-1	[NH3+]S(=O)(=O)[O-],NS(=O)(=O)O	[NH-]S(=O)(=O)O,NS(=O)(=O)[O-]	mol24383	NS(=O)(=O)O
10.25	AttenGpKa training set	-1	-2	[NH-]P(=O)(O)O,NP(=O)([O-])O	NP(=O)([O-])[O-],[NH-]P(=O)([O-])O	mol24384	NP(=O)(O)O
5.66	AttenGpKa training set	1	0	[NH3+]CC(F)(F)F	NCC(F)(F)F	mol193	NCC(F)(F)F
10.64	AttenGpKa training set	1	0	CCCCCC[NH3+]	CCCCCCN	mol932	CCCCCCN
10.78	AttenGpKa training set	1	0	CCC(C)([NH3+])CC	CCC(C)(N)CC	mol925	CCC(C)(N)CC
9.13	AttenGpKa training set	1	0	COC(=O)CC[NH3+]	COC(=O)CCN	mol8492	COC(=O)CCN
10.96	AttenGpKa training set	1	0	C[Si](C)(C)C[NH3+]	C[Si](C)(C)CN	mol849	C[Si](C)(C)CN
10.4	AttenGpKa training set	1	0	[NH3+]CCCCCO	NCCCCCO	mol924	NCCCCCO
8.7905	AttenGpKa training set	1	0	CC([NH3+])(CO)CO	CC(N)(CO)CO	mol876	CC(N)(CO)CO
8.7	AttenGpKa training set	1	0	COC(C[NH3+])OC	COC(CN)OC	mol24385	COC(CN)OC
9.42	AttenGpKa training set	1	0	[NH3+]CCOCCO	NCCOCCO	mol15980	NCCOCCO
5.75	AttenGpKa training set	0	-1	[NH3+]CS(=O)(=O)[O-],NCS(=O)(=O)O	NCS(=O)(=O)[O-]	mol5281	NCS(=O)(=O)O
10.8	AttenGpKa training set	-1	-2	NCP(=O)([O-])O,[NH3+]CP(=O)([O-])[O-]	NCP(=O)([O-])[O-]	mol5280	NCP(=O)(O)O
2.35	AttenGpKa training set	1	0	[NH3+]CP(=O)(O)O	NCP(=O)(O)O,[NH3+]CP(=O)([O-])O	mol5280	NCP(=O)(O)O
5.9	AttenGpKa training set	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
8.79	AttenGpKa training set	1	0	C=CCC([NH3+])CC=C	C=CCC(N)CC=C	mol24386	C=CCC(N)CC=C
8.7	AttenGpKa training set	1	0	[NH3+]CCC(F)(F)F	NCCC(F)(F)F	mol208	NCCC(F)(F)F
10.4	AttenGpKa training set	1	0	CC(C)C([NH3+])C(C)C	CC(C)C(N)C(C)C	mol2380	CC(C)C(N)C(C)C
10.48	AttenGpKa training set	1	0	CCCCC[C@H](C)[NH3+]	CCCCC[C@H](C)N	mol3248	CCCCCC(C)N
10.54	AttenGpKa training set	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
10.74	AttenGpKa training set	1	0	CCC([NH3+])(CC)CC	CCC(N)(CC)CC	mol2381	CCC(N)(CC)CC
4.28	AttenGpKa training set	1	0	[NH3+]CCCCC(=O)O	[NH3+]CCCCC(=O)[O-],NCCCCC(=O)O	mol5299	NCCCCC(=O)O
10.77	AttenGpKa training set	0	-1	[NH3+]CCCCC(=O)[O-],NCCCCC(=O)O	NCCCCC(=O)[O-]	mol5299	NCCCCC(=O)O
10.97	AttenGpKa training set	1	0	C[Si](C)(C)CC[NH3+]	C[Si](C)(C)CCN	mol856	C[Si](C)(C)CCN
10.48	AttenGpKa training set	1	0	[NH3+]CCCCCCO	NCCCCCCO	mol2383	NCCCCCCO
8.82	AttenGpKa training set	1	0	CCC([NH3+])(CO)CO	CCC(N)(CO)CO	mol2374	CCC(N)(CO)CO
9.155	AttenGpKa training set	1	0	[NH3+]CCSCCO	NCCSCCO	mol2365	NCCSCCO
8.13	AttenGpKa training set	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
8.46	AttenGpKa training set	1	0	[NH3+]CCBr	NCCBr	mol853	NCCBr
9.4	AttenGpKa training set	1	0	[NH3+]CC=C(Cl)Cl	NCC=C(Cl)Cl	mol2370	NCC=C(Cl)Cl
9.7	AttenGpKa training set	1	0	[NH3+]CCCC(F)(F)F	NCCCC(F)(F)F	mol219	NCCCC(F)(F)F
10.28	AttenGpKa training set	1	0	CC(C)CCC[C@@H](C)[NH3+]	CC(C)CCC[C@@H](C)N	mol3249	CC(C)CCCC(C)N
10.84	AttenGpKa training set	1	0	CC(C)(C)CC(C)(C)[NH3+]	CC(C)(C)CC(C)(C)N	mol2382	CC(C)(C)CC(C)(C)N
10.71	AttenGpKa training set	1	0	CCCCCC(C)(C)[NH3+]	CCCCCC(C)(C)N	mol938	CCCCCC(C)(C)N
10.65	AttenGpKa training set	1	0	CCCCCCCC[NH3+]	CCCCCCCCN	mol942	CCCCCCCCN
9.7	AttenGpKa training set	1	0	CCOC(=O)CCC[NH3+]	CCOC(=O)CCCN	mol225	CCOC(=O)CCCN
10.15	AttenGpKa training set	1	0	COC(=O)CCCC[NH3+]	COC(=O)CCCCN	mol24387	COC(=O)CCCCN
10.73	AttenGpKa training set	1	0	C[Si](C)(C)CCC[NH3+]	C[Si](C)(C)CCCN	mol2040	C[Si](C)(C)CCCN
8.39	AttenGpKa training set	1	0	[NH3+][C@H]1C[C@@H]1c1ccccc1	N[C@H]1C[C@@H]1c1ccccc1	mol24388	NC1CC1c1ccccc1
10.18	AttenGpKa training set	1	0	CCO[Si](C)(C)C[NH3+]	CCO[Si](C)(C)CN	mol847	CCO[Si](C)(C)CN
8.9	AttenGpKa training set	1	0	[NH3+]CCCBr	NCCCBr	mol875	NCCCBr
9.97	AttenGpKa training set	1	0	[NH3+]CCC=C(Cl)Cl	NCCC=C(Cl)Cl	mol920	NCCC=C(Cl)Cl
10.05	AttenGpKa training set	0	-1	NCCCS(=O)(=O)O,[NH3+]CCCS(=O)(=O)[O-]	NCCCS(=O)(=O)[O-]	mol5309	NCCCS(=O)(=O)O
10.5	AttenGpKa training set	1	0	CCOC(=O)CCCC[NH3+]	CCOC(=O)CCCCN	mol231	CCOC(=O)CCCCN
4.52	AttenGpKa training set	1	0	[NH3+]CCCCCCC(=O)O	NCCCCCCC(=O)O,[NH3+]CCCCCCC(=O)[O-]	mol10267	NCCCCCCC(=O)O
10.5	AttenGpKa training set	0	-1	NCCCCCCC(=O)O,[NH3+]CCCCCCC(=O)[O-]	NCCCCCCC(=O)[O-]	mol10267	NCCCCCCC(=O)O
8.89	AttenGpKa training set	1	0	[NH3+]CCC1=CC(=O)C(=O)C=C1	NCCC1=CC(=O)C(=O)C=C1	mol24389	NCCC1=CC(=O)C(=O)C=C1
10.65	AttenGpKa training set	0	-1	NCCCCS(=O)(=O)O,[NH3+]CCCCS(=O)(=O)[O-]	NCCCCS(=O)(=O)[O-]	mol5267	NCCCCS(=O)(=O)O
10.9	AttenGpKa training set	-1	-2	[NH3+]CCCCP(=O)([O-])[O-],NCCCCP(=O)([O-])O	NCCCCP(=O)([O-])[O-]	mol5266	NCCCCP(=O)(O)O
2.55	AttenGpKa training set	1	0	[NH3+]CCCCP(=O)(O)O	NCCCCP(=O)(O)O,[NH3+]CCCCP(=O)([O-])O	mol5266	NCCCCP(=O)(O)O
7.55	AttenGpKa training set	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
10.64	AttenGpKa training set	1	0	CCCCCCCCCC[NH3+]	CCCCCCCCCCN	mol949	CCCCCCCCCCN
10.335	AttenGpKa training set	1	0	CCOC(=O)CCCCC[NH3+]	CCOC(=O)CCCCCN	mol237	CCOC(=O)CCCCCN
9.5	AttenGpKa training set	1	0	[NH3+]CCC(Cl)(Cl)Cl	NCCC(Cl)(Cl)Cl	mol881	NCCC(Cl)(Cl)Cl
9.2	AttenGpKa training set	1	0	CCO[Si](C)(C[NH3+])OCC	CCO[Si](C)(CN)OCC	mol2036	CCO[Si](C)(CN)OCC
9.6	AttenGpKa training set	1	0	[NH3+]CCCCCBr	NCCCCCBr	mol922	NCCCCCBr
10.45	AttenGpKa training set	1	0	C[Si](C)(C[NH3+])c1ccccc1	C[Si](C)(CN)c1ccccc1	mol1118	C[Si](C)(CN)c1ccccc1
1.22	AttenGpKa training set	1	0	[NH3+]C(C(F)(F)F)C(F)(F)F	NC(C(F)(F)F)C(F)(F)F	mol24390	NC(C(F)(F)F)C(F)(F)F
10.95	AttenGpKa training set	0	-1	[NH3+]CCCCCS(=O)(=O)[O-],NCCCCCS(=O)(=O)O	NCCCCCS(=O)(=O)[O-]	mol5301	NCCCCCS(=O)(=O)O
11.0	AttenGpKa training set	-1	-2	[NH3+]CCCCCP(=O)([O-])[O-],NCCCCCP(=O)([O-])O	NCCCCCP(=O)([O-])[O-]	mol24391	NCCCCCP(=O)(O)O
2.6	AttenGpKa training set	1	0	[NH3+]CCCCCP(=O)(O)O	NCCCCCP(=O)(O)O,[NH3+]CCCCCP(=O)([O-])O	mol24391	NCCCCCP(=O)(O)O
7.6	AttenGpKa training set	0	-1	NCCCCCP(=O)(O)O,[NH3+]CCCCCP(=O)([O-])O	[NH3+]CCCCCP(=O)([O-])[O-],NCCCCCP(=O)([O-])O	mol24391	NCCCCCP(=O)(O)O
9.81	AttenGpKa training set	1	0	[NH3+]CCCC(Cl)(Cl)Cl	NCCCC(Cl)(Cl)Cl	mol2375	NCCCC(Cl)(Cl)Cl
7.7	AttenGpKa training set	1	0	Cc1cccc(C)c1NC(=O)C[NH3+]	Cc1cccc(C)c1NC(=O)CN	mol242	Cc1cccc(C)c1NC(=O)CN
10.48	AttenGpKa training set	1	0	[NH3+]CCCCCCBr	NCCCCCCBr	mol933	NCCCCCCBr
10.3	AttenGpKa training set	2	1	C[Si](C)(C[NH3+])O[Si](C)(C)C[NH3+]	C[Si](C)(CN)O[Si](C)(C)C[NH3+]	mol14060	C[Si](C)(CN)O[Si](C)(C)CN
8.8	AttenGpKa training set	1	0	Cc1cccc(C)c1NC(=O)CC[NH3+]	Cc1cccc(C)c1NC(=O)CCN	mol246	Cc1cccc(C)c1NC(=O)CCN
8.43	AttenGpKa training set	1	0	CCO[Si](C[NH3+])(OCC)OCC	CCO[Si](CN)(OCC)OCC	mol848	CCO[Si](CN)(OCC)OCC
9.4	AttenGpKa training set	1	0	Cc1cccc(C)c1NC(=O)CCC[NH3+]	Cc1cccc(C)c1NC(=O)CCCN	mol254	Cc1cccc(C)c1NC(=O)CCCN
4.65	AttenGpKa training set	1	0	[NH3+]CCCCCCCCCCCC(=O)O	NCCCCCCCCCCCC(=O)O,[NH3+]CCCCCCCCCCCC(=O)[O-]	mol14286	NCCCCCCCCCCCC(=O)O
10.74	AttenGpKa training set	1	0	C[Si](C)(CCN)O[Si](C)(C)CC[NH3+]	C[Si](C)(CCN)O[Si](C)(C)CCN	mol13693	C[Si](C)(CCN)O[Si](C)(C)CCN
9.8	AttenGpKa training set	1	0	Cc1cccc(C)c1NC(=O)CCCC[NH3+]	Cc1cccc(C)c1NC(=O)CCCCN	mol258	Cc1cccc(C)c1NC(=O)CCCCN
10.67	AttenGpKa training set	1	0	NCC[C@@]12C[C@H]3C[C@@H](C1)C[C@](CC[NH3+])(C3)C2	NCC[C@]12C[C@H]3C[C@H](C[C@](CCN)(C3)C1)C2	mol24395	NCCC12CC3CC(C1)CC(CCN)(C3)C2
9.61	AttenGpKa training set	1	0	NCC[C@@]12C[C@H]3C[C@@H](C1)C[C@](CC[NH3+])(C3)C2	NCC[C@]12C[C@H]3C[C@H](C[C@](CCN)(C3)C1)C2	mol24395	NCCC12CC3CC(C1)CC(CCN)(C3)C2
10.1	AttenGpKa training set	1	0	Cc1cccc(C)c1NC(=O)CCCCC[NH3+]	Cc1cccc(C)c1NC(=O)CCCCCN	mol263	Cc1cccc(C)c1NC(=O)CCCCCN
11.35	AttenGpKa training set	0	-1	[NH3+]CCCCCCCCCCS(=O)(=O)[O-],NCCCCCCCCCCS(=O)(=O)O	NCCCCCCCCCCS(=O)(=O)[O-]	mol5274	NCCCCCCCCCCS(=O)(=O)O
11.25	AttenGpKa training set	-1	-2	NCCCCCCCCCCP(=O)([O-])O,[NH3+]CCCCCCCCCCP(=O)([O-])[O-]	NCCCCCCCCCCP(=O)([O-])[O-]	mol5273	NCCCCCCCCCCP(=O)(O)O
8.0	AttenGpKa training set	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
4.63	AttenGpKa training set	1	0	CC(C)(c1ccc(Oc2ccc(N)cc2)cc1)c1ccc(Oc2ccc([NH3+])cc2)cc1	CC(C)(c1ccc(Oc2ccc(N)cc2)cc1)c1ccc(Oc2ccc(N)cc2)cc1	mol24396	CC(C)(c1ccc(Oc2ccc(N)cc2)cc1)c1ccc(Oc2ccc(N)cc2)cc1
4.22	AttenGpKa training set	1	0	CC(C)(c1ccc(Oc2ccc(N)cc2)cc1)c1ccc(Oc2ccc([NH3+])cc2)cc1	CC(C)(c1ccc(Oc2ccc(N)cc2)cc1)c1ccc(Oc2ccc(N)cc2)cc1	mol24396	CC(C)(c1ccc(Oc2ccc(N)cc2)cc1)c1ccc(Oc2ccc(N)cc2)cc1
10.71	AttenGpKa training set	1	0	C[NH2+]C	CNC	mol851	CNC
1.2	AttenGpKa training set	1	0	CNC#[NH+]	CNC#N	mol24397	CNC#N
10.9	AttenGpKa training set	1	0	CC[NH2+]C	CCNC	mol175	CCNC
1.2	AttenGpKa training set	1	0	CCNC#[NH+]	CCNC#N	mol24398	CCNC#N
10.11	AttenGpKa training set	1	0	C=CC[NH2+]C	C=CCNC	mol904	C=CCNC
10.98	AttenGpKa training set	1	0	CC[NH2+]CC	CCNCC	mol868	CCNCC
10.9	AttenGpKa training set	1	0	CCCC[NH2+]C	CCCCNC	mol2000	CCCCNC
9.64	AttenGpKa training set	1	0	C[NH2+]CCO	CNCCO	mol2554	CNCCO
6.333333333	AttenGpKa training set	0	-1	CN[N+](=O)[O-]	C[N-][N+](=O)[O-]	mol15917	CN[N+](=O)[O-]
8.02	AttenGpKa training set	1	0	C[NH2+]CC(N)=O	CNCC(N)=O	mol3070	CNCC(N)=O
8.18	AttenGpKa training set	1	0	C[C@H]([NH3+])C(N)=O	C[C@H](N)C(N)=O	mol3094	CC(N)C(N)=O
9.52	AttenGpKa training set	1	0	CC[NH2+]CCO	CCNCCO	mol5846	CCNCCO
6.1	AttenGpKa training set	1	0	C#CC[NH2+]CC#C	C#CCNCC#C	mol3204	C#CCNCC#C
0.2	AttenGpKa training set	1	0	N#CC[NH2+]CC#N	N#CCNCC#N	mol3072	N#CCNCC#N
6.05	AttenGpKa training set	1	0	C[NH2+]CC(F)F	CNCC(F)F	mol24400	CNCC(F)F
9.29	AttenGpKa training set	1	0	C=CC[NH2+]CC=C	C=CCNCC=C	mol902	C=CCNCC=C
10.955	AttenGpKa training set	1	0	CCC[NH2+]CCC	CCCNCCC	mol901	CCCNCCC
11.2	AttenGpKa training set	1	0	CC(C)[NH2+]C(C)C	CC(C)NC(C)C	mol900	CC(C)NC(C)C
8.24	AttenGpKa training set	1	0	CNC(=O)C[NH2+]C	CNCC(=O)NC	mol3081	CNCC(=O)NC
10.2	AttenGpKa training set	1	0	CCC[NH2+]CCO	CCCNCCO	mol24401	CCCNCCO
8.61	AttenGpKa training set	1	0	C[NH2+][C@H](O)C(C)C	CN[C@H](O)C(C)C	mol24402	CNC(O)C(C)C
10.48	AttenGpKa training set	0	-1	CN[C@H](O)C(C)C	CN[C@H]([O-])C(C)C	mol24402	CNC(O)C(C)C
8.87	AttenGpKa training set	1	0	CC(C)[NH2+]CCO	CC(C)NCCO	mol24403	CC(C)NCCO
8.88	AttenGpKa training set	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
8.0	AttenGpKa training set	1	0	CC(C)[NH2+]CCC#N	CC(C)NCCC#N	mol3133	CC(C)NCCC#N
6.1	AttenGpKa training set	1	0	C[NH2+]CC(F)(F)F	CNCC(F)(F)F	mol209	CNCC(F)(F)F
9.9	AttenGpKa training set	1	0	CCCC[NH2+]CCO	CCCCNCCO	mol24404	CCCCNCCO
10.11	AttenGpKa training set	1	0	CC(C)(C)[NH2+]CCO	CC(C)(C)NCCO	mol12502	CC(C)(C)NCCO
8.81	AttenGpKa training set	1	0	C[C@@H](O)C[NH2+]CCO	C[C@@H](O)CNCCO	mol3196	CC(O)CNCCO
5.2	AttenGpKa training set	1	0	N#CCC[NH2+]CCC#N	N#CCCNCCC#N	mol3131	N#CCCNCCC#N
10.96	AttenGpKa training set	1	0	CC[C@@H](C)[NH2+][C@H](C)CC	CC[C@@H](C)N[C@H](C)CC	mol3214	CCC(C)NC(C)CC
11.25	AttenGpKa training set	1	0	CCCC[NH2+]CCCC	CCCCNCCCC	mol913	CCCCNCCCC
10.99	AttenGpKa training set	1	0	CCCCC[C@H](C)[NH2+]C	CCCCC[C@H](C)NC	mol3251	CCCCCC(C)NC
10.66	AttenGpKa training set	1	0	CC(C)C[NH2+]CC(C)C	CC(C)CNCC(C)C	mol2045	CC(C)CNCC(C)C
8.89	AttenGpKa training set	1	0	C[C@H](O)C[NH2+]C[C@@H](C)O	C[C@H](O)CNC[C@@H](C)O	mol13507	CC(O)CNCC(C)O
10.97	AttenGpKa training set	1	0	C[NH2+][C@@H](C)CC1CCCC1	CN[C@@H](C)CC1CCCC1	mol5957	CNC(C)CC1CCCC1
11.08	AttenGpKa training set	1	0	CC(C)[NH2+]C[Si](C)(C)C	CC(C)NC[Si](C)(C)C	mol2046	CC(C)NC[Si](C)(C)C
10.93	AttenGpKa training set	1	0	C1CCC([NH2+]C2CCCC2)C1	C1CCC(NC2CCCC2)C1	mol1449	C1CCC(NC2CCCC2)C1
10.905	AttenGpKa training set	1	0	CC(C)CC[NH2+]CCC(C)C	CC(C)CCNCCC(C)C	mol917	CC(C)CCNCCC(C)C
11.18	AttenGpKa training set	1	0	CCCCC[NH2+]CCCCC	CCCCCNCCCCC	mol927	CCCCCNCCCCC
9.95	AttenGpKa training set	1	0	CNCC/C=C/c1ccc[nH+]c1,C[NH2+]CC/C=C/c1cccnc1	CNCC/C=C/c1cccnc1	mol5200	CNCC/C=C/c1cccnc1
5.3	AttenGpKa training set	1	0	C[Si](C)(C)C[NH2+]c1ccccc1	C[Si](C)(C)CNc1ccccc1	mol2415	C[Si](C)(C)CNc1ccccc1
11.025	AttenGpKa training set	1	0	C1CCC([NH2+]C2CCCCC2)CC1	C1CCC(NC2CCCCC2)CC1	mol1764	C1CCC(NC2CCCCC2)CC1
0.0	AttenGpKa training set	1	0	CO[NH2+][C@](C)(O)Oc1ccccc1	CON[C@](C)(O)Oc1ccccc1	mol24405	CONC(C)(O)Oc1ccccc1
4.8	AttenGpKa training set	1	0	CO[NH2+][C@](C)(O)Oc1ccccc1	CON[C@](C)(O)Oc1ccccc1	mol24405	CONC(C)(O)Oc1ccccc1
6.4	AttenGpKa training set	1	0	CO[NH2+][C@](C)(O)Oc1ccccc1	CON[C@](C)(O)Oc1ccccc1	mol24405	CONC(C)(O)Oc1ccccc1
11.2	AttenGpKa training set	0	-1	CON[C@](C)(O)Oc1ccccc1	CON[C@](C)([O-])Oc1ccccc1	mol24405	CONC(C)(O)Oc1ccccc1
11.23	AttenGpKa training set	1	0	C[Si](C)(C)C[NH2+]C1CCCCC1	C[Si](C)(C)CNC1CCCCC1	mol965	C[Si](C)(C)CNC1CCCCC1
11.01	AttenGpKa training set	1	0	CCCCCC[NH2+]CCCCCC	CCCCCCNCCCCCC	mol936	CCCCCCNCCCCCC
11.15	AttenGpKa training set	1	0	C[Si](C)(C)C[NH2+]C[Si](C)(C)C	C[Si](C)(C)CNC[Si](C)(C)C	mol2362	C[Si](C)(C)CNC[Si](C)(C)C
8.59	AttenGpKa training set	1	0	C[NH2+]C[C@@H](O)c1ccc(O)c(OC)c1	C[NH2+]C[C@@H](O)c1ccc([O-])c(OC)c1,CNC[C@@H](O)c1ccc(O)c(OC)c1	mol24406	CNCC(O)c1ccc(O)c(OC)c1
9.6	AttenGpKa training set	0	-1	C[NH2+]C[C@@H](O)c1ccc([O-])c(OC)c1,CNC[C@@H](O)c1ccc(O)c(OC)c1	CNC[C@@H](O)c1ccc([O-])c(OC)c1	mol24406	CNCC(O)c1ccc(O)c(OC)c1
9.465	AttenGpKa training set	0	-1	O=S(=O)(O)CCNC1CCCCC1,O=S(=O)([O-])CC[NH2+]C1CCCCC1	O=S(=O)([O-])CCNC1CCCCC1	mol24407	O=S(=O)(O)CCNC1CCCCC1
9.3	AttenGpKa training set	0	-1	O=S(=O)(O)CCNC1CCCCC1,O=S(=O)([O-])CC[NH2+]C1CCCCC1	O=S(=O)([O-])CCNC1CCCCC1	mol24407	O=S(=O)(O)CCNC1CCCCC1
9.63	AttenGpKa training set	1	0	COCCc1ccc(OC[C@H](O)C[NH2+]C(C)C)cc1	COCCc1ccc(OC[C@H](O)CNC(C)C)cc1	mol105	COCCc1ccc(OCC(O)CNC(C)C)cc1
10.0	AttenGpKa training set	1	0	CC(C)[NH+]1C[Si](C)(C)O[Si](C)(C)C1	CC(C)N1C[Si](C)(C)O[Si](C)(C)C1	mol13949	CC(C)N1C[Si](C)(C)O[Si](C)(C)C1
7.3	AttenGpKa training set	1	0	O[C@H](C[NH2+]Cc1ccccc1)C(F)(F)F	O[C@H](CNCc1ccccc1)C(F)(F)F	mol257	OC(CNCc1ccccc1)C(F)(F)F
7.89	AttenGpKa training set	1	0	CCC[NH2+][C@@H](C)C(=O)Nc1ccccc1C	CCCN[C@@H](C)C(=O)Nc1ccccc1C	mol14448	CCCNC(C)C(=O)Nc1ccccc1C
9.6	AttenGpKa training set	0	-1	O=S(=O)([O-])C[C@@H](O)C[NH2+]C1CCCCC1,O=S(=O)(O)C[C@@H](O)CNC1CCCCC1	O=S(=O)([O-])C[C@@H](O)CNC1CCCCC1	mol24408	O=S(=O)(O)CC(O)CNC1CCCCC1
7.57	AttenGpKa training set	0	-1	O=S(=O)(O)C[C@H](O)CN(CCO)CCO,O=S(=O)([O-])C[C@H](O)C[NH+](CCO)CCO	O=S(=O)([O-])C[C@H](O)CN(CCO)CCO	mol24409	O=S(=O)(O)CC(O)CN(CCO)CCO
9.25	AttenGpKa training set	1	0	CC(C)[NH2+]C[C@@H](O)COc1cccc2[nH]ccc12	CC(C)NC[C@@H](O)COc1cccc2[nH]ccc12	mol104	CC(C)NCC(O)COc1cccc2[nH]ccc12
9.62	AttenGpKa training set	1	0	C=CCc1ccccc1OC[C@H](O)C[NH2+]C(C)C	C=CCc1ccccc1OC[C@H](O)CNC(C)C	mol96	C=CCc1ccccc1OCC(O)CNC(C)C
7.65	AttenGpKa training set	0	-1	O=S(=O)(O)C[C@H](O)CNC(CO)(CO)CO,O=S(=O)([O-])C[C@H](O)C[NH2+]C(CO)(CO)CO	O=S(=O)([O-])C[C@H](O)CNC(CO)(CO)CO	mol24410	O=S(=O)(O)CC(O)CNC(CO)(CO)CO
9.44	AttenGpKa training set	1	0	CC(C)[NH2+]C[C@H](O)COc1cccc2ccccc12	CC(C)NC[C@H](O)COc1cccc2ccccc12	mol100	CC(C)NCC(O)COc1cccc2ccccc12
9.67	AttenGpKa training set	1	0	CC(C)[NH2+]C[C@H](O)COc1ccc2ccccc2c1	CC(C)NC[C@H](O)COc1ccc2ccccc2c1	mol24411	CC(C)NCC(O)COc1ccc2ccccc2c1
9.64	AttenGpKa training set	1	0	CC(C)[NH2+]C[C@H](O)COc1cccc2c1CCCC2	CC(C)NC[C@H](O)COc1cccc2c1CCCC2	mol24412	CC(C)NCC(O)COc1cccc2c1CCCC2
10.08	AttenGpKa training set	1	0	CC(C)NC[Si](C)(C)O[Si](C)(C)C[NH2+]C(C)C	CC(C)NC[Si](C)(C)O[Si](C)(C)CNC(C)C	mol24413	CC(C)NC[Si](C)(C)O[Si](C)(C)CNC(C)C
9.1	AttenGpKa training set	1	0	OCC(CO)(CO)NCCC[NH2+]C(CO)(CO)CO	OCC(CO)(CO)NCCCNC(CO)(CO)CO	mol24414	OCC(CO)(CO)NCCCNC(CO)(CO)CO
6.75	AttenGpKa training set	2	1	OCC(CO)(CO)[NH2+]CCC[NH2+]C(CO)(CO)CO	OCC(CO)(CO)NCCC[NH2+]C(CO)(CO)CO	mol24414	OCC(CO)(CO)NCCCNC(CO)(CO)CO
8.03	AttenGpKa training set	1	0	OCC(CO)[NH2+]C[C@H](O)COc1cccc2ccccc12	OCC(CO)NC[C@H](O)COc1cccc2ccccc12	mol24415	OCC(CO)NCC(O)COc1cccc2ccccc12
7.69	AttenGpKa training set	1	0	OCC(CO)[NH2+]C[C@@H](O)COc1ccc2ccccc2c1	OCC(CO)NC[C@@H](O)COc1ccc2ccccc2c1	mol24416	OCC(CO)NCC(O)COc1ccc2ccccc2c1
10.57	AttenGpKa training set	1	0	C[NH2+]CCCC[C@]12CC[C@H](c3ccccc31)c1ccccc12	CNCCCC[C@]12CC[C@H](c3ccccc31)c1ccccc12	mol24417	CNCCCC[C@]12CC[C@H](c3ccccc31)c1ccccc12
8.01	AttenGpKa training set	1	0	OCC(CO)[NH2+]C[C@@H](O)COc1cccc2c1CCCC2	OCC(CO)NC[C@@H](O)COc1cccc2c1CCCC2	mol24418	OCC(CO)NCC(O)COc1cccc2c1CCCC2
8.03	AttenGpKa training set	1	0	CC(C)[NH2+]C[C@H](O)COc1cc2ccccc2c2ccccc12	CC(C)NC[C@H](O)COc1cc2ccccc2c2ccccc12	mol24419	CC(C)NCC(O)COc1cc2ccccc2c2ccccc12
9.45	AttenGpKa training set	1	0	CC(C)[NH2+]C[C@@H](O)COc1c2ccccc2cc2ccccc12	CC(C)NC[C@@H](O)COc1c2ccccc2cc2ccccc12	mol24420	CC(C)NCC(O)COc1c2ccccc2cc2ccccc12
9.116666667	AttenGpKa training set	1	0	CC(C)(C)[NH2+]C[C@@H](O)COc1cccc2c1C[C@H](O)[C@H](O)C2	CC(C)(C)NC[C@@H](O)COc1cccc2c1C[C@H](O)[C@H](O)C2	mol113	CC(C)(C)NCC(O)COc1cccc2c1C[C@H](O)[C@H](O)C2
9.38	AttenGpKa training set	1	0	CCCC(=O)Nc1ccc(OC[C@H](O)C[NH2+]C(C)C)c(C(C)=O)c1	CCCC(=O)Nc1ccc(OC[C@H](O)CNC(C)C)c(C(C)=O)c1	mol156	CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1
9.89	AttenGpKa training set	1	0	OCC(CO)[NH2+]C[C@@H](O)COc1cc2ccccc2c2ccccc12	OCC(CO)NC[C@@H](O)COc1cc2ccccc2c2ccccc12	mol24421	OCC(CO)NCC(O)COc1cc2ccccc2c2ccccc12
7.53	AttenGpKa training set	1	0	O=C1c2cccc3cccc(c23)C(=O)N1CCC[NH2+]CCCN1C(=O)c2cccc3cccc(c23)C1=O	O=C1c2cccc3cccc(c23)C(=O)N1CCCNCCCN1C(=O)c2cccc3cccc(c23)C1=O	mol24422	O=C1c2cccc3cccc(c23)C(=O)N1CCCNCCCN1C(=O)c2cccc3cccc(c23)C1=O
7.25	AttenGpKa training set	1	0	O=C1c2cccc3c(N4CCCCC4)ccc(c23)C(=O)N1CCC[NH2+]CCCN1C(=O)c2cccc3c(N4CCCCC4)ccc(c23)C1=O,O=C1c2cccc3c(N4CCCCC4)ccc(c23)C(=O)N1CCCNCCCN1C(=O)c2cccc3c([NH+]4CCCCC4)ccc(c23)C1=O	O=C1c2cccc3c(N4CCCCC4)ccc(c23)C(=O)N1CCCNCCCN1C(=O)c2cccc3c(N4CCCCC4)ccc(c23)C1=O	mol24423	O=C1c2cccc3c(N4CCCCC4)ccc(c23)C(=O)N1CCCNCCCN1C(=O)c2cccc3c(N4CCCCC4)ccc(c23)C1=O
6.85	AttenGpKa training set	3	2	CN(C)CC[NH2+]c1ccc2c3c(cccc13)C(=O)N(CCC[NH2+]CCCN1C(=O)c3cccc4c([NH2+]CCN(C)C)ccc(c34)C1=O)C2=O,CN(C)CCNc1ccc2c3c(cccc13)C(=O)N(CCC[NH2+]CCCN1C(=O)c3cccc4c([NH2+]CC[NH+](C)C)ccc(c34)C1=O)C2=O,CN(C)CC[NH2+]c1ccc2c3c(cccc13)C(=O)N(CCCNCCCN1C(=O)c3cccc4c([NH2+]CC[NH+](C)C)ccc(c34)C1=O)C2=O,C[NH+](C)CCNc1ccc2c3c(cccc13)C(=O)N(CCCNCCCN1C(=O)c3cccc4c([NH2+]CC[NH+](C)C)ccc(c34)C1=O)C2=O,CN(C)CC[NH2+]c1ccc2c3c(cccc13)C(=O)N(CCC[NH2+]CCCN1C(=O)c3cccc4c(NCC[NH+](C)C)ccc(c34)C1=O)C2=O,C[NH+](C)CCNc1ccc2c3c(cccc13)C(=O)N(CCC[NH2+]CCCN1C(=O)c3cccc4c(NCC[NH+](C)C)ccc(c34)C1=O)C2=O	CN(C)CCNc1ccc2c3c(cccc13)C(=O)N(CCCNCCCN1C(=O)c3cccc4c([NH2+]CC[NH+](C)C)ccc(c34)C1=O)C2=O,CN(C)CC[NH2+]c1ccc2c3c(cccc13)C(=O)N(CCCNCCCN1C(=O)c3cccc4c(NCC[NH+](C)C)ccc(c34)C1=O)C2=O,CN(C)CCNc1ccc2c3c(cccc13)C(=O)N(CCC[NH2+]CCCN1C(=O)c3cccc4c([NH2+]CCN(C)C)ccc(c34)C1=O)C2=O,CN(C)CC[NH2+]c1ccc2c3c(cccc13)C(=O)N(CCCNCCCN1C(=O)c3cccc4c([NH2+]CCN(C)C)ccc(c34)C1=O)C2=O,CN(C)CCNc1ccc2c3c(cccc13)C(=O)N(CCC[NH2+]CCCN1C(=O)c3cccc4c(NCC[NH+](C)C)ccc(c34)C1=O)C2=O,C[NH+](C)CCNc1ccc2c3c(cccc13)C(=O)N(CCCNCCCN1C(=O)c3cccc4c(NCC[NH+](C)C)ccc(c34)C1=O)C2=O	mol24424	CN(C)CCNc1ccc2c3c(cccc13)C(=O)N(CCCNCCCN1C(=O)c3cccc4c(NCCN(C)C)ccc(c34)C1=O)C2=O
9.776666667	AttenGpKa training set	1	0	C[NH+](C)C	CN(C)C	mol174	CN(C)C
1.2	AttenGpKa training set	1	0	CN(C)C#[NH+]	CN(C)C#N	mol24426	CN(C)C#N
10.075	AttenGpKa training set	1	0	CC[NH+](C)C	CCN(C)C	mol178	CCN(C)C
0.46	AttenGpKa training set	1	0	C[NH+](C)Cl	CN(C)Cl	mol850	CN(C)Cl
7.05	AttenGpKa training set	1	0	C#CC[NH+](C)C	C#CCN(C)C	mol3202	C#CCN(C)C
4.2	AttenGpKa training set	1	0	C[NH+](C)CC#N	CN(C)CC#N	mol183	CN(C)CC#N
8.78	AttenGpKa training set	1	0	C=CC[NH+](C)C	C=CCN(C)C	mol2372	C=CCN(C)C
10.3	AttenGpKa training set	1	0	CC(C)[NH+](C)C	CC(C)N(C)C	mol892	CC(C)N(C)C
10.075	AttenGpKa training set	1	0	CCC[NH+](C)C	CCCN(C)C	mol188	CCCN(C)C
10.315	AttenGpKa training set	1	0	CC[NH+](C)CC	CCN(C)CC	mol187	CCN(C)CC
9.24	AttenGpKa training set	1	0	C[NH+](C)CCO	CN(C)CCO	mol191	CN(C)CCO
1.02	AttenGpKa training set	1	0	CC[NH+](C)Cl	CCN(C)Cl	mol24427	CCN(C)Cl
8.33	AttenGpKa training set	1	0	C#CCC[NH+](C)C	C#CCCN(C)C	mol3228	C#CCCN(C)C
11.94	AttenGpKa training set	1	0	CC1=[N+](C)CCC1	""	mol24428	CC1=[N+](C)CCC1
8.28	AttenGpKa training set	1	0	CC#CC[NH+](C)C	CC#CCN(C)C	mol5917	CC#CCN(C)C
7.0	AttenGpKa training set	1	0	C[NH+](C)CCC#N	CN(C)CCC#N	mol192	CN(C)CCC#N
10.335	AttenGpKa training set	1	0	CCCC[NH+](C)C	CCCCN(C)C	mol198	CCCCN(C)C
9.91	AttenGpKa training set	1	0	CC(C)C[NH+](C)C	CC(C)CN(C)C	mol2367	CC(C)CN(C)C
10.71	AttenGpKa training set	1	0	CC[NH+](CC)CC	CCN(CC)CC	mol197	CCN(CC)CC
10.52	AttenGpKa training set	1	0	C[NH+](C)C(C)(C)C	CN(C)C(C)(C)C	mol1890	CN(C)C(C)(C)C
10.4	AttenGpKa training set	1	0	CC[C@H](C)[NH+](C)C	CC[C@H](C)N(C)C	mol3220	CCC(C)N(C)C
8.96	AttenGpKa training set	1	0	COCC[NH+](C)C	COCCN(C)C	mol204	COCCN(C)C
9.3	AttenGpKa training set	1	0	C[NH+](C)CCCO	CN(C)CCCO	mol203	CN(C)CCCO
7.8	AttenGpKa training set	1	0	C[NH+](C)CCS	C[NH+](C)CC[S-],CN(C)CCS	mol15886	CN(C)CCS
10.75	AttenGpKa training set	0	-1	C[NH+](C)CC[S-],CN(C)CCS	CN(C)CC[S-]	mol15886	CN(C)CCS
1.0	AttenGpKa training set	1	0	CC[NH+](Cl)CC	CCN(Cl)CC	mol3128	CCN(Cl)CC
7.98	AttenGpKa training set	1	0	CCC#CC[NH+](C)C	CCC#CCN(C)C	mol5924	CCC#CCN(C)C
8.88	AttenGpKa training set	1	0	C#CC[C@@H](C)[NH+](C)C	C#CC[C@@H](C)N(C)C	mol24429	C#CCC(C)N(C)C
11.92	AttenGpKa training set	1	0	CC[N+]1=C(C)CCC1	""	mol24430	CC[N+]1=C(C)CCC1
8.79	AttenGpKa training set	1	0	C=CC[NH+](C)CC=C	C=CCN(C)CC=C	mol903	C=CCN(C)CC=C
7.97	AttenGpKa training set	1	0	C#CC[NH+](CC)CC	C#CCN(CC)CC	mol2491	C#CCN(CC)CC
4.5	AttenGpKa training set	1	0	CC[NH+](CC)CC#N	CCN(CC)CC#N	mol3134	CCN(CC)CC#N
8.7	AttenGpKa training set	1	0	C[NH+](C)CCCC#N	CN(C)CCCC#N	mol207	CN(C)CCCC#N
10.845	AttenGpKa training set	1	0	C[C@@H]1CCCC[NH+]1C	C[C@@H]1CCCCN1C	mol12397	CC1CCCCN1C
8.645	AttenGpKa training set	1	0	CC(=O)CC[NH+](C)C	CC(=O)CCN(C)C	mol212	CC(=O)CCN(C)C
10.5	AttenGpKa training set	1	0	CCC[NH+](CC)CC	CCCN(CC)CC	mol24431	CCCN(CC)CC
9.82	AttenGpKa training set	1	0	CC[NH+](CC)CCO	CCN(CC)CCO	mol1822	CCN(CC)CCO
9.36	AttenGpKa training set	1	0	COCCC[NH+](C)C	COCCCN(C)C	mol214	COCCCN(C)C
8.535	AttenGpKa training set	1	0	C[NH+](CCO)CCO	CN(CCO)CCO	mol871	CN(CCO)CCO
-0.6	AttenGpKa training set	1	0	CC[NH+](CC#N)CC#N	CCN(CC#N)CC#N	mol3117	CCN(CC#N)CC#N
8.91	AttenGpKa training set	1	0	CC#CC(C)(C)[NH+](C)C	CC#CC(C)(C)N(C)C	mol5925	CC#CC(C)(C)N(C)C
9.5	AttenGpKa training set	1	0	C[NH+](C)CCCCC#N	CN(C)CCCCC#N	mol218	CN(C)CCCCC#N
7.65	AttenGpKa training set	1	0	CC[NH+](CC)CCC#N	CCN(CC)CCC#N	mol1868	CCN(CC)CCC#N
4.75	AttenGpKa training set	1	0	C[NH+](C)CC(F)(F)F	CN(C)CC(F)(F)F	mol220	CN(C)CC(F)(F)F
10.85333333	AttenGpKa training set	1	0	CC[NH+]1CCCC[C@H]1C	CCN1CCCC[C@H]1C	mol3579	CCN1CCCCC1C
9.1	AttenGpKa training set	1	0	CC(=O)CCC[NH+](C)C	CC(=O)CCCN(C)C	mol223	CC(=O)CCCN(C)C
10.5	AttenGpKa training set	1	0	CC[NH+](C(C)C)C(C)C	CCN(C(C)C)C(C)C	mol13500	CCN(C(C)C)C(C)C
10.1	AttenGpKa training set	1	0	CCCC[NH+](CC)CC	CCCCN(CC)CC	mol24432	CCCCN(CC)CC
3.09	AttenGpKa training set	1	0	C#CC[NH+](CC#C)CC#C	C#CCN(CC#C)CC#C	mol3203	C#CCN(CC#C)CC#C
7.8	AttenGpKa training set	1	0	CC[NH+](CC)CCS	CCN(CC)CCS,CC[NH+](CC)CC[S-]	mol12482	CCN(CC)CCS
10.75	AttenGpKa training set	0	-1	CCN(CC)CCS,CC[NH+](CC)CC[S-]	CCN(CC)CC[S-]	mol12482	CCN(CC)CCS
7.48	AttenGpKa training set	1	0	C[NH+](CCO)CCCl	CN(CCO)CCCl	mol866	CN(CCO)CCCl
8.31	AttenGpKa training set	1	0	C=CC[NH+](CC=C)CC=C	C=CCN(CC=C)CC=C	mol2371	C=CCN(CC=C)CC=C
8.79	AttenGpKa training set	1	0	CCC#CC(C)(C)[NH+](C)C	CCC#CC(C)(C)N(C)C	mol5931	CCC#CC(C)(C)N(C)C
11.9	AttenGpKa training set	1	0	CCCCC1=[N+](C)CCC1	""	mol24433	CCCCC1=[N+](C)CCC1
11.9	AttenGpKa training set	1	0	CCCC[N+]1=C(C)CCC1	""	mol24434	CCCC[N+]1=C(C)CCC1
9.29	AttenGpKa training set	1	0	CC[NH+](CC)CCCC#N	CCN(CC)CCCC#N	mol3178	CCN(CC)CCCC#N
9.13	AttenGpKa training set	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
9.61	AttenGpKa training set	1	0	CC(=O)CCCC[NH+](C)C	CC(=O)CCCCN(C)C	mol229	CC(=O)CCCCN(C)C
10.65	AttenGpKa training set	1	0	CCC[NH+](CCC)CCC	CCCN(CCC)CCC	mol897	CCCN(CCC)CCC
9.0	AttenGpKa training set	1	0	CC(=O)OCCC[NH+](C)C	CC(=O)OCCCN(C)C	mol230	CC(=O)OCCCN(C)C
8.27	AttenGpKa training set	1	0	CC(=O)SCC[NH+](C)C	CC(=O)SCCN(C)C	mol2171	CC(=O)SCCN(C)C
7.77	AttenGpKa training set	1	0	OCC[NH+](CCO)CCO	OCCN(CCO)CCO	mol869	OCCN(CCO)CCO
4.55	AttenGpKa training set	1	0	CC[NH+](CCC#N)CCC#N	CCN(CCC#N)CCC#N	mol3116	CCN(CCC#N)CCC#N
10.08	AttenGpKa training set	1	0	CC[NH+](CC)CCCCC#N	CCN(CC)CCCCC#N	mol914	CCN(CC)CCCCC#N
10.1	AttenGpKa training set	1	0	CCCCCC[NH+](CC)CC	CCCCCCN(CC)CC	mol24435	CCCCCCN(CC)CC
8.93	AttenGpKa training set	1	0	CC[NH+](CC)CCOC(C)=O	CCN(CC)CCOC(C)=O	mol24436	CCN(CC)CCOC(C)=O
9.4	AttenGpKa training set	1	0	CC(=O)OCCCC[NH+](C)C	CC(=O)OCCCCN(C)C	mol236	CC(=O)OCCCCN(C)C
8.0	AttenGpKa training set	1	0	CCC[NH+](CCC)CCS	CCC[NH+](CCC)CC[S-],CCCN(CCC)CCS	mol13119	CCCN(CCC)CCS
10.8	AttenGpKa training set	0	-1	CCC[NH+](CCC)CC[S-],CCCN(CCC)CCS	CCCN(CCC)CC[S-]	mol13119	CCCN(CCC)CCS
8.77	AttenGpKa training set	1	0	CCCC[NH+](CCO)CCO	CCCCN(CCO)CCO	mol5896	CCCCN(CCO)CCO
8.41	AttenGpKa training set	1	0	C[NH+](CCO)Cc1ccccc1	CN(CCO)Cc1ccccc1	mol24437	CN(CCO)Cc1ccccc1
10.46	AttenGpKa training set	1	0	CC[NH+](CC)CCCCCC#N	CCN(CC)CCCCCC#N	mol930	CCN(CC)CCCCCC#N
6.55	AttenGpKa training set	1	0	CC[NH+](CCCl)CCCl	CCN(CCCl)CCCl	mol859	CCN(CCCl)CCCl
11.4	AttenGpKa training set	1	0	""	CN([Si](C)(C)C)[Si](C)(C)C	mol24438	CN([Si](C)(C)C)[Si](C)(C)C
1.1	AttenGpKa training set	1	0	N#CCC[NH+](CCC#N)CCC#N	N#CCCN(CCC#N)CCC#N	mol3130	N#CCCN(CCC#N)CCC#N
6.68	AttenGpKa training set	1	0	CCC[NH+](CCCl)CCCl	CCCN(CCCl)CCCl	mol883	CCCN(CCCl)CCCl
7.3	AttenGpKa training set	1	0	C[NH+](CCCl)Cc1ccccc1	CN(CCCl)Cc1ccccc1	mol24439	CN(CCCl)Cc1ccccc1
10.32	AttenGpKa training set	1	0	CC(C)C[NH+](CC(C)C)CC(C)C	CC(C)CN(CC(C)C)CC(C)C	mol890	CC(C)CN(CC(C)C)CC(C)C
10.89	AttenGpKa training set	1	0	CCCC[NH+](CCCC)CCCC	CCCCN(CCCC)CCCC	mol2047	CCCCN(CCCC)CCCC
7.82	AttenGpKa training set	1	0	C[C@H](O)C[NH+](C[C@H](C)O)C[C@H](C)O	C[C@H](O)CN(C[C@H](C)O)C[C@H](C)O	mol3191	CC(O)CN(CC(C)O)CC(C)O
7.86	AttenGpKa training set	1	0	COCC[NH+](CCOC)CCOC	COCCN(CCOC)CCOC	mol24440	COCCN(CCOC)CCOC
6.61	AttenGpKa training set	1	0	CCCC[NH+](CCCl)CCCl	CCCCN(CCCl)CCCl	mol911	CCCCN(CCCl)CCCl
5.45	AttenGpKa training set	1	0	COCC[NH+](CCCl)CCCl	COCCN(CCCl)CCCl	mol3113	COCCN(CCCl)CCCl
4.37	AttenGpKa training set	1	0	ClCC[NH+](CCCl)CCCl	ClCCN(CCCl)CCCl	mol864	ClCCN(CCCl)CCCl
6.47	AttenGpKa training set	1	0	OCC[NH+](CCO)C(CO)(CO)CO	OCCN(CCO)C(CO)(CO)CO	mol24441	OCCN(CCO)C(CO)(CO)CO
9.43	AttenGpKa training set	1	0	C[NH+](C)CCC(c1ccccc1)c1ccccc1	CN(C)CCC(c1ccccc1)c1ccccc1	mol893	CN(C)CCC(c1ccccc1)c1ccccc1
8.85	AttenGpKa training set	1	0	CC[NH+](CC)CCOC(=O)[C@H](O)c1ccccc1	CCN(CC)CCOC(=O)[C@H](O)c1ccccc1	mol24443	CCN(CC)CCOC(=O)C(O)c1ccccc1
8.886666667	AttenGpKa training set	1	0	C[NH+](C)CCOC(c1ccccc1)c1ccccc1	CN(C)CCOC(c1ccccc1)c1ccccc1	mol87	CN(C)CCOC(c1ccccc1)c1ccccc1
8.54	AttenGpKa training set	1	0	C[NH+](C)CCC(C#N)(c1ccccc1)c1ccccc1	CN(C)CCC(C#N)(c1ccccc1)c1ccccc1	mol3180	CN(C)CCC(C#N)(c1ccccc1)c1ccccc1
9.2	AttenGpKa training set	1	0	C[NH+](C)CCO[C@@](C)(c1ccccc1)c1ccccn1,CN(C)CCO[C@@](C)(c1ccccc1)c1cccc[nH+]1	CN(C)CCO[C@@](C)(c1ccccc1)c1ccccn1	mol14743	CN(C)CCOC(C)(c1ccccc1)c1ccccn1
9.485	AttenGpKa training set	1	0	C[NH+](C)CCCN1c2ccccc2Sc2ccccc21,CN(C)CCC[NH+]1c2ccccc2Sc2ccccc21	CN(C)CCCN1c2ccccc2Sc2ccccc21	mol136	CN(C)CCCN1c2ccccc2Sc2ccccc21
9.1	AttenGpKa training set	1	0	C[C@H](C[NH+]1c2ccccc2Sc2ccccc21)N(C)C,C[C@H](CN1c2ccccc2Sc2ccccc21)[NH+](C)C	C[C@H](CN1c2ccccc2Sc2ccccc21)N(C)C	mol82	CC(CN1c2ccccc2Sc2ccccc21)N(C)C
7.93	AttenGpKa training set	1	0	C[NH+](C)CCOC(=O)[C@@H](c1ccccc1)C1(O)CCCC1	CN(C)CCOC(=O)[C@@H](c1ccccc1)C1(O)CCCC1	mol24444	CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1
8.98	AttenGpKa training set	1	0	C[NH+](C)CCO[C@@](C)(c1ccc(Cl)cc1)c1ccccn1,CN(C)CCO[C@@](C)(c1ccc(Cl)cc1)c1cccc[nH+]1	CN(C)CCO[C@@](C)(c1ccc(Cl)cc1)c1ccccn1	mol24445	CN(C)CCOC(C)(c1ccc(Cl)cc1)c1ccccn1
3.77	AttenGpKa training set	2	1	C[NH+](C)CCO[C@@](C)(c1ccc(Cl)cc1)c1cccc[nH+]1	C[NH+](C)CCO[C@@](C)(c1ccc(Cl)cc1)c1ccccn1,CN(C)CCO[C@@](C)(c1ccc(Cl)cc1)c1cccc[nH+]1	mol24445	CN(C)CCOC(C)(c1ccc(Cl)cc1)c1ccccn1
8.4	AttenGpKa training set	1	0	CN(C)CC[NH2+][C@H](Cc1ccc(Cl)s1)c1ccccn1,C[NH+](C)CCN[C@H](Cc1ccc(Cl)s1)c1ccccn1,CN(C)CCN[C@H](Cc1ccc(Cl)s1)c1cccc[nH+]1	CN(C)CCN[C@H](Cc1ccc(Cl)s1)c1ccccn1	mol24446	CN(C)CCNC(Cc1ccc(Cl)s1)c1ccccn1
8.84	AttenGpKa training set	1	0	C[NH+](C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21	CN(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21	mol16582	CN(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21
8.85	AttenGpKa training set	0	-1	CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1	CCN(CC)CCOC(=O)C([O-])(c1ccccc1)c1ccccc1	mol24447	CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1
8.6	AttenGpKa training set	1	0	C[NH+](C)CCO[C@@H](c1ccccc1)c1ccc(Br)cc1	CN(C)CCO[C@@H](c1ccccc1)c1ccc(Br)cc1	mol3126	CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1
1.91	AttenGpKa training set	2	1	CCCCOc1cc(C(=O)NCC[NH+](CC)CC)c2ccccc2[nH+]1	CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2[nH+]1,CCCCOc1cc(C(=O)NCC[NH+](CC)CC)c2ccccc2n1	mol4373	CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
8.85	AttenGpKa training set	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
9.15	AttenGpKa training set	1	0	COc1ccc2c(c1)[NH+](C[C@H](C)CN(C)C)c1ccccc1[S@@+]2[O-],COc1ccc2c(c1)N(C[C@H](C)C[NH+](C)C)c1ccccc1[S@@+]2[O-]	COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1[S@@+]2[O-]	mol24450	COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1[S+]2[O-]
9.06	AttenGpKa training set	1	0	CC[NH+](CC)CCOC(=O)[C@@H](Cc1cccc2ccccc12)C[C@@H]1CCCO1	CCN(CC)CCOC(=O)[C@@H](Cc1cccc2ccccc12)C[C@@H]1CCCO1	mol24454	CCN(CC)CCOC(=O)C(Cc1cccc2ccccc12)CC1CCCO1
8.27	AttenGpKa training set	1	0	COc1cc(C(=O)NCc2ccc(OCC[NH+](C)C)cc2)cc(OC)c1OC	COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC	mol21821	COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC
4.8	AttenGpKa training set	2	1	C[N+](C)(C)CCOC(N)=[OH+]	C[N+](C)(C)CCOC(N)=O	mol24460	C[N+](C)(C)CCOC(N)=O
9.92	AttenGpKa training set	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
7.153333333	AttenGpKa training set	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
6.87	AttenGpKa training set	2	1	C[C@@H]([NH3+])C[NH3+]	C[C@@H](N)C[NH3+],C[C@@H]([NH3+])CN	mol3183	CC(N)CN
9.86	AttenGpKa training set	1	0	C[C@@H](N)C[NH3+],C[C@@H]([NH3+])CN	C[C@@H](N)CN	mol3183	CC(N)CN
7.41	AttenGpKa training set	2	1	C[NH2+]CC[NH3+]	CNCC[NH3+],C[NH2+]CCN	mol3106	CNCCN
10.27	AttenGpKa training set	1	0	CNCC[NH3+],C[NH2+]CCN	CNCCN	mol3106	CNCCN
8.495	AttenGpKa training set	2	1	[NH3+]CCC[NH3+]	NCCC[NH3+]	mol3184	NCCCN
10.435	AttenGpKa training set	1	0	NCCC[NH3+]	NCCCN	mol3184	NCCCN
6.92	AttenGpKa training set	2	1	C[C@H]([NH3+])[C@@H](C)[NH3+]	C[C@H](N)[C@@H](C)[NH3+]	mol15861	C[C@H](N)[C@@H](C)N
9.97	AttenGpKa training set	2	1	C[C@H]([NH3+])[C@@H](C)[NH3+]	C[C@H](N)[C@@H](C)[NH3+]	mol15861	C[C@H](N)[C@@H](C)N
6.91	AttenGpKa training set	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	AttenGpKa training set	2	1	C[C@@H]([NH3+])[C@@H](C)[NH3+]	C[C@@H](N)[C@@H](C)[NH3+]	mol3217	CC(N)C(C)N
6.485	AttenGpKa training set	2	1	CC(C)([NH3+])C[NH3+]	CC(C)([NH3+])CN,CC(C)(N)C[NH3+]	mol3188	CC(C)(N)CN
9.71	AttenGpKa training set	1	0	CC(C)([NH3+])CN,CC(C)(N)C[NH3+]	CC(C)(N)CN	mol3188	CC(C)(N)CN
10.5	AttenGpKa training set	1	0	C[C@H](N)CC[NH3+],C[C@H]([NH3+])CCN	C[C@H](N)CCN	mol5903	CC(N)CCN
9.53	AttenGpKa training set	1	0	C[NH+](C)CCN,CN(C)CC[NH3+]	CN(C)CCN	mol3096	CN(C)CCN
6.63	AttenGpKa training set	2	1	C[NH+](C)CC[NH3+]	C[NH+](C)CCN,CN(C)CC[NH3+]	mol3096	CN(C)CCN
10.29	AttenGpKa training set	1	0	CNCC[NH2+]C	CNCCNC	mol3124	CNCCNC
7.47	AttenGpKa training set	2	1	C[NH2+]CC[NH2+]C	CNCC[NH2+]C	mol3124	CNCCNC
9.38	AttenGpKa training set	1	0	CC[C@H]([NH3+])CN,CC[C@H](N)C[NH3+]	CC[C@H](N)CN	mol5902	CCC(N)CN
6.39	AttenGpKa training set	2	1	CC[C@H]([NH3+])C[NH3+]	CC[C@H]([NH3+])CN,CC[C@H](N)C[NH3+]	mol5902	CCC(N)CN
10.0	AttenGpKa training set	1	0	CNC[C@@H](C)[NH3+],C[NH2+]C[C@@H](C)N	CNC[C@@H](C)N	mol24465	CNCC(C)N
7.63	AttenGpKa training set	2	1	CC[NH2+]CC[NH3+]	CCNCC[NH3+],CC[NH2+]CCN	mol3099	CCNCCN
10.56	AttenGpKa training set	1	0	CCNCC[NH3+],CC[NH2+]CCN	CCNCCN	mol3099	CCNCCN
10.65	AttenGpKa training set	1	0	NCCCC[NH3+]	NCCCCN	mol3216	NCCCCN
9.2	AttenGpKa training set	2	1	[NH3+]CCCC[NH3+]	NCCCC[NH3+]	mol3216	NCCCCN
3.6	AttenGpKa training set	3	2	[NH3+]CC[NH2+]C[NH3+]	NCC[NH2+]C[NH3+],[NH3+]CCNC[NH3+],NC[NH2+]CC[NH3+]	mol24466	NCCNCN
7.9	AttenGpKa training set	2	1	NCC[NH2+]C[NH3+],[NH3+]CCNC[NH3+],NC[NH2+]CC[NH3+]	NCCNC[NH3+],NCNCC[NH3+],NCC[NH2+]CN	mol24466	NCCNCN
9.5	AttenGpKa training set	1	0	NCCNC[NH3+],NCNCC[NH3+],NCC[NH2+]CN	NCCNCN	mol24466	NCCNCN
3.72	AttenGpKa training set	3	2	[NH3+]CC([NH3+])C[NH3+]	NCC([NH3+])C[NH3+],NC(C[NH3+])C[NH3+]	mol3200	NCC(N)CN
7.95	AttenGpKa training set	2	1	NCC([NH3+])C[NH3+],NC(C[NH3+])C[NH3+]	NCC(N)C[NH3+],NCC([NH3+])CN	mol3200	NCC(N)CN
9.59	AttenGpKa training set	2	1	NCC([NH3+])C[NH3+],NC(C[NH3+])C[NH3+]	NCC(N)C[NH3+],NCC([NH3+])CN	mol3200	NCC(N)CN
8.02	AttenGpKa training set	2	1	[NH3+]CC(O)C[NH3+]	NCC(O)C[NH3+]	mol3187	NCC(O)CN
9.62	AttenGpKa training set	1	0	NCC(O)C[NH3+]	NCC(O)CN	mol3187	NCC(O)CN
9.28	AttenGpKa training set	1	0	CC(=O)NCC[NH3+]	CC(=O)NCCN	mol3087	CC(=O)NCCN
7.67	AttenGpKa training set	1	0	CN(C)C[NH+](C)C	CN(C)CN(C)C	mol24467	CN(C)CN(C)C
10.85	AttenGpKa training set	1	0	NCCCCC[NH3+]	NCCCCCN	mol3234	NCCCCCN
9.58	AttenGpKa training set	2	1	[NH3+]CCCCC[NH3+]	NCCCCC[NH3+]	mol3234	NCCCCCN
8.18	AttenGpKa training set	2	1	CC(C)(C[NH3+])C[NH3+]	CC(C)(CN)C[NH3+]	mol889	CC(C)(CN)CN
10.22	AttenGpKa training set	2	1	CC(C)(C[NH3+])C[NH3+]	CC(C)(CN)C[NH3+]	mol889	CC(C)(CN)CN
7.54	AttenGpKa training set	2	1	CCC[NH2+]CC[NH3+]	CCCNCC[NH3+],CCC[NH2+]CCN	mol3109	CCCNCCN
10.32	AttenGpKa training set	1	0	CCCNCC[NH3+],CCC[NH2+]CCN	CCCNCCN	mol3109	CCCNCCN
7.7	AttenGpKa training set	2	1	CC(C)[NH2+]CC[NH3+]	CC(C)[NH2+]CCN,CC(C)NCC[NH3+]	mol3105	CC(C)NCCN
10.62	AttenGpKa training set	1	0	CC(C)[NH2+]CCN,CC(C)NCC[NH3+]	CC(C)NCCN	mol3105	CC(C)NCCN
9.75	AttenGpKa training set	1	0	C[NH+](C)CCCN,CN(C)CCC[NH3+]	CN(C)CCCN	mol5867	CN(C)CCCN
6.9	AttenGpKa training set	3	2	[NH3+]CC(C[NH3+])C[NH3+]	NCC(C[NH3+])C[NH3+]	mol3185	NCC(CN)CN
8.9	AttenGpKa training set	3	2	[NH3+]CC(C[NH3+])C[NH3+]	NCC(C[NH3+])C[NH3+]	mol3185	NCC(CN)CN
10.5	AttenGpKa training set	2	1	NCC(C[NH3+])C[NH3+]	NCC(CN)C[NH3+]	mol3185	NCC(CN)CN
3.915	AttenGpKa training set	3	2	[NH3+]CC[NH2+]CC[NH3+]	NCC[NH2+]CC[NH3+],[NH3+]CCNCC[NH3+]	mol3089	NCCNCCN
8.92	AttenGpKa training set	2	1	NCC[NH2+]CC[NH3+],[NH3+]CCNCC[NH3+]	NCC[NH2+]CCN,NCCNCC[NH3+]	mol3089	NCCNCCN
9.715	AttenGpKa training set	1	0	NCC[NH2+]CCN,NCCNCC[NH3+]	NCCNCCN	mol3089	NCCNCCN
7.025	AttenGpKa training set	2	1	C[N+](C)(C)CC[NH3+]	C[N+](C)(C)CCN	mol5860	C[N+](C)(C)CCN
6.83	AttenGpKa training set	2	1	[NH3+]CC[NH2+]CCO	[NH3+]CCNCCO,NCC[NH2+]CCO	mol3102	NCCNCCO
9.82	AttenGpKa training set	1	0	[NH3+]CCNCCO,NCC[NH2+]CCO	NCCNCCO	mol3102	NCCNCCO
9.73	AttenGpKa training set	1	0	NCCOCC[NH3+]	NCCOCCN	mol3088	NCCOCCN
7.78	AttenGpKa training set	2	1	[NH3+]CCOCC[NH3+]	NCCOCC[NH3+]	mol3088	NCCOCCN
8.56	AttenGpKa training set	2	1	NCN(C[NH3+])C[NH3+],NC[NH+](CN)C[NH3+]	NC[NH+](CN)CN,NCN(CN)C[NH3+]	mol24468	NCN(CN)CN
9.59	AttenGpKa training set	1	0	NC[NH+](CN)CN,NCN(CN)C[NH3+]	NCN(CN)CN	mol24468	NCN(CN)CN
10.29	AttenGpKa training set	1	0	NC[NH+](CN)CN,NCN(CN)C[NH3+]	NCN(CN)CN	mol24468	NCN(CN)CN
9.83	AttenGpKa training set	1	0	NCCCCCC[NH3+]	NCCCCCCN	mol3245	NCCCCCCN
10.93	AttenGpKa training set	1	0	NCCCCCC[NH3+]	NCCCCCCN	mol3245	NCCCCCCN
10.13	AttenGpKa training set	1	0	C[NH+](C)CC(C)(C)N,CN(C)CC(C)(C)[NH3+]	CN(C)CC(C)(C)N	mol24469	CN(C)CC(C)(C)N
6.56	AttenGpKa training set	2	1	CC(C)([NH3+])C(C)(C)[NH3+]	CC(C)(N)C(C)(C)[NH3+]	mol3219	CC(C)(N)C(C)(C)N
10.13	AttenGpKa training set	2	1	CC(C)([NH3+])C(C)(C)[NH3+]	CC(C)(N)C(C)(C)[NH3+]	mol3219	CC(C)(N)C(C)(C)N
7.07	AttenGpKa training set	2	1	CC[NH+](CC)CC[NH3+]	CC[NH+](CC)CCN,CCN(CC)CC[NH3+]	mol3095	CCN(CC)CCN
10.02	AttenGpKa training set	1	0	CC[NH+](CC)CCN,CCN(CC)CC[NH3+]	CCN(CC)CCN	mol3095	CCN(CC)CCN
7.53	AttenGpKa training set	2	1	CCCC[NH2+]CC[NH3+]	CCCCNCC[NH3+],CCCC[NH2+]CCN	mol3093	CCCCNCCN
10.3	AttenGpKa training set	1	0	CCCCNCC[NH3+],CCCC[NH2+]CCN	CCCCNCCN	mol3093	CCCCNCCN
9.15	AttenGpKa training set	1	0	CN(C)CC[NH+](C)C	CN(C)CCN(C)C	mol862	CN(C)CCN(C)C
7.7	AttenGpKa training set	2	1	CC[NH2+]CC[NH2+]CC	CCNCC[NH2+]CC	mol3120	CCNCCNCC
10.46	AttenGpKa training set	1	0	CCNCC[NH2+]CC	CCNCCNCC	mol3120	CCNCCNCC
10.08	AttenGpKa training set	1	0	CC[C@@H]([NH3+])[C@@H](N)CC	CC[C@@H](N)[C@@H](N)CC	mol24471	CCC(N)C(N)CC
6.94	AttenGpKa training set	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
9.86	AttenGpKa training set	1	0	C[C@@H](O)CNCC[NH3+],C[C@@H](O)C[NH2+]CCN	C[C@@H](O)CNCCN	mol3103	CC(O)CNCCN
6.78	AttenGpKa training set	2	1	[NH3+]CC[NH2+]CCCO	[NH3+]CCNCCCO,NCC[NH2+]CCCO	mol3104	NCCNCCCO
9.76	AttenGpKa training set	1	0	[NH3+]CCNCCCO,NCC[NH2+]CCCO	NCCNCCCO	mol3104	NCCNCCCO
8.84	AttenGpKa training set	2	1	[NH3+]CCSCC[NH3+]	NCCSCC[NH3+]	mol3150	NCCSCCN
9.64	AttenGpKa training set	1	0	NCCSCC[NH3+]	NCCSCCN	mol3150	NCCSCCN
9.63	AttenGpKa training set	1	0	[NH3+]CCN1CCNCC1,NCCN1CC[NH2+]CC1,NCC[NH+]1CCNCC1	NCCN1CCNCC1	mol3959	NCCN1CCNCC1
8.51	AttenGpKa training set	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
10.6	AttenGpKa training set	1	0	CN(C)CCC[NH+](C)C	CN(C)CCCN(C)C	mol3166	CN(C)CCCN(C)C
7.87	AttenGpKa training set	3	2	[NH3+]CCC[NH2+]CCC[NH3+]	NCCC[NH2+]CCC[NH3+],[NH3+]CCCNCCC[NH3+]	mol3156	NCCCNCCCN
9.63	AttenGpKa training set	3	2	[NH3+]CCC[NH2+]CCC[NH3+]	NCCC[NH2+]CCC[NH3+],[NH3+]CCCNCCC[NH3+]	mol3156	NCCCNCCCN
10.675	AttenGpKa training set	1	0	NCCCNCCC[NH3+],NCCC[NH2+]CCCN	NCCCNCCCN	mol3156	NCCCNCCCN
8.55	AttenGpKa training set	1	0	NC[C@H]([NH3+])c1ccccc1,N[C@@H](C[NH3+])c1ccccc1	NC[C@H](N)c1ccccc1	mol6239	NCC(N)c1ccccc1
7.76	AttenGpKa training set	2	1	[NH3+]C[C@H]([NH3+])c1ccccc1	NC[C@H]([NH3+])c1ccccc1,N[C@@H](C[NH3+])c1ccccc1	mol6239	NCC(N)c1ccccc1
10.1	AttenGpKa training set	1	0	NCCCCCCCC[NH3+]	NCCCCCCCCN	mol3256	NCCCCCCCCN
11.0	AttenGpKa training set	1	0	NCCCCCCCC[NH3+]	NCCCCCCCCN	mol3256	NCCCCCCCCN
7.835	AttenGpKa training set	2	1	CCC[NH2+]CC[NH2+]CCC	CCCNCC[NH2+]CCC	mol3125	CCCNCCNCCC
10.62	AttenGpKa training set	1	0	CCCNCC[NH2+]CCC	CCCNCCNCCC	mol3125	CCCNCCNCCC
10.8	AttenGpKa training set	1	0	CN(C)CCCC[NH+](C)C	CN(C)CCCCN(C)C	mol24473	CN(C)CCCCN(C)C
10.4	AttenGpKa training set	1	0	CC(C)NCC[NH2+]C(C)C	CC(C)NCCNC(C)C	mol3123	CC(C)NCCNC(C)C
7.59	AttenGpKa training set	2	1	CC(C)[NH2+]CC[NH2+]C(C)C	CC(C)NCC[NH2+]C(C)C	mol3123	CC(C)NCCNC(C)C
10.54	AttenGpKa training set	1	0	CN(CCCN)CCC[NH3+],C[NH+](CCCN)CCCN	CN(CCCN)CCCN	mol5863	CN(CCCN)CCCN
9.37	AttenGpKa training set	3	2	C[NH+](CCC[NH3+])CCC[NH3+]	C[NH+](CCCN)CCC[NH3+],CN(CCC[NH3+])CCC[NH3+]	mol5863	CN(CCCN)CCCN
6.44	AttenGpKa training set	3	2	C[NH+](CCC[NH3+])CCC[NH3+]	C[NH+](CCCN)CCC[NH3+],CN(CCC[NH3+])CCC[NH3+]	mol5863	CN(CCCN)CCCN
9.835	AttenGpKa training set	1	0	NCCNCCNCC[NH3+],NCCNCC[NH2+]CCN	NCCNCCNCCN	mol3111	NCCNCCNCCN
9.13	AttenGpKa training set	2	1	[NH3+]CCNCCNCC[NH3+],NCCNCC[NH2+]CC[NH3+],NCC[NH2+]CCNCC[NH3+],NCC[NH2+]CC[NH2+]CCN	NCCNCCNCC[NH3+],NCCNCC[NH2+]CCN	mol3111	NCCNCCNCCN
6.605	AttenGpKa training set	3	2	[NH3+]CCNCC[NH2+]CC[NH3+],NCC[NH2+]CC[NH2+]CC[NH3+]	[NH3+]CCNCCNCC[NH3+],NCCNCC[NH2+]CC[NH3+],NCC[NH2+]CCNCC[NH3+],NCC[NH2+]CC[NH2+]CCN	mol3111	NCCNCCNCCN
3.28	AttenGpKa training set	4	3	[NH3+]CC[NH2+]CC[NH2+]CC[NH3+]	[NH3+]CCNCC[NH2+]CC[NH3+],NCC[NH2+]CC[NH2+]CC[NH3+]	mol3111	NCCNCCNCCN
8.42	AttenGpKa training set	1	0	CC[NH+](CC)CC(N)(N)N,CCN(CC)CC(N)(N)[NH3+]	CCN(CC)CC(N)(N)N	mol24474	CCN(CC)CC(N)(N)N
9.44	AttenGpKa training set	1	0	CC[NH+](CC)CC(N)(N)N,CCN(CC)CC(N)(N)[NH3+]	CCN(CC)CC(N)(N)N	mol24474	CCN(CC)CC(N)(N)N
10.13	AttenGpKa training set	1	0	CC[NH+](CC)CC(N)(N)N,CCN(CC)CC(N)(N)[NH3+]	CCN(CC)CC(N)(N)N	mol24474	CCN(CC)CC(N)(N)N
10.14	AttenGpKa training set	1	0	NCCN(CCN)CC[NH3+],NCC[NH+](CCN)CCN	NCCN(CCN)CCN	mol24475	NCCN(CCN)CCN
9.42	AttenGpKa training set	3	2	NCC[NH+](CC[NH3+])CC[NH3+],[NH3+]CCN(CC[NH3+])CC[NH3+]	NCCN(CC[NH3+])CC[NH3+],NCC[NH+](CCN)CC[NH3+]	mol24475	NCCN(CCN)CCN
8.41	AttenGpKa training set	3	2	NCC[NH+](CC[NH3+])CC[NH3+],[NH3+]CCN(CC[NH3+])CC[NH3+]	NCCN(CC[NH3+])CC[NH3+],NCC[NH+](CCN)CC[NH3+]	mol24475	NCCN(CCN)CCN
9.73	AttenGpKa training set	1	0	NCCOCCOCC[NH3+]	NCCOCCOCCN	mol3110	NCCOCCOCCN
8.74	AttenGpKa training set	1	0	NCCOCCOCC[NH3+]	NCCOCCOCCN	mol3110	NCCOCCOCCN
9.13	AttenGpKa training set	1	0	[NH3+]CCNC(=O)c1ccccc1	NCCNC(=O)c1ccccc1	mol3090	NCCNC(=O)c1ccccc1
9.6	AttenGpKa training set	2	1	[NH3+]CCOCCSCC[NH3+]	NCCSCCOCC[NH3+],NCCOCCSCC[NH3+]	mol3098	NCCOCCSCCN
8.68	AttenGpKa training set	2	1	[NH3+]CCOCCSCC[NH3+]	NCCSCCOCC[NH3+],NCCOCCSCC[NH3+]	mol3098	NCCOCCSCCN
10.19	AttenGpKa training set	1	0	CCCCNCC[NH2+]CCCC	CCCCNCCNCCCC	mol3115	CCCCNCCNCCCC
7.46	AttenGpKa training set	2	1	CCCC[NH2+]CC[NH2+]CCCC	CCCCNCC[NH2+]CCCC	mol3115	CCCCNCCNCCCC
6.65	AttenGpKa training set	1	0	CCC(N)(CC)C([NH3+])(CC)CC	CCC(N)(CC)C(N)(CC)CC	mol24476	CCC(N)(CC)C(N)(CC)CC
9.3	AttenGpKa training set	1	0	CCC(N)(CC)C([NH3+])(CC)CC	CCC(N)(CC)C(N)(CC)CC	mol24476	CCC(N)(CC)C(N)(CC)CC
9.395	AttenGpKa training set	1	0	NCCSCCSCC[NH3+]	NCCSCCSCCN	mol3112	NCCSCCSCCN
8.495	AttenGpKa training set	1	0	NCCSCCSCC[NH3+]	NCCSCCSCCN	mol3112	NCCSCCSCCN
8.2	AttenGpKa training set	2	1	CC[NH+](CC)CCC[NH+](CC)CC	CCN(CC)CCC[NH+](CC)CC	mol884	CCN(CC)CCCN(CC)CC
3.43	AttenGpKa training set	5	4	[NH3+]CC[NH2+]CC[NH2+]CC[NH2+]CC[NH3+]	[NH3+]CCNCC[NH2+]CC[NH2+]CC[NH3+],[NH3+]CC[NH2+]CCNCC[NH2+]CC[NH3+],NCC[NH2+]CC[NH2+]CC[NH2+]CC[NH3+]	mol5832	NCCNCCNCCNCCN
5.08	AttenGpKa training set	4	3	[NH3+]CCNCC[NH2+]CC[NH2+]CC[NH3+],[NH3+]CC[NH2+]CCNCC[NH2+]CC[NH3+],NCC[NH2+]CC[NH2+]CC[NH2+]CC[NH3+]	[NH3+]CCNCCNCC[NH2+]CC[NH3+],NCC[NH2+]CCNCC[NH2+]CC[NH3+],[NH3+]CCNCC[NH2+]CCNCC[NH3+],NCC[NH2+]CC[NH2+]CC[NH2+]CCN,NCCNCC[NH2+]CC[NH2+]CC[NH3+],NCC[NH2+]CC[NH2+]CCNCC[NH3+]	mol5832	NCCNCCNCCNCCN
8.19	AttenGpKa training set	3	2	[NH3+]CCNCCNCC[NH2+]CC[NH3+],NCC[NH2+]CCNCC[NH2+]CC[NH3+],[NH3+]CCNCC[NH2+]CCNCC[NH3+],NCC[NH2+]CC[NH2+]CC[NH2+]CCN,NCCNCC[NH2+]CC[NH2+]CC[NH3+],NCC[NH2+]CC[NH2+]CCNCC[NH3+]	NCCNCC[NH2+]CC[NH2+]CCN,NCCNCC[NH2+]CCNCC[NH3+],NCCNCCNCC[NH2+]CC[NH3+],[NH3+]CCNCCNCCNCC[NH3+],NCC[NH2+]CCNCC[NH2+]CCN,NCC[NH2+]CCNCCNCC[NH3+]	mol5832	NCCNCCNCCNCCN
9.27	AttenGpKa training set	2	1	NCCNCC[NH2+]CC[NH2+]CCN,NCCNCC[NH2+]CCNCC[NH3+],NCCNCCNCC[NH2+]CC[NH3+],[NH3+]CCNCCNCCNCC[NH3+],NCC[NH2+]CCNCC[NH2+]CCN,NCC[NH2+]CCNCCNCC[NH3+]	NCCNCCNCC[NH2+]CCN,NCCNCCNCCNCC[NH3+],NCCNCC[NH2+]CCNCCN	mol5832	NCCNCCNCCNCCN
9.85	AttenGpKa training set	1	0	NCCNCCNCC[NH2+]CCN,NCCNCCNCCNCC[NH3+],NCCNCC[NH2+]CCNCCN	NCCNCCNCCNCCN	mol5832	NCCNCCNCCNCCN
8.84	AttenGpKa training set	2	1	CCNCc1cccc(C[NH2+]CC)[nH+]1,CC[NH2+]Cc1cccc(C[NH2+]CC)n1	CCNCc1cccc(CNCC)[nH+]1,CCNCc1cccc(C[NH2+]CC)n1	mol24477	CCNCc1cccc(CNCC)n1
9.59	AttenGpKa training set	1	0	CCNCc1cccc(CNCC)[nH+]1,CCNCc1cccc(C[NH2+]CC)n1	CCNCc1cccc(CNCC)n1	mol24477	CCNCc1cccc(CNCC)n1
6.6	AttenGpKa training set	2	1	CC[C@@H](CO)[NH2+]CC[NH2+][C@@H](CC)CO	CC[C@@H](CO)NCC[NH2+][C@@H](CC)CO	mol17466	CC[C@@H](CO)NCCN[C@@H](CC)CO
9.5	AttenGpKa training set	1	0	CC[C@@H](CO)NCC[NH2+][C@@H](CC)CO	CC[C@@H](CO)NCCN[C@@H](CC)CO	mol17466	CC[C@@H](CO)NCCN[C@@H](CC)CO
8.85	AttenGpKa training set	2	1	CCC[NH2+]Cc1cccc(C[NH2+]CCC)n1,CCCNCc1cccc(C[NH2+]CCC)[nH+]1	CCCNCc1cccc(CNCCC)[nH+]1,CCCNCc1cccc(C[NH2+]CCC)n1	mol24478	CCCNCc1cccc(CNCCC)n1
9.36	AttenGpKa training set	1	0	CCCNCc1cccc(CNCCC)[nH+]1,CCCNCc1cccc(C[NH2+]CCC)n1	CCCNCc1cccc(CNCCC)n1	mol24478	CCCNCc1cccc(CNCCC)n1
9.8	AttenGpKa training set	1	0	CCN(CC)C[C@@H](C)S[C@H](C)C[NH+](CC)CC	CCN(CC)C[C@@H](C)S[C@H](C)CN(CC)CC	mol24479	CCN(CC)CC(C)SC(C)CN(CC)CC
5.72	AttenGpKa training set	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
2.43	AttenGpKa training set	4	3	c1ccc(C[NH2+]Cc2cccc(C[NH2+]Cc3cccc[nH+]3)n2)[nH+]c1,c1ccc(CNCc2cccc(C[NH2+]Cc3cccc[nH+]3)[nH+]2)[nH+]c1,c1ccc(C[NH2+]Cc2cccc(C[NH2+]Cc3cccc[nH+]3)[nH+]2)nc1	c1ccc(C[NH2+]Cc2cccc(C[NH2+]Cc3ccccn3)[nH+]2)nc1,c1ccc(CNCc2cccc(C[NH2+]Cc3cccc[nH+]3)n2)[nH+]c1,c1ccc(CNCc2cccc(C[NH2+]Cc3cccc[nH+]3)[nH+]2)nc1,c1ccc(C[NH2+]Cc2cccc(CNCc3cccc[nH+]3)[nH+]2)nc1,c1ccc(CNCc2cccc(CNCc3cccc[nH+]3)[nH+]2)[nH+]c1,c1ccc(C[NH2+]Cc2cccc(C[NH2+]Cc3cccc[nH+]3)n2)nc1	mol6389	c1ccc(CNCc2cccc(CNCc3ccccn3)n2)nc1
7.09	AttenGpKa training set	1	0	c1ccc(CNCc2cccc(CNCc3ccccn3)[nH+]2)nc1,c1ccc(CNCc2cccc(C[NH2+]Cc3ccccn3)n2)nc1,c1ccc(CNCc2cccc(CNCc3cccc[nH+]3)n2)nc1	c1ccc(CNCc2cccc(CNCc3ccccn3)n2)nc1	mol6389	c1ccc(CNCc2cccc(CNCc3ccccn3)n2)nc1
7.7	AttenGpKa training set	1	0	c1ccc(CNCc2cccc(CNCc3ccccn3)[nH+]2)nc1,c1ccc(CNCc2cccc(C[NH2+]Cc3ccccn3)n2)nc1,c1ccc(CNCc2cccc(CNCc3cccc[nH+]3)n2)nc1	c1ccc(CNCc2cccc(CNCc3ccccn3)n2)nc1	mol6389	c1ccc(CNCc2cccc(CNCc3ccccn3)n2)nc1
7.54	AttenGpKa training set	1	0	CN(C)CC(=O)c1ccc2c(c1)oc1cc(C(=O)C[NH+](C)C)ccc12	CN(C)CC(=O)c1ccc2c(c1)oc1cc(C(=O)CN(C)C)ccc12	mol24480	CN(C)CC(=O)c1ccc2c(c1)oc1cc(C(=O)CN(C)C)ccc12
8.27	AttenGpKa training set	1	0	CN(C)CC(=O)c1ccc2c(c1)oc1cc(C(=O)C[NH+](C)C)ccc12	CN(C)CC(=O)c1ccc2c(c1)oc1cc(C(=O)CN(C)C)ccc12	mol24480	CN(C)CC(=O)c1ccc2c(c1)oc1cc(C(=O)CN(C)C)ccc12
7.42	AttenGpKa training set	1	0	CN(C)CC(=O)c1ccc2c(c1)sc1cc(C(=O)C[NH+](C)C)ccc12	CN(C)CC(=O)c1ccc2c(c1)sc1cc(C(=O)CN(C)C)ccc12	mol24481	CN(C)CC(=O)c1ccc2c(c1)sc1cc(C(=O)CN(C)C)ccc12
8.15	AttenGpKa training set	1	0	CN(C)CC(=O)c1ccc2c(c1)sc1cc(C(=O)C[NH+](C)C)ccc12	CN(C)CC(=O)c1ccc2c(c1)sc1cc(C(=O)CN(C)C)ccc12	mol24481	CN(C)CC(=O)c1ccc2c(c1)sc1cc(C(=O)CN(C)C)ccc12
10.26	AttenGpKa training set	2	1	C[Si](C)(C[NH2+]C1CCCCC1)O[Si](C)(C)C[NH2+]C1CCCCC1	C[Si](C)(CNC1CCCCC1)O[Si](C)(C)C[NH2+]C1CCCCC1	mol15611	C[Si](C)(CNC1CCCCC1)O[Si](C)(C)CNC1CCCCC1
8.16	AttenGpKa training set	1	0	CCN(CC)CC(=O)c1ccc2c(c1)Cc1cc(C(=O)C[NH+](CC)CC)ccc1-2	CCN(CC)CC(=O)c1ccc2c(c1)Cc1cc(C(=O)CN(CC)CC)ccc1-2	mol24482	CCN(CC)CC(=O)c1ccc2c(c1)Cc1cc(C(=O)CN(CC)CC)ccc1-2
8.89	AttenGpKa training set	1	0	CCN(CC)CC(=O)c1ccc2c(c1)Cc1cc(C(=O)C[NH+](CC)CC)ccc1-2	CCN(CC)CC(=O)c1ccc2c(c1)Cc1cc(C(=O)CN(CC)CC)ccc1-2	mol24482	CCN(CC)CC(=O)c1ccc2c(c1)Cc1cc(C(=O)CN(CC)CC)ccc1-2
8.73	AttenGpKa training set	1	0	CCN(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCC[NH+](CC)CC)ccc1-2	CCN(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCCN(CC)CC)ccc1-2	mol24483	CCN(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCCN(CC)CC)ccc1-2
9.35	AttenGpKa training set	1	0	CCN(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCC[NH+](CC)CC)ccc1-2	CCN(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCCN(CC)CC)ccc1-2	mol24483	CCN(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCCN(CC)CC)ccc1-2
3.06	AttenGpKa training set	5	4	c1cc2cc(c1)C[NH2+][C@@H]1CCCC[C@H]1[NH2+]Cc1cccc([nH+]1)C[NH2+][C@@H]1CCCC[C@H]1[NH2+]C2	c1cc2cc(c1)C[NH2+][C@@H]1CCCC[C@H]1[NH2+]Cc1cccc(n1)C[NH2+][C@@H]1CCCC[C@H]1[NH2+]C2,c1cc2cc(c1)C[NH2+][C@@H]1CCCC[C@H]1[NH2+]Cc1cccc([nH+]1)C[NH2+][C@@H]1CCCC[C@H]1NC2,c1cc2cc(c1)C[NH2+][C@@H]1CCCC[C@H]1[NH2+]Cc1cccc([nH+]1)CN[C@@H]1CCCC[C@H]1[NH2+]C2	mol24484	c1cc2cc(c1)CN[C@@H]1CCCC[C@H]1NCc1cccc(n1)CN[C@@H]1CCCC[C@H]1NC2
4.97	AttenGpKa training set	4	3	c1cc2cc(c1)C[NH2+][C@@H]1CCCC[C@H]1[NH2+]Cc1cccc(n1)C[NH2+][C@@H]1CCCC[C@H]1[NH2+]C2,c1cc2cc(c1)C[NH2+][C@@H]1CCCC[C@H]1[NH2+]Cc1cccc([nH+]1)C[NH2+][C@@H]1CCCC[C@H]1NC2,c1cc2cc(c1)C[NH2+][C@@H]1CCCC[C@H]1[NH2+]Cc1cccc([nH+]1)CN[C@@H]1CCCC[C@H]1[NH2+]C2	c1cc2cc(c1)C[NH2+][C@@H]1CCCC[C@H]1[NH2+]Cc1cccc([nH+]1)CN[C@@H]1CCCC[C@H]1NC2,c1cc2cc(c1)C[NH2+][C@@H]1CCCC[C@H]1[NH2+]Cc1cccc(n1)C[NH2+][C@@H]1CCCC[C@H]1NC2,c1cc2cc(c1)C[NH2+][C@@H]1CCCC[C@H]1NCc1cccc([nH+]1)C[NH2+][C@@H]1CCCC[C@H]1NC2,c1cc2cc(c1)CN[C@@H]1CCCC[C@H]1[NH2+]Cc1cccc([nH+]1)C[NH2+][C@@H]1CCCC[C@H]1NC2,c1cc2cc(c1)C[NH2+][C@@H]1CCCC[C@H]1NCc1cccc([nH+]1)CN[C@@H]1CCCC[C@H]1[NH2+]C2,c1cc2cc(c1)C[NH2+][C@@H]1CCCC[C@H]1[NH2+]Cc1cccc(n1)CN[C@@H]1CCCC[C@H]1[NH2+]C2	mol24484	c1cc2cc(c1)CN[C@@H]1CCCC[C@H]1NCc1cccc(n1)CN[C@@H]1CCCC[C@H]1NC2
8.53	AttenGpKa training set	1	0	c1cc2cc(c1)CN[C@@H]1CCCC[C@H]1[NH2+]Cc1cccc(n1)CN[C@@H]1CCCC[C@H]1NC2,c1cc2cc(c1)CN[C@@H]1CCCC[C@H]1NCc1cccc([nH+]1)CN[C@@H]1CCCC[C@H]1NC2,c1cc2cc(c1)C[NH2+][C@@H]1CCCC[C@H]1NCc1cccc(n1)CN[C@@H]1CCCC[C@H]1NC2	c1cc2cc(c1)CN[C@@H]1CCCC[C@H]1NCc1cccc(n1)CN[C@@H]1CCCC[C@H]1NC2	mol24484	c1cc2cc(c1)CN[C@@H]1CCCC[C@H]1NCc1cccc(n1)CN[C@@H]1CCCC[C@H]1NC2
9.07	AttenGpKa training set	1	0	c1cc2cc(c1)CN[C@@H]1CCCC[C@H]1[NH2+]Cc1cccc(n1)CN[C@@H]1CCCC[C@H]1NC2,c1cc2cc(c1)CN[C@@H]1CCCC[C@H]1NCc1cccc([nH+]1)CN[C@@H]1CCCC[C@H]1NC2,c1cc2cc(c1)C[NH2+][C@@H]1CCCC[C@H]1NCc1cccc(n1)CN[C@@H]1CCCC[C@H]1NC2	c1cc2cc(c1)CN[C@@H]1CCCC[C@H]1NCc1cccc(n1)CN[C@@H]1CCCC[C@H]1NC2	mol24484	c1cc2cc(c1)CN[C@@H]1CCCC[C@H]1NCc1cccc(n1)CN[C@@H]1CCCC[C@H]1NC2
8.04	AttenGpKa training set	1	0	C1C[NH2+]1	C1CN1	mol170	C1CN1
8.5	AttenGpKa training set	1	0	C[C@H]1C[NH2+]1	C[C@H]1CN1	mol21810	CC1CN1
11.29	AttenGpKa training set	1	0	C1C[NH2+]C1	C1CNC1	mol173	C1CNC1
7.86	AttenGpKa training set	1	0	C[NH+]1CC1	CN1CC1	mol172	CN1CC1
9.13	AttenGpKa training set	1	0	[NH3+]C1CC1	NC1CC1	mol2563	NC1CC1
10.5	AttenGpKa training set	1	0	C1=CC[NH2+]C1	C1=CCNC1	mol24486	C1=CCNC1
8.29	AttenGpKa training set	1	0	CC[C@@H]1C[NH2+]1	CC[C@@H]1CN1	mol3556	CCC1CN1
7.93	AttenGpKa training set	1	0	CC[NH+]1CC1	CCN1CC1	mol1229	CCN1CC1
8.61	AttenGpKa training set	1	0	CC1(C)C[NH2+]1	CC1(C)CN1	mol1227	CC1(C)CN1
8.69	AttenGpKa training set	1	0	C[C@@H]1[NH2+][C@H]1C	C[C@@H]1N[C@H]1C	mol1228	C[C@@H]1N[C@H]1C
8.72	AttenGpKa training set	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
11.27	AttenGpKa training set	1	0	C1CC[NH2+]C1	C1CCNC1	mol177	C1CCNC1
10.04	AttenGpKa training set	1	0	[NH3+]C1CCC1	NC1CCC1	mol5953	NC1CCC1
10.4	AttenGpKa training set	1	0	C[NH+]1CCC1	CN1CCC1	mol2113	CN1CCC1
9.3	AttenGpKa training set	1	0	[NH3+][C@H]1[C@H]2C[C@@H]1C2	N[C@H]1[C@H]2C[C@@H]1C2	mol24487	NC1C2CC1C2
10.4	AttenGpKa training set	1	0	C1=CC[NH2+]CC1	C1=CCNCC1	mol24488	C1=CCNCC1
8.58	AttenGpKa training set	1	0	[NH3+]C12CC(C1)C2	NC12CC(C1)C2	mol5970	NC12CC(C1)C2
10.69	AttenGpKa training set	1	0	[NH3+]C1CCCC1	NC1CCCC1	mol1881	NC1CCCC1
10.46	AttenGpKa training set	1	0	C[NH+]1CCCC1	CN1CCCC1	mol185	CN1CCCC1
11.17	AttenGpKa training set	1	0	C1CC[NH2+]CC1	C1CCNCC1	mol184	C1CCNCC1
9.82	AttenGpKa training set	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
5.556666667	AttenGpKa training set	2	1	C1C[NH2+]CC[NH2+]1	C1C[NH2+]CCN1	mol3958	C1CNCCN1
10.4	AttenGpKa training set	1	0	O[C@H]1CC[NH2+]C1	O[C@H]1CCNC1	mol24489	OC1CCNC1
8.425	AttenGpKa training set	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
6.2	AttenGpKa training set	1	0	C1CSC[NH2+]1	C1CSCN1	mol4241	C1CSCN1
9.4	AttenGpKa training set	1	0	F[C@@H]1CC[NH2+]C1	F[C@@H]1CCNC1	mol190	FC1CCNC1
8.95	AttenGpKa training set	1	0	[NH3+]Cc1ccc[nH]1	NCc1ccc[nH]1	mol3857	NCc1ccc[nH]1
9.3	AttenGpKa training set	1	0	[NH3+][C@]12CC[C@H](C1)C2	N[C@]12CC[C@H](C1)C2	mol14276	NC12CCC(C1)C2
10.4	AttenGpKa training set	1	0	C[C@@H]1C=C[C@H](C)[NH2+]1	C[C@@H]1C=C[C@H](C)N1	mol24490	CC1C=CC(C)N1
7.43	AttenGpKa training set	1	0	CC[C@@H]1CC=C[NH2+]1	CC[C@@H]1CC=CN1	mol24491	CCC1CC=CN1
10.64	AttenGpKa training set	1	0	[NH3+]C1CCCCC1	NC1CCCCC1	mol953	NC1CCCCC1
10.43	AttenGpKa training set	1	0	CC[C@H]1CCC[NH2+]1	CC[C@H]1CCCN1	mol3882	CCC1CCCN1
10.98	AttenGpKa training set	1	0	C[C@H]1CCCC[NH2+]1	C[C@H]1CCCCN1	mol3581	CC1CCCCN1
10.8	AttenGpKa training set	1	0	C[C@@H]1CCC[NH2+]C1	C[C@@H]1CCCNC1	mol16034	CC1CCCNC1
11.07	AttenGpKa training set	1	0	C1CCC[NH2+]CC1	C1CCCNCC1	mol194	C1CCCNCC1
8.18	AttenGpKa training set	1	0	CC[C@H]1C[NH+]1CC	CC[C@H]1CN1CC	mol3554	CCC1CN1CC
9.74	AttenGpKa training set	1	0	CC[NH+]1[C@@H](C)[C@@H]1C	CCN1[C@@H](C)[C@@H]1C	mol3557	CCN1[C@@H](C)[C@@H]1C
8.56	AttenGpKa training set	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
10.26	AttenGpKa training set	1	0	C[C@H]1CCC[NH+]1C	C[C@H]1CCCN1C	mol3880	CC1CCCN1C
10.08	AttenGpKa training set	1	0	C[NH+]1CCCCC1	CN1CCCCC1	mol195	CN1CCCCC1
11.3	AttenGpKa training set	1	0	CC1CC[NH2+]CC1	CC1CCNCC1	mol1799	CC1CCNCC1
10.41	AttenGpKa training set	1	0	C1CNCC[NH2+]C1	C1CNCCNC1	mol3898	C1CNCCNC1
5.46	AttenGpKa training set	2	1	C[C@H]1C[NH2+]CC[NH2+]1	C[C@H]1CNCC[NH2+]1,C[C@H]1C[NH2+]CCN1	mol16017	CC1CNCCN1
9.9	AttenGpKa training set	1	0	C[C@H]1CNCC[NH2+]1,C[C@H]1C[NH2+]CCN1	C[C@H]1CNCCN1	mol16017	CC1CNCCN1
9.32	AttenGpKa training set	1	0	CN1CC[NH2+]CC1,C[NH+]1CCNCC1	CN1CCNCC1	mol16018	CN1CCNCC1
7.28	AttenGpKa training set	1	0	C[NH+]1CCOCC1	CN1CCOCC1	mol196	CN1CCOCC1
10.5	AttenGpKa training set	1	0	OC[C@H]1CCC[NH2+]1	OC[C@H]1CCCN1	mol24492	OCC1CCCN1
10.4	AttenGpKa training set	1	0	OC1CC[NH2+]CC1	OC1CCNCC1	mol24493	OC1CCNCC1
9.0	AttenGpKa training set	1	0	C1CSCC[NH2+]1	C1CSCCN1	mol205	C1CSCCN1
9.3	AttenGpKa training set	1	0	F[C@@H]1CCC[NH2+]C1	F[C@@H]1CCCNC1	mol202	FC1CCCNC1
9.24	AttenGpKa training set	1	0	C[C@]1(F)C[C@@H]([NH3+])C1	C[C@]1(F)C[C@@H](N)C1	mol24494	C[C@]1(F)C[C@@H](N)C1
9.4	AttenGpKa training set	1	0	FC1CC[NH2+]CC1	FC1CCNCC1	mol201	FC1CCNCC1
9.25	AttenGpKa training set	1	0	C[C@]1(F)C[C@H]([NH3+])C1	C[C@]1(F)C[C@H](N)C1	mol24495	C[C@]1(F)C[C@H](N)C1
7.5	AttenGpKa training set	1	0	FC1(F)CC[NH2+]C1	FC1(F)CCNC1	mol206	FC1(F)CCNC1
10.2	AttenGpKa training set	1	0	[NH3+][C@]12CC[C@H](CC1)C2	N[C@]12CC[C@H](CC1)C2	mol5971	NC12CCC(CC1)C2
11.0425	AttenGpKa training set	1	0	C1C[NH+]2CCC1CC2	C1CN2CCC1CC2	mol1404	C1CN2CCC1CC2
8.71	AttenGpKa training set	1	0	C1C[NH+]2CCN1CC2	C1CN2CCN1CC2	mol4683	C1CN2CCN1CC2
2.96	AttenGpKa training set	2	1	C1C[NH+]2CC[NH+]1CC2	C1C[NH+]2CCN1CC2	mol4683	C1CN2CCN1CC2
11.04	AttenGpKa training set	1	0	C[NH2+]C1CCCCC1	CNC1CCCCC1	mol2056	CNC1CCCCC1
11.2	AttenGpKa training set	1	0	C1CCC[NH2+]CCC1	C1CCCNCCC1	mol1747	C1CCCNCCC1
10.41	AttenGpKa training set	1	0	CC[NH+]1CCCCC1	CCN1CCCCC1	mol2436	CCN1CCCCC1
10.3	AttenGpKa training set	1	0	C[NH+]1CCCCCC1	CN1CCCCCC1	mol210	CN1CCCCCC1
11.2	AttenGpKa training set	1	0	C[C@@H]1C[NH2+]C[C@H](C)C1	C[C@@H]1CNC[C@H](C)C1	mol24496	CC1CNCC(C)C1
10.99	AttenGpKa training set	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
10.6	AttenGpKa training set	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
10.64	AttenGpKa training set	1	0	CC[NH+]1CCC[C@@H]1C	CCN1CCC[C@@H]1C	mol3883	CCN1CCCC1C
10.49	AttenGpKa training set	1	0	[NH3+]CC1CCCCC1	NCC1CCCCC1	mol2053	NCC1CCCCC1
10.62	AttenGpKa training set	1	0	C[C@H]1CCCC[C@@H]1[NH3+]	C[C@H]1CCCC[C@@H]1N	mol12394	C[C@H]1CCCC[C@@H]1N
7.89	AttenGpKa training set	1	0	O=CN1CC[NH2+]CC1	O=CN1CCNCC1	mol12386	O=CN1CCNCC1
5.34	AttenGpKa training set	2	1	C[C@@H]1C[NH2+][C@@H](C)C[NH2+]1	C[C@@H]1C[NH2+][C@@H](C)CN1	mol3964	C[C@@H]1CN[C@@H](C)CN1
9.84	AttenGpKa training set	1	0	C[C@@H]1C[NH2+][C@@H](C)CN1	C[C@@H]1CN[C@@H](C)CN1	mol3964	C[C@@H]1CN[C@@H](C)CN1
6.07	AttenGpKa training set	2	1	[NH3+][C@@H]1CCCC[C@@H]1[NH3+]	N[C@@H]1CCCC[C@@H]1[NH3+]	mol3294	N[C@@H]1CCCC[C@@H]1N
9.8	AttenGpKa training set	2	1	[NH3+][C@@H]1CCCC[C@@H]1[NH3+]	N[C@@H]1CCCC[C@@H]1[NH3+]	mol3294	N[C@@H]1CCCC[C@@H]1N
6.35	AttenGpKa training set	2	1	[NH3+][C@@H]1CCCC[C@H]1[NH3+]	N[C@@H]1CCCC[C@H]1[NH3+]	mol3295	N[C@@H]1CCCC[C@H]1N
9.82	AttenGpKa training set	2	1	[NH3+][C@@H]1CCCC[C@H]1[NH3+]	N[C@@H]1CCCC[C@H]1[NH3+]	mol3295	N[C@@H]1CCCC[C@H]1N
8.54	AttenGpKa training set	1	0	CN1CC[NH+](C)CC1	CN1CCN(C)CC1	mol24498	CN1CCN(C)CC1
4.6	AttenGpKa training set	2	1	C[NH+]1CC[NH+](C)CC1	CN1CC[NH+](C)CC1	mol24498	CN1CCN(C)CC1
5.23	AttenGpKa training set	2	1	C[C@@H]1C[NH2+][C@H](C)C[NH2+]1	C[C@@H]1C[NH2+][C@H](C)CN1	mol24499	C[C@@H]1CN[C@H](C)CN1
9.98	AttenGpKa training set	1	0	C[C@@H]1C[NH2+][C@H](C)CN1	C[C@@H]1CN[C@H](C)CN1	mol24499	C[C@@H]1CN[C@H](C)CN1
5.4	AttenGpKa training set	2	1	C[C@H]1C[NH2+]C[C@H](C)[NH2+]1	C[C@H]1C[NH2+]C[C@H](C)N1,C[C@H]1CNC[C@H](C)[NH2+]1	mol24500	CC1CNCC(C)N1
9.86	AttenGpKa training set	1	0	C[C@H]1C[NH2+]C[C@H](C)N1,C[C@H]1CNC[C@H](C)[NH2+]1	C[C@H]1CNC[C@H](C)N1	mol24500	CC1CNCC(C)N1
7.7	AttenGpKa training set	1	0	CC[NH+]1CCOCC1	CCN1CCOCC1	mol3949	CCN1CCOCC1
8.7	AttenGpKa training set	1	0	C[C@@H]1C[NH2+]C[C@@H](C)O1	C[C@@H]1CNC[C@@H](C)O1	mol24501	CC1CNCC(C)O1
5.46	AttenGpKa training set	1	0	c1ccc2c(c1)CC[NH2+]2	c1ccc2c(c1)CCN2	mol13531	c1ccc2c(c1)CCN2
8.5	AttenGpKa training set	1	0	FC1(F)CC[NH2+]CC1	FC1(F)CCNCC1	mol215	FC1(F)CCNCC1
7.4	AttenGpKa training set	1	0	FC1(F)CCC[NH2+]C1	FC1(F)CCCNC1	mol216	FC1(F)CCCNC1
4.55	AttenGpKa training set	1	0	N#CC[NH+]1CCCCC1	N#CCN1CCCCC1	mol3570	N#CCN1CCCCC1
13.4	AttenGpKa training set	1	0	CC1=CC(C)=[NH+]CCN1,CC1=CC(C)=NCC[NH2+]1	CC1=CC(C)=NCCN1	mol3897	CC1=CC(C)=NCCN1
5.6	AttenGpKa training set	1	0	C#CC[NH+]1CCOCC1	C#CCN1CCOCC1	mol13661	C#CCN1CCOCC1
7.203333333	AttenGpKa training set	1	0	O=C1C[NH+]2CCC1CC2	O=C1CN2CCC1CC2	mol13543	O=C1CN2CCC1CC2
11.29	AttenGpKa training set	1	0	C[C@H]1C[NH+]2CCC1CC2	C[C@H]1CN2CCC1CC2	mol13533	CC1CN2CCC1CC2
11.045	AttenGpKa training set	1	0	CC12CC[NH+](CC1)CC2	CC12CCN(CC1)CC2	mol24502	CC12CCN(CC1)CC2
11.33	AttenGpKa training set	1	0	C[C@@H]1CC2CC[NH+]1CC2	C[C@@H]1CC2CCN1CC2	mol13535	CC1CC2CCN1CC2
9.68	AttenGpKa training set	1	0	C=CC[NH+]1CCCCC1	C=CCN1CCCCC1	mol1235	C=CCN1CCCCC1
3.15	AttenGpKa training set	2	1	C[C@@H]1C[NH+]2CC[NH+]1CC2	C[C@@H]1C[NH+]2CCN1CC2,C[C@@H]1CN2CC[NH+]1CC2	mol24504	CC1CN2CCN1CC2
8.86	AttenGpKa training set	1	0	C[C@@H]1C[NH+]2CCN1CC2,C[C@@H]1CN2CC[NH+]1CC2	C[C@@H]1CN2CCN1CC2	mol24504	CC1CN2CCN1CC2
6.79	AttenGpKa training set	2	1	[NH3+]C12CC[NH+](CC1)CC2	[NH3+]C12CCN(CC1)CC2,NC12CC[NH+](CC1)CC2	mol24505	NC12CCN(CC1)CC2
10.14	AttenGpKa training set	1	0	[NH3+]C12CCN(CC1)CC2,NC12CC[NH+](CC1)CC2	NC12CCN(CC1)CC2	mol24505	NC12CCN(CC1)CC2
7.225	AttenGpKa training set	1	0	C=CC[NH+]1CCOCC1	C=CCN1CCOCC1	mol1322	C=CCN1CCOCC1
9.485	AttenGpKa training set	1	0	OC12CC[NH+](CC1)CC2	OC12CCN(CC1)CC2	mol24506	OC12CCN(CC1)CC2
10.07	AttenGpKa training set	1	0	O[C@@H]1CC2CC[NH+]1CC2	O[C@@H]1CC2CCN1CC2	mol24507	OC1CC2CCN1CC2
8.4	AttenGpKa training set	1	0	CC(=O)C1CC[NH2+]CC1	CC(=O)C1CCNCC1	mol24508	CC(=O)C1CCNCC1
9.7625	AttenGpKa training set	1	0	O[C@@H]1C[NH+]2CCC1CC2	O[C@@H]1CN2CCC1CC2	mol13544	OC1CN2CCC1CC2
10.36	AttenGpKa training set	1	0	CCCC[NH+]1CCCC1	CCCCN1CCCC1	mol1301	CCCCN1CCCC1
10.57333333	AttenGpKa training set	1	0	C[NH+](C)C1CCCCC1	CN(C)C1CCCCC1	mol2390	CN(C)C1CCCCC1
11.13	AttenGpKa training set	1	0	CC(C)(C)[NH+]1CCCC1	CC(C)(C)N1CCCC1	mol1460	CC(C)(C)N1CCCC1
11.11	AttenGpKa training set	1	0	CC[NH2+]C1CCCCC1	CCNC1CCCCC1	mol24509	CCNC1CCCCC1
10.48	AttenGpKa training set	1	0	CCC[NH+]1CCCCC1	CCCN1CCCCC1	mol221	CCCN1CCCCC1
10.21	AttenGpKa training set	1	0	C[C@@H]1CCC[C@H](C)[NH+]1C	C[C@@H]1CCC[C@H](C)N1C	mol24510	CC1CCCC(C)N1C
11.1	AttenGpKa training set	1	0	C[C@@H]1CC[NH2+]C(C)(C)C1	C[C@@H]1CCNC(C)(C)C1	mol3595	CC1CCNC(C)(C)C1
11.27	AttenGpKa training set	1	0	C[C@H]1CCCC(C)(C)[NH2+]1	C[C@H]1CCCC(C)(C)N1	mol3596	CC1CCCC(C)(C)N1
10.57	AttenGpKa training set	1	0	C[C@@H]1CCC[C@H](C)[NH+]1C	C[C@@H]1CCC[C@H](C)N1C	mol1828	C[C@@H]1CCC[C@H](C)N1C
10.84	AttenGpKa training set	1	0	CC(C)[NH+]1CCCCC1	CC(C)N1CCCCC1	mol13629	CC(C)N1CCCCC1
8.9	AttenGpKa training set	1	0	NC(=O)[C@H]1CCCC[NH2+]1	NC(=O)[C@H]1CCCCN1	mol13612	NC(=O)C1CCCCN1
7.94	AttenGpKa training set	1	0	CC(=O)N1CC[NH2+]CC1	CC(=O)N1CCNCC1	mol222	CC(=O)N1CCNCC1
3.94	AttenGpKa training set	2	1	C[C@H]1C[NH+](C)CC[NH+]1C	C[C@H]1C[NH+](C)CCN1C,C[C@H]1CN(C)CC[NH+]1C	mol13597	CC1CN(C)CCN1C
8.34	AttenGpKa training set	1	0	C[C@H]1C[NH+](C)CCN1C,C[C@H]1CN(C)CC[NH+]1C	C[C@H]1CN(C)CCN1C	mol13597	CC1CN(C)CCN1C
8.55	AttenGpKa training set	1	0	FC12CC[NH+](CC1)CC2	FC12CCN(CC1)CC2	mol24511	FC12CCN(CC1)CC2
4.07	AttenGpKa training set	1	0	O[N+]12CCN(CC1)CC2,[O-][N+]12CC[NH+](CC1)CC2	[O-][N+]12CCN(CC1)CC2	mol24512	O[N+]12CCN(CC1)CC2
9.49	AttenGpKa training set	1	0	OCC[NH+]1CCCCC1	OCCN1CCCCC1	mol24513	OCCN1CCCCC1
9.09	AttenGpKa training set	1	0	CC[C@H]1CCC[NH2+][C@@H]1O	CC[C@H]1CCCN[C@@H]1O	mol3578	CCC1CCCNC1O
3.97	AttenGpKa training set	2	1	OCC[NH+]1CC[NH2+]CC1	OCC[NH+]1CCNCC1,OCCN1CC[NH2+]CC1	mol13618	OCCN1CCNCC1
9.15	AttenGpKa training set	1	0	OCC[NH+]1CCNCC1,OCCN1CC[NH2+]CC1	OCCN1CCNCC1	mol13618	OCCN1CCNCC1
4.84	AttenGpKa training set	2	1	[NH3+]CC[NH+]1CCOCC1	[NH3+]CCN1CCOCC1,NCC[NH+]1CCOCC1	mol3942	NCCN1CCOCC1
9.45	AttenGpKa training set	1	0	[NH3+]CCN1CCOCC1,NCC[NH+]1CCOCC1	NCCN1CCOCC1	mol3942	NCCN1CCOCC1
6.93	AttenGpKa training set	1	0	OCC[NH+]1CCOCC1	OCCN1CCOCC1	mol13637	OCCN1CCOCC1
4.0	AttenGpKa training set	1	0	N#C[C@H]1CC(F)(F)C[NH2+]1	N#C[C@H]1CC(F)(F)CN1	mol24514	N#CC1CC(F)(F)CN1
3.6	AttenGpKa training set	1	0	c1ccc([NH+]2CCC2)cc1	c1ccc(N2CCC2)cc1	mol24515	c1ccc(N2CCC2)cc1
9.456666667	AttenGpKa training set	1	0	c1ccc2c(c1)CC[NH2+]C2	c1ccc2c(c1)CCNC2	mol1375	c1ccc2c(c1)CCNC2
4.986666667	AttenGpKa training set	1	0	c1ccc2c(c1)CCC[NH2+]2	c1ccc2c(c1)CCCN2	mol1399	c1ccc2c(c1)CCCN2
9.48	AttenGpKa training set	1	0	C#CC12CC[NH+](CC1)CC2	C#CC12CCN(CC1)CC2	mol24516	C#CC12CCN(CC1)CC2
8.155	AttenGpKa training set	1	0	N#CC12CC[NH+](CC1)CC2	N#CC12CCN(CC1)CC2	mol24517	N#CC12CCN(CC1)CC2
5.85	AttenGpKa training set	1	0	N#C[C@@H]1CC2CC[NH+]1CC2	N#C[C@@H]1CC2CCN1CC2	mol13163	N#CC1CC2CCN1CC2
7.89	AttenGpKa training set	1	0	N#C[C@H]1C[NH+]2CCC1CC2	N#C[C@H]1CN2CCC1CC2	mol4478	N#CC1CN2CCC1CC2
10.56	AttenGpKa training set	1	0	C=CC12CC[NH+](CC1)CC2	C=CC12CCN(CC1)CC2	mol24518	C=CC12CCN(CC1)CC2
11.15	AttenGpKa training set	1	0	C1CC[C@@H]2[NH2+]CCC[C@H]2C1	C1CC[C@@H]2NCCC[C@H]2C1	mol13181	C1CCC2NCCCC2C1
11.09	AttenGpKa training set	1	0	CCC12CC[NH+](CC1)CC2	CCC12CCN(CC1)CC2	mol24519	CCC12CCN(CC1)CC2
5.13	AttenGpKa training set	2	1	C1N2C[NH+]3CN1C[NH+](C2)C3	C1N2CN3CN1C[NH+](C2)C3	mol5137	C1N2CN3CN1CN(C2)C3
6.91	AttenGpKa training set	2	1	C[NH2+]C12CC[NH+](CC1)CC2	C[NH2+]C12CCN(CC1)CC2,CNC12CC[NH+](CC1)CC2	mol24520	CNC12CCN(CC1)CC2
10.32	AttenGpKa training set	1	0	C[NH2+]C12CCN(CC1)CC2,CNC12CC[NH+](CC1)CC2	CNC12CCN(CC1)CC2	mol24520	CNC12CCN(CC1)CC2
9.355	AttenGpKa training set	1	0	COC12CC[NH+](CC1)CC2	COC12CCN(CC1)CC2	mol24521	COC12CCN(CC1)CC2
5.45	AttenGpKa training set	1	0	CC(C)C=[N+]1CCOCC1	""	mol24522	CC(C)C=[N+]1CCOCC1
10.56	AttenGpKa training set	1	0	OC[C@H]1C[NH+]2CCC1CC2	OC[C@H]1CN2CCC1CC2	mol13193	OCC1CN2CCC1CC2
9.45	AttenGpKa training set	1	0	CC(=O)C[C@H]1CCCC[NH2+]1	CC(=O)C[C@H]1CCCCN1	mol227	CC(=O)CC1CCCCN1
10.565	AttenGpKa training set	1	0	OCC12CC[NH+](CC1)CC2	OCC12CCN(CC1)CC2	mol24524	OCC12CCN(CC1)CC2
8.87	AttenGpKa training set	1	0	CO[C@H]1CC2CC[NH+]1CC2	CO[C@H]1CC2CCN1CC2	mol13192	COC1CC2CCN1CC2
10.85	AttenGpKa training set	1	0	OC[C@@H]1CC2CC[NH+]1CC2	OC[C@@H]1CC2CCN1CC2	mol13191	OCC1CC2CCN1CC2
10.88	AttenGpKa training set	1	0	CC[NH+]1[C@H](C)CCC[C@@H]1C	CCN1[C@H](C)CCC[C@@H]1C	mol24525	CCN1[C@H](C)CCC[C@@H]1C
10.24	AttenGpKa training set	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
11.07	AttenGpKa training set	1	0	CC1(C)CCCC(C)(C)[NH2+]1	CC1(C)CCCC(C)(C)N1	mol228	CC1(C)CCCC(C)(C)N1
10.14	AttenGpKa training set	1	0	C[C@H]([NH3+])CC1CCCCC1	C[C@H](N)CC1CCCCC1	mol3291	CC(N)CC1CCCCC1
10.24	AttenGpKa training set	1	0	CCCC[C@@H]1CCC[NH+]1C	CCCC[C@@H]1CCCN1C	mol3874	CCCCC1CCCN1C
10.43	AttenGpKa training set	1	0	CCCC[NH+]1CCC[C@H]1C	CCCCN1CCC[C@H]1C	mol3873	CCCCN1CCCC1C
11.14	AttenGpKa training set	1	0	CC(C)[NH2+]C1CCCCC1	CC(C)NC1CCCCC1	mol24526	CC(C)NC1CCCCC1
10.42	AttenGpKa training set	1	0	CCCC[NH+]1CCCCC1	CCCCN1CCCCC1	mol1238	CCCCN1CCCCC1
10.47	AttenGpKa training set	1	0	CC(C)C[NH+]1CCCCC1	CC(C)CN1CCCCC1	mol1575	CC(C)CN1CCCCC1
11.07	AttenGpKa training set	1	0	CC[C@@H](C)[NH+]1CCCCC1	CC[C@@H](C)N1CCCCC1	mol24527	CCC(C)N1CCCCC1
10.76	AttenGpKa training set	1	0	C[C@H]1CCCC(C)(C)[NH+]1C	C[C@H]1CCCC(C)(C)N1C	mol3594	CC1CCCC(C)(C)N1C
8.8	AttenGpKa training set	1	0	CNC(=O)[C@@H]1CCCC[NH2+]1	CNC(=O)[C@@H]1CCCCN1	mol12992	CNC(=O)C1CCCCN1
5.11	AttenGpKa training set	2	1	C[C@@H]1[NH2+][C@@H](C)[C@@H](C)[NH2+][C@H]1C	C[C@@H]1N[C@@H](C)[C@@H](C)[NH2+][C@H]1C	mol24528	CC1NC(C)C(C)NC1C
9.94	AttenGpKa training set	1	0	C[C@@H]1N[C@@H](C)[C@@H](C)[NH2+][C@H]1C	C[C@@H]1N[C@@H](C)[C@@H](C)N[C@H]1C	mol24528	CC1NC(C)C(C)NC1C
4.05	AttenGpKa training set	1	0	FC1(F)C[NH2+]CC1(F)F	FC1(F)CNCC1(F)F	mol24529	FC1(F)CNCC1(F)F
9.5	AttenGpKa training set	1	0	C1CC2(CC[NH2+]1)OCCO2	C1CC2(CCN1)OCCO2	mol24530	C1CC2(CCN1)OCCO2
4.18	AttenGpKa training set	1	0	C[C@H]1C[NH+]2CC[N+]1([O-])CC2,C[C@H]1CN2CC[N+]1(O)CC2	C[C@H]1CN2CC[N+]1([O-])CC2	mol24531	CC1CN2CC[N+]1(O)CC2
4.18	AttenGpKa training set	1	0	C[C@@H]1C[N+]2([O-])CC[NH+]1CC2,C[C@@H]1C[N+]2(O)CCN1CC2	C[C@@H]1C[N+]2([O-])CCN1CC2	mol24532	CC1C[N+]2(O)CCN1CC2
9.82	AttenGpKa training set	1	0	OCC[NH2+]C1CCCCC1	OCCNC1CCCCC1	mol24533	OCCNC1CCCCC1
8.695	AttenGpKa training set	1	0	ClC12CC[NH+](CC1)CC2	ClC12CCN(CC1)CC2	mol24534	ClC12CCN(CC1)CC2
6.98	AttenGpKa training set	1	0	Cl[C@H]1CC2CC[NH+]1CC2	Cl[C@H]1CC2CCN1CC2	mol13539	ClC1CC2CCN1CC2
8.82	AttenGpKa training set	1	0	Cl[C@@H]1C[NH+]2CCC1CC2	Cl[C@@H]1CN2CCC1CC2	mol13540	ClC1CN2CCC1CC2
6.75	AttenGpKa training set	1	0	C1=C(c2ccccc2)[NH2+]CC1	C1=C(c2ccccc2)NCC1	mol2451	C1=C(c2ccccc2)NCC1
7.95	AttenGpKa training set	1	0	SCC[NH+]1CCCCC1	SCCN1CCCCC1,[S-]CC[NH+]1CCCCC1	mol24535	SCCN1CCCCC1
11.05	AttenGpKa training set	0	-1	SCCN1CCCCC1,[S-]CC[NH+]1CCCCC1	[S-]CCN1CCCCC1	mol24535	SCCN1CCCCC1
6.65	AttenGpKa training set	1	0	SCC[NH+]1CCOCC1	SCCN1CCOCC1,[S-]CC[NH+]1CCOCC1	mol24536	SCCN1CCOCC1
9.8	AttenGpKa training set	0	-1	SCCN1CCOCC1,[S-]CC[NH+]1CCOCC1	[S-]CCN1CCOCC1	mol24536	SCCN1CCOCC1
4.3	AttenGpKa training set	1	0	c1ccc([NH+]2CCCC2)cc1	c1ccc(N2CCCC2)cc1	mol3889	c1ccc(N2CCCC2)cc1
8.385	AttenGpKa training set	1	0	C[NH+]1CCc2ccccc2C1	CN1CCc2ccccc2C1	mol24537	CN1CCc2ccccc2C1
9.65	AttenGpKa training set	1	0	[NH3+][C@H]1C[C@H](c2ccccc2)C1	N[C@H]1C[C@H](c2ccccc2)C1	mol24538	N[C@H]1C[C@H](c2ccccc2)C1
9.6	AttenGpKa training set	1	0	c1ccc([C@@H]2CCC[NH2+]2)cc1	c1ccc([C@@H]2CCCN2)cc1	mol3890	c1ccc(C2CCCN2)cc1
6.3	AttenGpKa training set	1	0	ClCC[NH+]1CCOCC1	ClCCN1CCOCC1	mol13666	ClCCN1CCOCC1
7.165	AttenGpKa training set	1	0	[NH3+][C@@H]1C[C@@]1(F)c1ccccc1	N[C@@H]1C[C@@]1(F)c1ccccc1	mol24539	NC1CC1(F)c1ccccc1
10.52	AttenGpKa training set	1	0	C=C(C)C12CC[NH+](CC1)CC2	C=C(C)C12CCN(CC1)CC2	mol24540	C=C(C)C12CCN(CC1)CC2
7.95	AttenGpKa training set	1	0	C1=C[NH2+][C@@H](C2CCCCC2)C1	C1=CN[C@@H](C2CCCCC2)C1	mol24541	C1=CNC(C2CCCCC2)C1
10.58	AttenGpKa training set	1	0	[NH3+][C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2	N[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2	mol24542	N[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2
9.22	AttenGpKa training set	1	0	CC(C)(C#N)[NH+]1CCCCC1	CC(C)(C#N)N1CCCCC1	mol2117	CC(C)(C#N)N1CCCCC1
9.43	AttenGpKa training set	1	0	CC(=O)C12CC[NH+](CC1)CC2	CC(=O)C12CCN(CC1)CC2	mol24543	CC(=O)C12CCN(CC1)CC2
10.7	AttenGpKa training set	1	0	C1CCC([NH+]2CCCC2)CC1	C1CCC(N2CCCC2)CC1	mol3878	C1CCC(N2CCCC2)CC1
10.8	AttenGpKa training set	1	0	C1CCC([C@H]2CCC[NH2+]2)CC1	C1CCC([C@H]2CCCN2)CC1	mol3879	C1CCC(C2CCCN2)CC1
11.2	AttenGpKa training set	1	0	CC(C)C12CC[NH+](CC1)CC2	CC(C)C12CCN(CC1)CC2	mol24545	CC(C)C12CCN(CC1)CC2
9.82	AttenGpKa training set	1	0	NC(=O)[C@H]1C[NH+]2CCC1CC2	NC(=O)[C@H]1CN2CCC1CC2	mol4477	NC(=O)C1CN2CCC1CC2
9.04	AttenGpKa training set	1	0	NC(=O)[C@@H]1CC2CC[NH+]1CC2	NC(=O)[C@@H]1CC2CCN1CC2	mol13999	NC(=O)C1CC2CCN1CC2
9.405	AttenGpKa training set	1	0	NC(=O)C12CC[NH+](CC1)CC2	NC(=O)C12CCN(CC1)CC2	mol24546	NC(=O)C12CCN(CC1)CC2
9.38	AttenGpKa training set	2	1	C[NH+]1C[C@H]2C[NH+](C)C[C@@H](C1)C2	CN1C[C@H]2C[C@@H](C1)C[NH+](C)C2	mol24547	CN1CC2C[C@@H](C1)C[N@@](C)C2
6.41	AttenGpKa training set	2	1	C[NH+](C)C12CC[NH+](CC1)CC2	C[NH+](C)C12CCN(CC1)CC2,CN(C)C12CC[NH+](CC1)CC2	mol24548	CN(C)C12CCN(CC1)CC2
10.15	AttenGpKa training set	1	0	C[NH+](C)C12CCN(CC1)CC2,CN(C)C12CC[NH+](CC1)CC2	CN(C)C12CCN(CC1)CC2	mol24548	CN(C)C12CCN(CC1)CC2
3.54	AttenGpKa training set	1	0	O=C(O)C12CC[NH+](CC1)CC2	O=C([O-])C12CC[NH+](CC1)CC2,O=C(O)C12CCN(CC1)CC2	mol24549	O=C(O)C12CCN(CC1)CC2
10.54	AttenGpKa training set	0	-1	O=C([O-])C12CC[NH+](CC1)CC2,O=C(O)C12CCN(CC1)CC2	O=C([O-])C12CCN(CC1)CC2	mol24549	O=C(O)C12CCN(CC1)CC2
8.0	AttenGpKa training set	1	0	CC1(C)CC(=O)CC(C)(C)[NH2+]1	CC1(C)CC(=O)CC(C)(C)N1	mol234	CC1(C)CC(=O)CC(C)(C)N1
10.46	AttenGpKa training set	1	0	COCC12CC[NH+](CC1)CC2	COCC12CCN(CC1)CC2	mol24550	COCC12CCN(CC1)CC2
11.01	AttenGpKa training set	1	0	CCC[NH+]1[C@H](C)CCC[C@@H]1C	CCCN1[C@H](C)CCC[C@@H]1C	mol24551	CCCN1[C@H](C)CCC[C@@H]1C
11.285	AttenGpKa training set	1	0	CC(C)(C)[NH2+]C1CCCCC1	CC(C)(C)NC1CCCCC1	mol3292	CC(C)(C)NC1CCCCC1
10.47	AttenGpKa training set	1	0	C[NH2+][C@@H](C)CC1CCCCC1	CN[C@@H](C)CC1CCCCC1	mol3299	CNC(C)CC1CCCCC1
10.84	AttenGpKa training set	1	0	CCC(CC)[NH+]1CCCCC1	CCC(CC)N1CCCCC1	mol24554	CCC(CC)N1CCCCC1
10.48	AttenGpKa training set	1	0	CC[C@H](C)C[NH+]1CCCCC1	CC[C@H](C)CN1CCCCC1	mol24555	CCC(C)CN1CCCCC1
11.25	AttenGpKa training set	1	0	C[NH+]1C(C)(C)CCCC1(C)C	CN1C(C)(C)CCCC1(C)C	mol1254	CN1C(C)(C)CCCC1(C)C
10.63	AttenGpKa training set	1	0	CC(C)[C@H]1CC[C@H](C)C[C@@H]1[NH3+]	CC(C)[C@H]1CC[C@H](C)C[C@@H]1N	mol14188	CC(C)[C@H]1CC[C@H](C)C[C@@H]1N
10.52	AttenGpKa training set	1	0	CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1[NH3+]	CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1N	mol2388	CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1N
10.86	AttenGpKa training set	1	0	CC[NH+](CC)C1CCCCC1	CCN(CC)C1CCCCC1	mol24556	CCN(CC)C1CCCCC1
10.46	AttenGpKa training set	1	0	CC(C)CC[NH+]1CCCCC1	CC(C)CCN1CCCCC1	mol24558	CC(C)CCN1CCCCC1
10.92	AttenGpKa training set	1	0	CCC[C@@H](C)[NH+]1CCCCC1	CCC[C@@H](C)N1CCCCC1	mol24559	CCCC(C)N1CCCCC1
7.64	AttenGpKa training set	1	0	O=[N+]([O-])C12CC[NH+](CC1)CC2	O=[N+]([O-])C12CCN(CC1)CC2	mol24560	O=[N+]([O-])C12CCN(CC1)CC2
8.6	AttenGpKa training set	1	0	CCNC(=O)[C@@H]1CCCC[NH2+]1	CCNC(=O)[C@@H]1CCCCN1	mol14173	CCNC(=O)C1CCCCN1
9.46	AttenGpKa training set	1	0	CSC12CC[NH+](CC1)CC2	CSC12CCN(CC1)CC2	mol24561	CSC12CCN(CC1)CC2
9.89	AttenGpKa training set	1	0	OC(O)C12CC[NH+](CC1)CC2	OC(O)C12CCN(CC1)CC2	mol24562	OC(O)C12CCN(CC1)CC2
10.2	AttenGpKa training set	1	0	CCOC(=O)C1CC[NH2+]CC1	CCOC(=O)C1CCNCC1	mol24563	CCOC(=O)C1CCNCC1
8.2	AttenGpKa training set	1	0	CCOC(=O)N1CC[NH2+]CC1	CCOC(=O)N1CCNCC1	mol235	CCOC(=O)N1CCNCC1
9.68	AttenGpKa training set	1	0	ClC[C@@H]1CC2CC[NH+]1CC2	ClC[C@@H]1CC2CCN1CC2	mol13185	ClCC1CC2CCN1CC2
10.15	AttenGpKa training set	1	0	ClC[C@H]1C[NH+]2CCC1CC2	ClC[C@H]1CN2CCC1CC2	mol13186	ClCC1CN2CCC1CC2
10.21	AttenGpKa training set	1	0	ClCC12CC[NH+](CC1)CC2	ClCC12CCN(CC1)CC2	mol24564	ClCC12CCN(CC1)CC2
7.59	AttenGpKa training set	1	0	Cc1ccc([C@@H]2CC=C[NH2+]2)cc1	Cc1ccc([C@@H]2CC=CN2)cc1	mol24565	Cc1ccc(C2CC=CN2)cc1
7.08	AttenGpKa training set	1	0	C1=C[NH2+][C@@H](Cc2ccccc2)C1	C1=CN[C@@H](Cc2ccccc2)C1	mol24566	C1=CNC(Cc2ccccc2)C1
9.85	AttenGpKa training set	1	0	CC(C)([NH3+])[C@H](O)C1CCCC1	CC(C)(N)[C@H](O)C1CCCC1	mol24567	CC(C)(N)C(O)C1CCCC1
9.06	AttenGpKa training set	1	0	C1=C(c2ccco2)[C@H]2CC[C@@H]1[NH2+]2	C1=C(c2ccco2)[C@H]2CC[C@@H]1N2	mol24568	C1=C(c2ccco2)C2CCC1N2
6.5	AttenGpKa training set	1	0	CCOC(=O)[C@@H]1C[C@H](F)C[NH2+]1	CCOC(=O)[C@@H]1C[C@H](F)CN1	mol24569	CCOC(=O)C1CC(F)CN1
6.76	AttenGpKa training set	1	0	OC[C@H](O)C[NH+]1CCOCC1	OC[C@H](O)CN1CCOCC1	mol24570	OCC(O)CN1CCOCC1
4.7	AttenGpKa training set	1	0	Cc1ccc([NH+]2CCCC2)cc1	Cc1ccc(N2CCCC2)cc1	mol1311	Cc1ccc(N2CCCC2)cc1
8.61	AttenGpKa training set	1	0	CC[NH+]1CCc2ccccc2C1	CCN1CCc2ccccc2C1	mol24571	CCN1CCc2ccccc2C1
10.36	AttenGpKa training set	1	0	c1ccc(C[C@H]2CCC[NH2+]2)cc1	c1ccc(C[C@H]2CCCN2)cc1	mol3872	c1ccc(CC2CCCN2)cc1
9.585	AttenGpKa training set	1	0	c1ccc(C[NH+]2CCCC2)cc1	c1ccc(CN2CCCC2)cc1	mol1299	c1ccc(CN2CCCC2)cc1
10.01	AttenGpKa training set	1	0	Cc1ccc([C@H]2CCC[NH2+]2)cc1	Cc1ccc([C@H]2CCCN2)cc1	mol3893	Cc1ccc(C2CCCN2)cc1
8.9	AttenGpKa training set	1	0	c1ccc([NH+]2CCNCC2)cc1,c1ccc(N2CC[NH2+]CC2)cc1	c1ccc(N2CCNCC2)cc1	mol238	c1ccc(N2CCNCC2)cc1
6.3	AttenGpKa training set	1	0	c1ccc([NH+]2CCNCC2)cc1,c1ccc(N2CC[NH2+]CC2)cc1	c1ccc(N2CCNCC2)cc1	mol238	c1ccc(N2CCNCC2)cc1
8.9	AttenGpKa training set	1	0	c1ccc([NH+]2CCNCC2)nc1,c1ccc(N2CC[NH2+]CC2)nc1,c1ccc(N2CCNCC2)[nH+]c1	c1ccc(N2CCNCC2)nc1	mol239	c1ccc(N2CCNCC2)nc1
8.805	AttenGpKa training set	1	0	c1cnc(N2CCNCC2)[nH+]c1,c1cnc([NH+]2CCNCC2)nc1,c1cnc(N2CC[NH2+]CC2)nc1	c1cnc(N2CCNCC2)nc1	mol240	c1cnc(N2CCNCC2)nc1
9.76	AttenGpKa training set	1	0	[NH3+]C[C@@H]1C[C@]1(F)c1ccccc1	NC[C@@H]1C[C@]1(F)c1ccccc1	mol24572	NCC1CC1(F)c1ccccc1
7.213333333	AttenGpKa training set	1	0	Cc1ccc([C@@]2(F)C[C@@H]2[NH3+])cc1	Cc1ccc([C@@]2(F)C[C@@H]2N)cc1	mol24573	Cc1ccc(C2(F)CC2N)cc1
8.91	AttenGpKa training set	1	0	[NH3+][C@H]1C[C@](F)(c2ccccc2)C1	N[C@H]1C[C@](F)(c2ccccc2)C1	mol24574	N[C@H]1C[C@](F)(c2ccccc2)C1
7.0	AttenGpKa training set	1	0	C1CCC(=[N+]2CCOCC2)CC1	""	mol24575	C1CCC(=[N+]2CCOCC2)CC1
11.27	AttenGpKa training set	1	0	CC(C)(C)C12CC[NH+](CC1)CC2	CC(C)(C)C12CCN(CC1)CC2	mol24576	CC(C)(C)C12CCN(CC1)CC2
9.54	AttenGpKa training set	1	0	CC(=O)NC12CC[NH+](CC1)CC2	CC(=O)NC12CCN(CC1)CC2	mol24577	CC(=O)NC12CCN(CC1)CC2
7.095	AttenGpKa training set	1	0	[NH3+][C@@H]1C[C@]1(F)c1ccc(F)cc1	N[C@@H]1C[C@]1(F)c1ccc(F)cc1	mol24578	NC1CC1(F)c1ccc(F)cc1
9.42	AttenGpKa training set	1	0	COC(=O)C12CC[NH+](CC1)CC2	COC(=O)C12CCN(CC1)CC2	mol24579	COC(=O)C12CCN(CC1)CC2
9.27	AttenGpKa training set	1	0	CC(=O)O[C@H]1C[NH+]2CCC1CC2	CC(=O)O[C@H]1CN2CCC1CC2	mol12815	CC(=O)OC1CN2CCC1CC2
9.0	AttenGpKa training set	1	0	CC(=O)OC12CC[NH+](CC1)CC2	CC(=O)OC12CCN(CC1)CC2	mol24580	CC(=O)OC12CCN(CC1)CC2
11.02	AttenGpKa training set	1	0	CCCC[NH+]1[C@H](C)CCC[C@@H]1C	CCCCN1[C@H](C)CCC[C@@H]1C	mol24582	CCCCN1[C@H](C)CCC[C@@H]1C
11.2	AttenGpKa training set	1	0	CCC(C)(C)[NH2+]C1CCCCC1	CCC(C)(C)NC1CCCCC1	mol12638	CCC(C)(C)NC1CCCCC1
7.49	AttenGpKa training set	3	2	C1C[NH2+]CCC[NH2+]CCC[NH2+]C1	C1CNCCC[NH2+]CCC[NH2+]C1	mol24586	C1CNCCCNCCCNC1
12.6	AttenGpKa training set	1	0	C1CNCCC[NH2+]CCCNC1	C1CNCCCNCCCNC1	mol24586	C1CNCCCNCCCNC1
9.1	AttenGpKa training set	1	0	CC(C)[NH+]1CCc2ccccc2C1	CC(C)N1CCc2ccccc2C1	mol24587	CC(C)N1CCc2ccccc2C1
8.62	AttenGpKa training set	1	0	CCC[NH+]1CCc2ccccc2C1	CCCN1CCc2ccccc2C1	mol24588	CCCN1CCc2ccccc2C1
8.59	AttenGpKa training set	1	0	Cc1cc(C2=C[C@@H]3CC[C@H]2N3)o[nH+]1,Cc1cc(C2=C[C@@H]3CC[C@H]2[NH2+]3)on1	Cc1cc(C2=C[C@@H]3CC[C@H]2N3)on1	mol24589	Cc1cc(C2=CC3CCC2N3)on1
5.57	AttenGpKa training set	3	2	[NH3+][C@H]1[C@H](O)[C@H]([NH3+])[C@H](O)[C@@H]([NH3+])[C@H]1O	N[C@H]1[C@@H](O)[C@@H]([NH3+])[C@H](O)[C@H]([NH3+])[C@@H]1O	mol24590	NC1C(O)C(N)C(O)C(N)C1O
7.45	AttenGpKa training set	3	2	[NH3+][C@H]1[C@H](O)[C@H]([NH3+])[C@H](O)[C@@H]([NH3+])[C@H]1O	N[C@H]1[C@@H](O)[C@@H]([NH3+])[C@H](O)[C@H]([NH3+])[C@@H]1O	mol24590	NC1C(O)C(N)C(O)C(N)C1O
9.05	AttenGpKa training set	1	0	N[C@@H]1[C@H](O)[C@H](N)[C@@H](O)[C@@H]([NH3+])[C@H]1O	N[C@H]1[C@H](O)[C@H](N)[C@H](O)[C@@H](N)[C@H]1O	mol24590	NC1C(O)C(N)C(O)C(N)C1O
8.91	AttenGpKa training set	1	0	Cc1cc([C@@H]2C[C@H]3CC[C@@H]2[NH2+]3)on1,Cc1cc([C@@H]2C[C@H]3CC[C@@H]2N3)o[nH+]1	Cc1cc([C@@H]2C[C@H]3CC[C@@H]2N3)on1	mol24591	Cc1cc(C2CC3CCC2N3)on1
7.58	AttenGpKa training set	1	0	C[NH+]1CCN(c2ncccn2)CC1,CN1CCN(c2nccc[nH+]2)CC1,CN1CC[NH+](c2ncccn2)CC1	CN1CCN(c2ncccn2)CC1	mol24592	CN1CCN(c2ncccn2)CC1
4.5	AttenGpKa training set	1	0	CCOC(=O)[C@@H]1CC(F)(F)C[NH2+]1	CCOC(=O)[C@@H]1CC(F)(F)CN1	mol24593	CCOC(=O)C1CC(F)(F)CN1
9.95	AttenGpKa training set	1	0	[NH3+]CC[C@@H]1C[C@@]1(F)c1ccccc1	NCC[C@@H]1C[C@@]1(F)c1ccccc1	mol24594	NCCC1CC1(F)c1ccccc1
9.53	AttenGpKa training set	1	0	[NH3+][C@H]1C[C@H](c2ccc(Cl)cc2)C1	N[C@H]1C[C@H](c2ccc(Cl)cc2)C1	mol24595	N[C@H]1C[C@H](c2ccc(Cl)cc2)C1
7.5	AttenGpKa training set	1	0	COc1ccc([C@]2(F)C[C@@H]2[NH3+])cc1	COc1ccc([C@]2(F)C[C@@H]2N)cc1	mol24596	COc1ccc(C2(F)CC2N)cc1
8.8	AttenGpKa training set	1	0	CCOC(=O)[C@@H]1CC2CC[NH+]1CC2	CCOC(=O)[C@@H]1CC2CCN1CC2	mol13794	CCOC(=O)C1CC2CCN1CC2
9.505	AttenGpKa training set	1	0	CCOC(=O)C12CC[NH+](CC1)CC2	CCOC(=O)C12CCN(CC1)CC2	mol24597	CCOC(=O)C12CCN(CC1)CC2
9.64	AttenGpKa training set	1	0	CCOC(=O)[C@@H]1C[NH+]2CCC1CC2	CCOC(=O)[C@@H]1CN2CCC1CC2	mol13790	CCOC(=O)C1CN2CCC1CC2
10.29	AttenGpKa training set	1	0	CC(=O)OC[C@H]1C[NH+]2CCC1CC2	CC(=O)OC[C@H]1CN2CCC1CC2	mol13791	CC(=O)OCC1CN2CCC1CC2
10.24	AttenGpKa training set	1	0	COC(=O)CC12CC[NH+](CC1)CC2	COC(=O)CC12CCN(CC1)CC2	mol24598	COC(=O)CC12CCN(CC1)CC2
9.88	AttenGpKa training set	1	0	CC(=O)OC[C@@H]1CC2CC[NH+]1CC2	CC(=O)OC[C@@H]1CC2CCN1CC2	mol13793	CC(=O)OCC1CC2CCN1CC2
10.0	AttenGpKa training set	1	0	CCN(CC)C(=O)[C@H]1CCC[NH2+]C1	CCN(CC)C(=O)[C@H]1CCCNC1	mol24601	CCN(CC)C(=O)C1CCCNC1
6.81	AttenGpKa training set	1	0	[NH3+][C@H]1C[C@@]1(F)c1ccc(Cl)cc1	N[C@H]1C[C@@]1(F)c1ccc(Cl)cc1	mol24602	NC1CC1(F)c1ccc(Cl)cc1
9.065	AttenGpKa training set	1	0	COC(=O)OC12CC[NH+](CC1)CC2	COC(=O)OC12CCN(CC1)CC2	mol24603	COC(=O)OC12CCN(CC1)CC2
10.18	AttenGpKa training set	1	0	c1ccc(C23CC[NH+](CC2)CC3)cc1	c1ccc(C23CCN(CC2)CC3)cc1	mol24604	c1ccc(C23CCN(CC2)CC3)cc1
9.37	AttenGpKa training set	1	0	OCCCC1CC[NH+](CCO)CC1	OCCCC1CCN(CCO)CC1	mol24605	OCCCC1CCN(CCO)CC1
9.0	AttenGpKa training set	1	0	OCC[NH+](CCO)C1CCCCC1	OCCN(CCO)C1CCCCC1	mol24606	OCCN(CCO)C1CCCCC1
8.47	AttenGpKa training set	1	0	BrC12CC[NH+](CC1)CC2	BrC12CCN(CC1)CC2	mol24607	BrC12CCN(CC1)CC2
7.89	AttenGpKa training set	1	0	CS(=O)(=O)C12CC[NH+](CC1)CC2	CS(=O)(=O)C12CCN(CC1)CC2	mol24608	CS(=O)(=O)C12CCN(CC1)CC2
7.78	AttenGpKa training set	1	0	O=C(c1ccccc1)N1CC[NH2+]CC1	O=C(c1ccccc1)N1CCNCC1	mol1331	O=C(c1ccccc1)N1CCNCC1
8.35	AttenGpKa training set	1	0	Cc1cc(C2=C[C@@H]3CC[C@H]2N3C)o[nH+]1,Cc1cc(C2=C[C@@H]3CC[C@H]2[NH+]3C)on1	Cc1cc(C2=C[C@@H]3CC[C@H]2N3C)on1	mol24612	Cc1cc(C2=CC3CCC2N3C)on1
7.8	AttenGpKa training set	1	0	CCN1CC[NH+](c2ccccc2)CC1,CC[NH+]1CCN(c2ccccc2)CC1	CCN1CCN(c2ccccc2)CC1	mol24613	CCN1CCN(c2ccccc2)CC1
9.06	AttenGpKa training set	1	0	COc1ccccc1[NH+]1CCNCC1,COc1ccccc1N1CC[NH2+]CC1	COc1ccccc1N1CCNCC1	mol24614	COc1ccccc1N1CCNCC1
7.8	AttenGpKa training set	1	0	CC[NH+]1CCN(c2ncccn2)CC1,CCN1CCN(c2nccc[nH+]2)CC1,CCN1CC[NH+](c2ncccn2)CC1	CCN1CCN(c2ncccn2)CC1	mol24615	CCN1CCN(c2ncccn2)CC1
9.3	AttenGpKa training set	1	0	F[C@H]1C[NH2+]CC[C@H]1Cc1ccccc1	F[C@H]1CNCC[C@H]1Cc1ccccc1	mol247	F[C@H]1CNCC[C@H]1Cc1ccccc1
8.8	AttenGpKa training set	1	0	F[C@@H]1C[NH2+]CC[C@H]1Cc1ccccc1	F[C@@H]1CNCC[C@H]1Cc1ccccc1	mol248	F[C@@H]1CNCC[C@H]1Cc1ccccc1
10.53	AttenGpKa training set	1	0	C1CCCC([NH+]2CCCCCC2)CC1	C1CCCC(N2CCCCCC2)CC1	mol24616	C1CCCC(N2CCCCCC2)CC1
8.39	AttenGpKa training set	1	0	CN1O[C@]2(CC1=O)C[NH+]1CCC2CC1	CN1O[C@]2(CC1=O)CN1CCC2CC1	mol24617	CN1OC2(CC1=O)CN1CCC2CC1
8.67	AttenGpKa training set	1	0	COC1=[NH+]O[C@]2(C1)CN1CCC2CC1,COC1=NO[C@]2(C1)C[NH+]1CCC2CC1	COC1=NO[C@]2(C1)CN1CCC2CC1	mol24618	COC1=NOC2(C1)CN1CCC2CC1
8.1	AttenGpKa training set	1	0	O[C@H](C[NH+]1CCCCC1)C(F)(F)F	O[C@H](CN1CCCCC1)C(F)(F)F	mol250	OC(CN1CCCCC1)C(F)(F)F
9.56	AttenGpKa training set	1	0	CCOC(=O)NC12CC[NH+](CC1)CC2	CCOC(=O)NC12CCN(CC1)CC2	mol24620	CCOC(=O)NC12CCN(CC1)CC2
8.83	AttenGpKa training set	1	0	[NH3+][C@H]1C[C@@](F)(c2ccc(Cl)cc2)C1	N[C@H]1C[C@@](F)(c2ccc(Cl)cc2)C1	mol24621	N[C@H]1C[C@@](F)(c2ccc(Cl)cc2)C1
8.68	AttenGpKa training set	1	0	[NH3+][C@H]1C[C@](F)(c2ccc(Cl)cc2)C1	N[C@H]1C[C@](F)(c2ccc(Cl)cc2)C1	mol24622	N[C@H]1C[C@](F)(c2ccc(Cl)cc2)C1
10.315	AttenGpKa training set	1	0	CC(=O)OCC12CC[NH+](CC1)CC2	CC(=O)OCC12CCN(CC1)CC2	mol24623	CC(=O)OCC12CCN(CC1)CC2
10.1	AttenGpKa training set	1	0	BrCC12CC[NH+](CC1)CC2	BrCC12CCN(CC1)CC2	mol24624	BrCC12CCN(CC1)CC2
7.925	AttenGpKa training set	1	0	CCCN1CC[NH+](c2ccccc2)CC1,CCC[NH+]1CCN(c2ccccc2)CC1	CCCN1CCN(c2ccccc2)CC1	mol21571	CCCN1CCN(c2ccccc2)CC1
9.26	AttenGpKa training set	1	0	Clc1ccc(C2=C[C@@H]3CC[C@H]2[NH2+]3)cn1,Clc1ccc(C2=C[C@@H]3CC[C@H]2N3)c[nH+]1	Clc1ccc(C2=C[C@@H]3CC[C@H]2N3)cn1	mol24630	Clc1ccc(C2=CC3CCC2N3)cn1
1.79	AttenGpKa training set	2	1	Clc1ccc(C2=C[C@@H]3CC[C@H]2[NH2+]3)c[nH+]1	Clc1ccc(C2=C[C@@H]3CC[C@H]2[NH2+]3)cn1,Clc1ccc(C2=C[C@@H]3CC[C@H]2N3)c[nH+]1	mol24630	Clc1ccc(C2=CC3CCC2N3)cn1
7.91	AttenGpKa training set	1	0	CCCN1CCN(c2nccc[nH+]2)CC1,CCCN1CC[NH+](c2ncccn2)CC1,CCC[NH+]1CCN(c2ncccn2)CC1	CCCN1CCN(c2ncccn2)CC1	mol24631	CCCN1CCN(c2ncccn2)CC1
8.81	AttenGpKa training set	1	0	CO[C@]1(c2cccs2)C[C@@H]2CC[C@H]1[NH2+]2	CO[C@]1(c2cccs2)C[C@@H]2CC[C@H]1N2	mol24632	COC1(c2cccs2)CC2CCC1N2
10.385	AttenGpKa training set	1	0	c1ccc2c(CC3=[NH+]CCN3)cccc2c1	c1ccc2c(CC3=NCCN3)cccc2c1	mol1987	c1ccc2c(CC3=NCCN3)cccc2c1
8.56	AttenGpKa training set	1	0	CCOC1=NO[C@@]2(C1)C[NH+]1CCC2CC1,CCOC1=[NH+]O[C@@]2(C1)CN1CCC2CC1	CCOC1=NO[C@@]2(C1)CN1CCC2CC1	mol24633	CCOC1=NOC2(C1)CN1CCC2CC1
7.4	AttenGpKa training set	1	0	COc1ccc([C@]2(F)C[C@@H]2[NH3+])cc1OC	COc1ccc([C@]2(F)C[C@@H]2N)cc1OC	mol24634	COc1ccc(C2(F)CC2N)cc1OC
9.45	AttenGpKa training set	1	0	[NH3+][C@H]1C[C@@H](c2ccc(C(F)(F)F)cc2)C1	N[C@H]1C[C@@H](c2ccc(C(F)(F)F)cc2)C1	mol24636	N[C@H]1C[C@@H](c2ccc(C(F)(F)F)cc2)C1
9.5	AttenGpKa training set	1	0	[NH3+][C@H]1C[C@H](c2ccc(C(F)(F)F)cc2)C1	N[C@H]1C[C@H](c2ccc(C(F)(F)F)cc2)C1	mol24637	N[C@H]1C[C@H](c2ccc(C(F)(F)F)cc2)C1
3.63	AttenGpKa training set	2	1	C[C@H](O)C[NH+]1CC[NH+](C[C@@H](C)O)C[C@@H]1C	C[C@H](O)C[NH+]1CCN(C[C@@H](C)O)C[C@@H]1C,C[C@H](O)CN1CC[NH+](C[C@@H](C)O)C[C@@H]1C	mol24639	CC(O)CN1CCN(CC(C)O)C(C)C1
8.15	AttenGpKa training set	1	0	C[C@H](O)C[NH+]1CCN(C[C@@H](C)O)C[C@@H]1C,C[C@H](O)CN1CC[NH+](C[C@@H](C)O)C[C@@H]1C	C[C@H](O)CN1CCN(C[C@@H](C)O)C[C@@H]1C	mol24639	CC(O)CN1CCN(CC(C)O)C(C)C1
7.92	AttenGpKa training set	1	0	CCCN1CC[NH+](c2ccc(C)cc2)CC1,CCC[NH+]1CCN(c2ccc(C)cc2)CC1	CCCN1CCN(c2ccc(C)cc2)CC1	mol21574	CCCN1CCN(c2ccc(C)cc2)CC1
7.94	AttenGpKa training set	1	0	CCCCN1CC[NH+](c2ccccc2)CC1,CCCC[NH+]1CCN(c2ccccc2)CC1	CCCCN1CCN(c2ccccc2)CC1	mol24641	CCCCN1CCN(c2ccccc2)CC1
7.83	AttenGpKa training set	1	0	CCCN1CC[NH+](c2cccc(C)c2)CC1,CCC[NH+]1CCN(c2cccc(C)c2)CC1	CCCN1CCN(c2cccc(C)c2)CC1	mol21573	CCCN1CCN(c2cccc(C)c2)CC1
8.39	AttenGpKa training set	1	0	CCC[NH+]1CCN(c2ccccc2C)CC1,CCCN1CC[NH+](c2ccccc2C)CC1	CCCN1CCN(c2ccccc2C)CC1	mol21572	CCCN1CCN(c2ccccc2C)CC1
6.8	AttenGpKa training set	1	0	[NH3+][C@H]1C[C@@]1(F)c1ccc(C(F)(F)F)cc1	N[C@H]1C[C@@]1(F)c1ccc(C(F)(F)F)cc1	mol24642	NC1CC1(F)c1ccc(C(F)(F)F)cc1
7.92	AttenGpKa training set	1	0	CCC[NH+]1CCN(c2ccc(O)cc2)CC1,CCC[NH+]1CC[NH+](c2ccc([O-])cc2)CC1,CCCN1CC[NH+](c2ccc(O)cc2)CC1	CCC[NH+]1CCN(c2ccc([O-])cc2)CC1,CCCN1CC[NH+](c2ccc([O-])cc2)CC1,CCCN1CCN(c2ccc(O)cc2)CC1	mol21580	CCCN1CCN(c2ccc(O)cc2)CC1
8.19	AttenGpKa training set	1	0	CCN1CC[NH+](c2ccccc2OC)CC1,CC[NH+]1CCN(c2ccccc2OC)CC1	CCN1CCN(c2ccccc2OC)CC1	mol24643	CCN1CCN(c2ccccc2OC)CC1
7.82	AttenGpKa training set	1	0	CCCN1CC[NH+](c2cccc(O)c2)CC1,CCC[NH+]1CCN(c2cccc(O)c2)CC1,CCC[NH+]1CC[NH+](c2cccc([O-])c2)CC1	CCCN1CC[NH+](c2cccc([O-])c2)CC1,CCC[NH+]1CCN(c2cccc([O-])c2)CC1,CCCN1CCN(c2cccc(O)c2)CC1	mol21579	CCCN1CCN(c2cccc(O)c2)CC1
8.05	AttenGpKa training set	1	0	CCC[NH+]1CCN(c2ccccc2O)CC1,CCCN1CC[NH+](c2ccccc2O)CC1,CCC[NH+]1CC[NH+](c2ccccc2[O-])CC1	CCCN1CC[NH+](c2ccccc2[O-])CC1,CCC[NH+]1CCN(c2ccccc2[O-])CC1,CCCN1CCN(c2ccccc2O)CC1	mol21578	CCCN1CCN(c2ccccc2O)CC1
7.89	AttenGpKa training set	1	0	CCCC[NH+]1CCN(c2ncccn2)CC1,CCCCN1CC[NH+](c2ncccn2)CC1,CCCCN1CCN(c2nccc[nH+]2)CC1	CCCCN1CCN(c2ncccn2)CC1	mol24644	CCCCN1CCN(c2ncccn2)CC1
10.4	AttenGpKa training set	0	-1	O=S(=O)(O)CCCNC1CCCCC1,O=S(=O)([O-])CCC[NH2+]C1CCCCC1	O=S(=O)([O-])CCCNC1CCCCC1	mol21812	O=S(=O)(O)CCCNC1CCCCC1
8.59	AttenGpKa training set	1	0	CCCOC1=[NH+]O[C@]2(C1)CN1CCC2CC1,CCCOC1=NO[C@]2(C1)C[NH+]1CCC2CC1	CCCOC1=NO[C@]2(C1)CN1CCC2CC1	mol24645	CCCOC1=NOC2(C1)CN1CCC2CC1
8.77	AttenGpKa training set	1	0	C1CCCC(N2CCCC[NH2+]CC2)CCC1,C1CCCC([NH+]2CCCCNCC2)CCC1	C1CCCC(N2CCCCNCC2)CCC1	mol24646	C1CCCC(N2CCCCNCC2)CCC1
2.78	AttenGpKa training set	2	1	C1CCCC([NH+]2CCCC[NH2+]CC2)CCC1	C1CCCC(N2CCCC[NH2+]CC2)CCC1,C1CCCC([NH+]2CCCCNCC2)CCC1	mol24646	C1CCCC(N2CCCCNCC2)CCC1
6.87	AttenGpKa training set	0	-1	O=S(=O)(O)C[C@@H](O)CN1CCOCC1,O=S(=O)([O-])C[C@@H](O)C[NH+]1CCOCC1	O=S(=O)([O-])C[C@@H](O)CN1CCOCC1	mol13302	O=S(=O)(O)CC(O)CN1CCOCC1
6.5	AttenGpKa training set	1	0	[NH3+][C@@]1(c2ccccc2)C[C@@]1(F)c1ccccc1	N[C@@]1(c2ccccc2)C[C@@]1(F)c1ccccc1	mol24648	NC1(c2ccccc2)CC1(F)c1ccccc1
7.78	AttenGpKa training set	1	0	CCCN1CC[NH+](c2ccc(C#N)cc2)CC1,CCC[NH+]1CCN(c2ccc(C#N)cc2)CC1	CCCN1CCN(c2ccc(C#N)cc2)CC1	mol21592	CCCN1CCN(c2ccc(C#N)cc2)CC1
7.67	AttenGpKa training set	1	0	CCC[NH+]1CCN(c2cccc(C#N)c2)CC1,CCCN1CC[NH+](c2cccc(C#N)c2)CC1	CCCN1CCN(c2cccc(C#N)c2)CC1	mol21591	CCCN1CCN(c2cccc(C#N)c2)CC1
7.92	AttenGpKa training set	1	0	CCC[NH+]1CCN(c2ccccc2C#N)CC1,CCCN1CC[NH+](c2ccccc2C#N)CC1	CCCN1CCN(c2ccccc2C#N)CC1	mol21590	CCCN1CCN(c2ccccc2C#N)CC1
8.66	AttenGpKa training set	1	0	[NH3+][C@H]1C[C@](F)(c2ccc(C(F)(F)F)cc2)C1	N[C@H]1C[C@](F)(c2ccc(C(F)(F)F)cc2)C1	mol24651	N[C@H]1C[C@](F)(c2ccc(C(F)(F)F)cc2)C1
8.71	AttenGpKa training set	1	0	[NH3+][C@H]1C[C@@](F)(c2ccc(C(F)(F)F)cc2)C1	N[C@H]1C[C@@](F)(c2ccc(C(F)(F)F)cc2)C1	mol24652	N[C@H]1C[C@@](F)(c2ccc(C(F)(F)F)cc2)C1
8.47	AttenGpKa training set	1	0	CCOC(=O)c1cc(C2=C[C@H]3CC[C@@H]2N3)o[nH+]1,CCOC(=O)c1cc(C2=C[C@H]3CC[C@@H]2[NH2+]3)on1	CCOC(=O)c1cc(C2=C[C@H]3CC[C@@H]2N3)on1	mol24653	CCOC(=O)c1cc(C2=CC3CCC2N3)on1
8.285	AttenGpKa training set	1	0	CCC[NH+]1CCN(c2ccccc2OC)CC1,CCCN1CC[NH+](c2ccccc2OC)CC1	CCCN1CCN(c2ccccc2OC)CC1	mol21575	CCCN1CCN(c2ccccc2OC)CC1
7.86	AttenGpKa training set	1	0	CCCN1CC[NH+](c2cccc(OC)c2)CC1,CCC[NH+]1CCN(c2cccc(OC)c2)CC1	CCCN1CCN(c2cccc(OC)c2)CC1	mol21576	CCCN1CCN(c2cccc(OC)c2)CC1
7.88	AttenGpKa training set	1	0	CCC[NH+]1CCN(c2ccc(OC)cc2)CC1,CCCN1CC[NH+](c2ccc(OC)cc2)CC1	CCCN1CCN(c2ccc(OC)cc2)CC1	mol21577	CCCN1CCN(c2ccc(OC)cc2)CC1
8.19	AttenGpKa training set	1	0	CCCCCN1CCN(c2nccc[nH+]2)CC1,CCCCC[NH+]1CCN(c2ncccn2)CC1,CCCCCN1CC[NH+](c2ncccn2)CC1	CCCCCN1CCN(c2ncccn2)CC1	mol24654	CCCCCN1CCN(c2ncccn2)CC1
11.96	AttenGpKa training set	1	0	C1CCN2C[C@H]3C[C@H](C[NH+]4CCCC[C@@H]34)[C@H]2C1	C1CCN2C[C@H]3C[C@H](CN4CCCC[C@@H]34)[C@H]2C1	mol24655	C1CCN2CC3C[C@H](C[N@@]4CCCCC34)C2C1
8.78	AttenGpKa training set	1	0	IC12CC[NH+](CC1)CC2	IC12CCN(CC1)CC2	mol24656	IC12CCN(CC1)CC2
7.83	AttenGpKa training set	1	0	CCC[NH+]1CCN(c2cccc(Cl)c2)CC1,CCCN1CC[NH+](c2cccc(Cl)c2)CC1	CCCN1CCN(c2cccc(Cl)c2)CC1	mol21582	CCCN1CCN(c2cccc(Cl)c2)CC1
8.07	AttenGpKa training set	1	0	CCC[NH+]1CCN(c2ccccc2Cl)CC1,CCCN1CC[NH+](c2ccccc2Cl)CC1	CCCN1CCN(c2ccccc2Cl)CC1	mol21581	CCCN1CCN(c2ccccc2Cl)CC1
7.83	AttenGpKa training set	1	0	CCCN1CC[NH+](c2ccc(Cl)cc2)CC1,CCC[NH+]1CCN(c2ccc(Cl)cc2)CC1	CCCN1CCN(c2ccc(Cl)cc2)CC1	mol21583	CCCN1CCN(c2ccc(Cl)cc2)CC1
7.39	AttenGpKa training set	1	0	Cc1ccc(S(=O)(=O)N2CC[NH2+]CC2)cc1,Cc1ccc(S(=O)(=O)[NH+]2CCNCC2)cc1	Cc1ccc(S(=O)(=O)N2CCNCC2)cc1	mol264	Cc1ccc(S(=O)(=O)N2CCNCC2)cc1
8.14	AttenGpKa training set	1	0	CCC[NH+]1CCN(c2ccccc2C(N)=O)CC1,CCCN1CC[NH+](c2ccccc2C(N)=O)CC1	CCCN1CCN(c2ccccc2C(N)=O)CC1	mol21593	CCCN1CCN(c2ccccc2C(N)=O)CC1
7.76	AttenGpKa training set	1	0	CCC[NH+]1CCN(c2cccc(C(N)=O)c2)CC1,CCCN1CC[NH+](c2cccc(C(N)=O)c2)CC1	CCCN1CCN(c2cccc(C(N)=O)c2)CC1	mol21594	CCCN1CCN(c2cccc(C(N)=O)c2)CC1
7.84	AttenGpKa training set	1	0	CCCN1CC[NH+](c2ccc(C(N)=O)cc2)CC1,CCC[NH+]1CCN(c2ccc(C(N)=O)cc2)CC1	CCCN1CCN(c2ccc(C(N)=O)cc2)CC1	mol21595	CCCN1CCN(c2ccc(C(N)=O)cc2)CC1
8.33	AttenGpKa training set	1	0	CCCC[NH+]1CCN(c2ccccc2OC)CC1,CCCCN1CC[NH+](c2ccccc2OC)CC1	CCCCN1CCN(c2ccccc2OC)CC1	mol24661	CCCCN1CCN(c2ccccc2OC)CC1
8.02	AttenGpKa training set	1	0	CCCCCC[NH+]1CCN(c2ncccn2)CC1,CCCCCCN1CC[NH+](c2ncccn2)CC1,CCCCCCN1CCN(c2nccc[nH+]2)CC1	CCCCCCN1CCN(c2ncccn2)CC1	mol24662	CCCCCCN1CCN(c2ncccn2)CC1
7.59	AttenGpKa training set	1	0	CCC[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1,CCCN1CC[NH+](c2ccc([N+](=O)[O-])cc2)CC1	CCCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1	mol21589	CCCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
7.94	AttenGpKa training set	1	0	CCC[NH+]1CCN(c2ccccc2[N+](=O)[O-])CC1,CCCN1CC[NH+](c2ccccc2[N+](=O)[O-])CC1	CCCN1CCN(c2ccccc2[N+](=O)[O-])CC1	mol21587	CCCN1CCN(c2ccccc2[N+](=O)[O-])CC1
7.7	AttenGpKa training set	1	0	CCC[NH+]1CCN(c2cccc([N+](=O)[O-])c2)CC1,CCCN1CC[NH+](c2cccc([N+](=O)[O-])c2)CC1	CCCN1CCN(c2cccc([N+](=O)[O-])c2)CC1	mol21588	CCCN1CCN(c2cccc([N+](=O)[O-])c2)CC1
10.08	AttenGpKa training set	1	0	ICC12CC[NH+](CC1)CC2	ICC12CCN(CC1)CC2	mol24663	ICC12CCN(CC1)CC2
-0.38	AttenGpKa training set	1	0	O=[N+]([O-])c1ccc([NH+]2CCCCC2)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc(N2CCCCC2)c([N+](=O)[O-])c1	mol1570	O=[N+]([O-])c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
7.94	AttenGpKa training set	0	-1	O=S(=O)(O)CCCN1CCN(CCO)CC1,O=S(=O)([O-])CCCN1CC[NH+](CCO)CC1,O=S(=O)([O-])CCC[NH+]1CCN(CCO)CC1	O=S(=O)([O-])CCCN1CCN(CCO)CC1	mol24664	O=S(=O)(O)CCCN1CCN(CCO)CC1
8.34	AttenGpKa training set	1	0	C[NH+]1CCO[C@H](c2ccccc2)c2ccccc2C1	CN1CCO[C@H](c2ccccc2)c2ccccc2C1	mol16288	CN1CCOC(c2ccccc2)c2ccccc2C1
8.32	AttenGpKa training set	1	0	CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1,C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1	CN1CCN(C(c2ccccc2)c2ccccc2)CC1	mol3965	CN1CCN(C(c2ccccc2)c2ccccc2)CC1
1.88	AttenGpKa training set	2	1	C[NH+]1CC[NH+](C(c2ccccc2)c2ccccc2)CC1	CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1,C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1	mol3965	CN1CCN(C(c2ccccc2)c2ccccc2)CC1
7.84	AttenGpKa training set	1	0	CCC[NH+]1CCN(c2ccc(C(F)(F)F)cc2)CC1,CCCN1CC[NH+](c2ccc(C(F)(F)F)cc2)CC1	CCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1	mol21586	CCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1
8.8	AttenGpKa training set	1	0	CCC[NH+]1CCN(c2ccccc2C(F)(F)F)CC1,CCCN1CC[NH+](c2ccccc2C(F)(F)F)CC1	CCCN1CCN(c2ccccc2C(F)(F)F)CC1	mol21584	CCCN1CCN(c2ccccc2C(F)(F)F)CC1
7.81	AttenGpKa training set	1	0	CCCN1CC[NH+](c2cccc(C(F)(F)F)c2)CC1,CCC[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1	CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1	mol21585	CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
8.55	AttenGpKa training set	1	0	c1ccc(COC2=NO[C@@]3(C2)C[NH+]2CCC3CC2)cc1,c1ccc(COC2=[NH+]O[C@@]3(C2)CN2CCC3CC2)cc1	c1ccc(COC2=NO[C@@]3(C2)CN2CCC3CC2)cc1	mol24669	c1ccc(COC2=NOC3(C2)CN2CCC3CC2)cc1
7.81	AttenGpKa training set	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
6.57	AttenGpKa training set	1	0	[NH3+][C@@H]1C[C@@]1(F)c1cccc(S(F)(F)(F)(F)F)c1	N[C@@H]1C[C@@]1(F)c1cccc(S(F)(F)(F)(F)F)c1	mol24672	NC1CC1(F)c1cccc(S(F)(F)(F)(F)F)c1
6.77	AttenGpKa training set	1	0	[NH3+][C@H]1C[C@]1(F)c1ccc(S(F)(F)(F)(F)F)cc1	N[C@H]1C[C@]1(F)c1ccc(S(F)(F)(F)(F)F)cc1	mol24673	NC1CC1(F)c1ccc(S(F)(F)(F)(F)F)cc1
5.32	AttenGpKa training set	4	3	C[C@@H]1C[NH+](CCC[NH+](C)C)[C@@H](C)C[NH+]1CCC[NH+](C)C	C[C@@H]1C[NH+](CCC[NH+](C)C)[C@@H](C)C[NH+]1CCCN(C)C,C[C@@H]1C[NH+](CCC[NH+](C)C)[C@@H](C)CN1CCC[NH+](C)C	mol24675	C[C@@H]1CN(CCCN(C)C)[C@@H](C)CN1CCCN(C)C
9.43	AttenGpKa training set	2	1	C[C@@H]1C[NH+](CCCN(C)C)[C@@H](C)C[NH+]1CCCN(C)C,C[C@@H]1C[NH+](CCCN(C)C)[C@@H](C)CN1CCC[NH+](C)C,C[C@@H]1CN(CCCN(C)C)[C@@H](C)C[NH+]1CCC[NH+](C)C,C[C@@H]1CN(CCC[NH+](C)C)[C@@H](C)CN1CCC[NH+](C)C	C[C@@H]1CN(CCCN(C)C)[C@@H](C)CN1CCC[NH+](C)C,C[C@@H]1C[NH+](CCCN(C)C)[C@@H](C)CN1CCCN(C)C	mol24675	C[C@@H]1CN(CCCN(C)C)[C@@H](C)CN1CCCN(C)C
7.85	AttenGpKa training set	1	0	C1COCC[NH+]2CCOCCN(CCO1)CCOCC2	C1COCCN2CCOCCN(CCO1)CCOCC2	mol24676	C1COCCN2CCOCCN(CCO1)CCOCC2
10.64	AttenGpKa training set	1	0	C1COCC[NH+]2CCOCCN(CCO1)CCOCC2	C1COCCN2CCOCCN(CCO1)CCOCC2	mol24676	C1COCCN2CCOCCN(CCO1)CCOCC2
8.19	AttenGpKa training set	1	0	CCCC[NH+]1CCCC[C@@H]1C(=O)Nc1c(C)cccc1C	CCCCN1CCCC[C@@H]1C(=O)Nc1c(C)cccc1C	mol15389	CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C
7.91	AttenGpKa training set	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
7.86	AttenGpKa training set	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
9.09	AttenGpKa training set	1	0	Cc1ccc(S(=O)(=O)OC[C@H]2CC3CC[NH+]2CC3)cc1	Cc1ccc(S(=O)(=O)OC[C@H]2CC3CCN2CC3)cc1	mol24678	Cc1ccc(S(=O)(=O)OCC2CC3CCN2CC3)cc1
9.84	AttenGpKa training set	1	0	Cc1ccc(OS(=O)(=O)CC23CC[NH+](CC2)CC3)cc1	Cc1ccc(OS(=O)(=O)CC23CCN(CC2)CC3)cc1	mol24679	Cc1ccc(OS(=O)(=O)CC23CCN(CC2)CC3)cc1
9.78	AttenGpKa training set	1	0	Cc1ccc(S(=O)(=O)OC[C@H]2C[NH+]3CCC2CC3)cc1	Cc1ccc(S(=O)(=O)OC[C@H]2CN3CCC2CC3)cc1	mol24680	Cc1ccc(S(=O)(=O)OCC2CN3CCC2CC3)cc1
10.01	AttenGpKa training set	1	0	Cc1ccc(S(=O)(=O)OCC23CC[NH+](CC2)CC3)cc1	Cc1ccc(S(=O)(=O)OCC23CCN(CC2)CC3)cc1	mol24681	Cc1ccc(S(=O)(=O)OCC23CCN(CC2)CC3)cc1
6.8	AttenGpKa training set	-1	-2	O=S(=O)([O-])CCN1CCN(CCS(=O)(=O)O)CC1,O=S(=O)([O-])CCN1CC[NH+](CCS(=O)(=O)[O-])CC1	O=S(=O)([O-])CCN1CCN(CCS(=O)(=O)[O-])CC1	mol8576	O=S(=O)(O)CCN1CCN(CCS(=O)(=O)O)CC1
8.15	AttenGpKa training set	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
5.4	AttenGpKa training set	1	0	CCOC(=O)[C@@H]1C[NH+](Cc2ccccc2)C[C@@H]1C(F)(F)F	CCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@@H]1C(F)(F)F	mol270	CCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@@H]1C(F)(F)F
7.75	AttenGpKa training set	1	0	C[NH+]1[C@@H]2C[C@@H](OC(=O)[C@@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12	CN1[C@@H]2C[C@@H](OC(=O)[C@@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12	mol21817	CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12
7.71	AttenGpKa training set	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	AttenGpKa training set	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
7.55	AttenGpKa training set	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
7.38	AttenGpKa training set	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
6.9	AttenGpKa training set	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	AttenGpKa training set	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
4.02	AttenGpKa training set	2	1	CN1CCN(C2=[NH+]c3cc(Cl)ccc3[NH2+]c3ccccc32)CC1,C[NH+]1CCN(C2=Nc3cc(Cl)ccc3[NH2+]c3ccccc32)CC1,C[NH+]1CCN(C2=[NH+]c3cc(Cl)ccc3Nc3ccccc32)CC1	C[NH+]1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1,CN1CCN(C2=Nc3cc(Cl)ccc3[NH2+]c3ccccc32)CC1,CN1CCN(C2=[NH+]c3cc(Cl)ccc3Nc3ccccc32)CC1	mol60	CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
7.6	AttenGpKa training set	1	0	C[NH+]1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1,CN1CCN(C2=Nc3cc(Cl)ccc3[NH2+]c3ccccc32)CC1,CN1CCN(C2=[NH+]c3cc(Cl)ccc3Nc3ccccc32)CC1	CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1	mol60	CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
7.5	AttenGpKa training set	2	1	C1COCC[NH+]2CCOCCOCC[NH+](CCO1)CCOCC2	C1COCC[NH+]2CCOCCOCCN(CCO1)CCOCC2	mol24687	C1COCCN2CCOCCOCCN(CCO1)CCOCC2
10.53	AttenGpKa training set	1	0	C1COCC[NH+]2CCOCCOCCN(CCO1)CCOCC2	C1COCCN2CCOCCOCCN(CCO1)CCOCC2	mol24687	C1COCCN2CCOCCOCCN(CCO1)CCOCC2
9.04	AttenGpKa training set	1	0	CC[NH+]1CCC[C@@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC,CCN1CCC[C@@H]1CNC(=O)c1cc(S([NH3+])(=O)=O)ccc1OC	CCN1CCC[C@@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC	mol15623	CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC
10.1	AttenGpKa training set	0	-1	CCN1CCC[C@@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC	CCN1CCC[C@@H]1CNC(=O)c1cc(S([NH-])(=O)=O)ccc1OC	mol15623	CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC
3.7	AttenGpKa training set	2	1	O=c1c(O)cccn1CC[NH+]1CC[NH+](CCn2cccc(O)c2=O)CC1	O=c1c([O-])cccn1CC[NH+]1CC[NH+](CCn2cccc(O)c2=O)CC1,O=c1c(O)cccn1CCN1CC[NH+](CCn2cccc(O)c2=O)CC1	mol24691	O=c1c(O)cccn1CCN1CCN(CCn2cccc(O)c2=O)CC1
6.1	AttenGpKa training set	1	0	O=c1c([O-])cccn1CC[NH+]1CC[NH+](CCn2cccc(O)c2=O)CC1,O=c1c(O)cccn1CCN1CC[NH+](CCn2cccc(O)c2=O)CC1	O=c1c([O-])cccn1CCN1CC[NH+](CCn2cccc(O)c2=O)CC1,O=c1c(O)cccn1CCN1CCN(CCn2cccc(O)c2=O)CC1,O=c1c([O-])cccn1CC[NH+]1CC[NH+](CCn2cccc([O-])c2=O)CC1,O=c1c([O-])cccn1CC[NH+]1CCN(CCn2cccc(O)c2=O)CC1	mol24691	O=c1c(O)cccn1CCN1CCN(CCn2cccc(O)c2=O)CC1
7.5	AttenGpKa training set	1	0	O=c1c([O-])cccn1CC[NH+]1CC[NH+](CCn2cccc(O)c2=O)CC1,O=c1c(O)cccn1CCN1CC[NH+](CCn2cccc(O)c2=O)CC1	O=c1c([O-])cccn1CCN1CC[NH+](CCn2cccc(O)c2=O)CC1,O=c1c(O)cccn1CCN1CCN(CCn2cccc(O)c2=O)CC1,O=c1c([O-])cccn1CC[NH+]1CC[NH+](CCn2cccc([O-])c2=O)CC1,O=c1c([O-])cccn1CC[NH+]1CCN(CCn2cccc(O)c2=O)CC1	mol24691	O=c1c(O)cccn1CCN1CCN(CCn2cccc(O)c2=O)CC1
8.95	AttenGpKa training set	-1	-2	O=c1c([O-])cccn1CCN1CCN(CCn2cccc(O)c2=O)CC1,O=c1c([O-])cccn1CCN1CC[NH+](CCn2cccc([O-])c2=O)CC1	O=c1c([O-])cccn1CCN1CCN(CCn2cccc([O-])c2=O)CC1	mol24691	O=c1c(O)cccn1CCN1CCN(CCn2cccc(O)c2=O)CC1
8.76	AttenGpKa training set	1	0	N#Cc1ccc2c(c1)N(CCC[NH+]1CCC(O)CC1)c1ccccc1S2,N#Cc1ccc2c(c1)[NH+](CCCN1CCC(O)CC1)c1ccccc1S2	N#Cc1ccc2c(c1)N(CCCN1CCC(O)CC1)c1ccccc1S2	mol16565	N#Cc1ccc2c(c1)N(CCCN1CCC(O)CC1)c1ccccc1S2
9.33	AttenGpKa training set	1	0	CSc1ccc2c(c1)[NH+](CC[C@H]1CCCCN1C)c1ccccc1S2,CSc1ccc2c(c1)N(CC[C@H]1CCCC[NH+]1C)c1ccccc1S2	CSc1ccc2c(c1)N(CC[C@H]1CCCCN1C)c1ccccc1S2	mol8411	CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2
3.73	AttenGpKa training set	2	1	C[NH+]1CCN(CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1,CN1CC[NH+](CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1,C[NH+]1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1	C[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,CN1CCN(CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1,CN1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1	mol8408	CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
8.1	AttenGpKa training set	1	0	C[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,CN1CCN(CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1,CN1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1	CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1	mol8408	CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
3.6	AttenGpKa training set	2	1	C[NH+]1CCN(CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1,CN1CC[NH+](CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1,C[NH+]1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1	C[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,CN1CCN(CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1,CN1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1	mol8408	CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
7.54	AttenGpKa training set	1	0	C[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,CN1CCN(CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1,CN1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1	CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1	mol8408	CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
2.13	AttenGpKa training set	2	1	OCCOCC[NH+]1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1	OCCOCCN1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1,OCCOCC[NH+]1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1	mol17191	OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
7.13	AttenGpKa training set	1	0	OCCOCCN1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1,OCCOCC[NH+]1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1	OCCOCCN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1	mol17191	OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
7.28	AttenGpKa training set	1	0	C1COCC[NH+]2CCOCCOCCN(CCO1)CCOCCOCC2	C1COCCN2CCOCCOCCN(CCO1)CCOCCOCC2	mol24693	C1COCCN2CCOCCOCCN(CCO1)CCOCCOCC2
9.6	AttenGpKa training set	1	0	C1COCC[NH+]2CCOCCOCCN(CCO1)CCOCCOCC2	C1COCCN2CCOCCOCCN(CCO1)CCOCCOCC2	mol24693	C1COCCN2CCOCCOCCN(CCO1)CCOCCOCC2
7.6	AttenGpKa training set	1	0	O=C(CCC[NH+]1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1	O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1	mol380	O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1
2.183333333	AttenGpKa training set	2	1	O=C(O)COCC[NH+]1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	O=C(O)COCC[NH+]1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,O=C([O-])COCC[NH+]1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,O=C(O)COCCN1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	mol16339	O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
3.1	AttenGpKa training set	2	1	O=C(O)COCC[NH+]1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	O=C(O)COCC[NH+]1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,O=C([O-])COCC[NH+]1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,O=C(O)COCCN1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	mol16339	O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
7.96	AttenGpKa training set	0	-1	O=C(O)COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,O=C([O-])COCC[NH+]1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,O=C([O-])COCCN1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	O=C([O-])COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	mol16339	O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
3.81	AttenGpKa training set	2	1	O=c1c(O)cccn1CCC[NH+]1CC[NH+](CCCn2cccc(O)c2=O)CC1	O=c1c([O-])cccn1CCC[NH+]1CC[NH+](CCCn2cccc(O)c2=O)CC1,O=c1c(O)cccn1CCCN1CC[NH+](CCCn2cccc(O)c2=O)CC1	mol24694	O=c1c(O)cccn1CCCN1CCN(CCCn2cccc(O)c2=O)CC1
5.91	AttenGpKa training set	1	0	O=c1c([O-])cccn1CCC[NH+]1CC[NH+](CCCn2cccc(O)c2=O)CC1,O=c1c(O)cccn1CCCN1CC[NH+](CCCn2cccc(O)c2=O)CC1	O=c1c([O-])cccn1CCC[NH+]1CCN(CCCn2cccc(O)c2=O)CC1,O=c1c([O-])cccn1CCCN1CC[NH+](CCCn2cccc(O)c2=O)CC1,O=c1c([O-])cccn1CCC[NH+]1CC[NH+](CCCn2cccc([O-])c2=O)CC1,O=c1c(O)cccn1CCCN1CCN(CCCn2cccc(O)c2=O)CC1	mol24694	O=c1c(O)cccn1CCCN1CCN(CCCn2cccc(O)c2=O)CC1
7.94	AttenGpKa training set	1	0	O=c1c([O-])cccn1CCC[NH+]1CC[NH+](CCCn2cccc(O)c2=O)CC1,O=c1c(O)cccn1CCCN1CC[NH+](CCCn2cccc(O)c2=O)CC1	O=c1c([O-])cccn1CCC[NH+]1CCN(CCCn2cccc(O)c2=O)CC1,O=c1c([O-])cccn1CCCN1CC[NH+](CCCn2cccc(O)c2=O)CC1,O=c1c([O-])cccn1CCC[NH+]1CC[NH+](CCCn2cccc([O-])c2=O)CC1,O=c1c(O)cccn1CCCN1CCN(CCCn2cccc(O)c2=O)CC1	mol24694	O=c1c(O)cccn1CCCN1CCN(CCCn2cccc(O)c2=O)CC1
9.21	AttenGpKa training set	-1	-2	O=c1c([O-])cccn1CCCN1CCN(CCCn2cccc(O)c2=O)CC1,O=c1c([O-])cccn1CCCN1CC[NH+](CCCn2cccc([O-])c2=O)CC1	O=c1c([O-])cccn1CCCN1CCN(CCCn2cccc([O-])c2=O)CC1	mol24694	O=c1c(O)cccn1CCCN1CCN(CCCn2cccc(O)c2=O)CC1
3.64	AttenGpKa training set	2	1	OCC[NH+]1CCN(CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1,OCC[NH+]1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,OCCN1CC[NH+](CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1	OCCN1CCN(CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1,OCC[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1	mol8407	OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
7.76	AttenGpKa training set	1	0	OCCN1CCN(CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1,OCC[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1	OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1	mol8407	OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
4.04	AttenGpKa training set	2	1	CN1CC[NH+](CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,C[NH+]1CCN(CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,C[NH+]1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	CN1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,C[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,CN1CCN(CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	mol16196	CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
8.08	AttenGpKa training set	1	0	CN1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,C[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,CN1CCN(CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	mol16196	CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
3.9	AttenGpKa training set	2	1	CN1CC[NH+](CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,C[NH+]1CCN(CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,C[NH+]1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	CN1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,C[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,CN1CCN(CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	mol16196	CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
8.4	AttenGpKa training set	1	0	CN1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,C[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,CN1CCN(CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	mol16196	CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
7.33	AttenGpKa training set	1	0	C1COCCN2CCOCCOCC[NH+](CCOCCO1)CCOCCOCC2	C1COCCN2CCOCCOCCN(CCOCCO1)CCOCCOCC2	mol24697	C1COCCN2CCOCCOCCN(CCOCCO1)CCOCCOCC2
8.5	AttenGpKa training set	1	0	C1COCCN2CCOCCOCC[NH+](CCOCCO1)CCOCCOCC2	C1COCCN2CCOCCOCCN(CCOCCO1)CCOCCOCC2	mol24697	C1COCCN2CCOCCOCCN(CCOCCO1)CCOCCOCC2
3.07	AttenGpKa training set	2	1	CC(=O)OCC[NH+]1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,CC(=O)OCCN1CC[NH+](CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1,CC(=O)OCC[NH+]1CCN(CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1	CC(=O)OCC[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,CC(=O)OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,CC(=O)OCCN1CCN(CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1	mol24699	CC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
7.66	AttenGpKa training set	1	0	CC(=O)OCC[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,CC(=O)OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,CC(=O)OCCN1CCN(CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1	CC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1	mol24699	CC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
3.2	AttenGpKa training set	2	1	CC(=O)OCC[NH+]1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,CC(=O)OCCN1CC[NH+](CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1,CC(=O)OCC[NH+]1CCN(CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1	CC(=O)OCC[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,CC(=O)OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,CC(=O)OCCN1CCN(CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1	mol24699	CC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
7.15	AttenGpKa training set	1	0	CC(=O)OCC[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,CC(=O)OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,CC(=O)OCCN1CCN(CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1	CC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1	mol24699	CC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
7.31	AttenGpKa training set	1	0	C1COCCN2CCOCCOCCOCC[NH+](CCOCCO1)CCOCCOCC2	C1COCCN2CCOCCOCCOCCN(CCOCCO1)CCOCCOCC2	mol24701	C1COCCN2CCOCCOCCOCCN(CCOCCO1)CCOCCOCC2
8.16	AttenGpKa training set	1	0	C1COCCN2CCOCCOCCOCC[NH+](CCOCCO1)CCOCCOCC2	C1COCCN2CCOCCOCCOCCN(CCOCCO1)CCOCCOCC2	mol24701	C1COCCN2CCOCCOCCOCCN(CCOCCO1)CCOCCOCC2
6.865	AttenGpKa training set	2	1	CC[C@H]1C[NH+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2cc(OC)c(OC)cc21	CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2cc(OC)c(OC)cc21,CC[C@H]1C[NH+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21	mol5180	CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21
8.52	AttenGpKa training set	2	1	CC[C@H]1C[NH+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2cc(OC)c(OC)cc21	CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2cc(OC)c(OC)cc21,CC[C@H]1C[NH+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21	mol5180	CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21
6.76	AttenGpKa training set	1	0	CCc1nn(CCCN2CC[NH+](c3cccc(Cl)c3)CC2)c(=O)n1CCCOc1ccccc1,CCc1[nH+]n(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCCOc1ccccc1,CCc1nn(CCC[NH+]2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCCOc1ccccc1	CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCCOc1ccccc1	mol24703	CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCCOc1ccccc1
6.96	AttenGpKa training set	1	0	C1COCCN2CCOCCOCCOCC[NH+](CCOCCO1)CCOCCOCCOCC2	C1COCCN2CCOCCOCCOCCN(CCOCCO1)CCOCCOCCOCC2	mol24704	C1COCCN2CCOCCOCCOCCN(CCOCCO1)CCOCCOCCOCC2
7.7	AttenGpKa training set	1	0	C1COCCN2CCOCCOCCOCC[NH+](CCOCCO1)CCOCCOCCOCC2	C1COCCN2CCOCCOCCOCCN(CCOCCO1)CCOCCOCCOCC2	mol24704	C1COCCN2CCOCCOCCOCCN(CCOCCO1)CCOCCOCCOCC2
3.18	AttenGpKa training set	2	1	CC(=O)N1CC[NH+](c2ccc(OC[C@H]3CO[C@](Cn4cc[nH+]c4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1	CC(=O)N1CC[NH+](c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cc[nH+]c4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1	mol24705	CC(=O)N1CCN(c2ccc(OCC3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
6.3	AttenGpKa training set	1	0	CC(=O)N1CC[NH+](c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cc[nH+]c4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1	CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1	mol24705	CC(=O)N1CCN(c2ccc(OCC3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
3.79	AttenGpKa training set	3	2	O=c1c(O)cccn1CC[NH+]1CC[NH+](CCn2cccc(O)c2=O)CC[NH+](CCn2cccc(O)c2=O)CC1	O=c1c([O-])cccn1CC[NH+]1CC[NH+](CCn2cccc(O)c2=O)CC[NH+](CCn2cccc(O)c2=O)CC1,O=c1c(O)cccn1CCN1CC[NH+](CCn2cccc(O)c2=O)CC[NH+](CCn2cccc(O)c2=O)CC1	mol24706	O=c1c(O)cccn1CCN1CCN(CCn2cccc(O)c2=O)CCN(CCn2cccc(O)c2=O)CC1
5.7	AttenGpKa training set	2	1	O=c1c([O-])cccn1CC[NH+]1CC[NH+](CCn2cccc(O)c2=O)CC[NH+](CCn2cccc(O)c2=O)CC1,O=c1c(O)cccn1CCN1CC[NH+](CCn2cccc(O)c2=O)CC[NH+](CCn2cccc(O)c2=O)CC1	O=c1c([O-])cccn1CC[NH+]1CCN(CCn2cccc(O)c2=O)CC[NH+](CCn2cccc(O)c2=O)CC1,O=c1c([O-])cccn1CCN1CC[NH+](CCn2cccc(O)c2=O)CC[NH+](CCn2cccc(O)c2=O)CC1,O=c1c([O-])cccn1CC[NH+]1CC[NH+](CCn2cccc([O-])c2=O)CC[NH+](CCn2cccc(O)c2=O)CC1,O=c1c(O)cccn1CCN1CCN(CCn2cccc(O)c2=O)CC[NH+](CCn2cccc(O)c2=O)CC1	mol24706	O=c1c(O)cccn1CCN1CCN(CCn2cccc(O)c2=O)CCN(CCn2cccc(O)c2=O)CC1
7.5	AttenGpKa training set	-1	-2	O=c1c([O-])cccn1CCN1CCN(CCn2cccc(O)c2=O)CCN(CCn2cccc(O)c2=O)CC1,O=c1c([O-])cccn1CCN1CC[NH+](CCn2cccc([O-])c2=O)CC[NH+](CCn2cccc([O-])c2=O)CC1,O=c1c([O-])cccn1CCN1CCN(CCn2cccc(O)c2=O)CC[NH+](CCn2cccc([O-])c2=O)CC1,O=c1c([O-])cccn1CCN1CCN(CCn2cccc([O-])c2=O)CC[NH+](CCn2cccc(O)c2=O)CC1	O=c1c([O-])cccn1CCN1CCN(CCn2cccc([O-])c2=O)CCN(CCn2cccc(O)c2=O)CC1,O=c1c([O-])cccn1CCN1CCN(CCn2cccc([O-])c2=O)CC[NH+](CCn2cccc([O-])c2=O)CC1	mol24706	O=c1c(O)cccn1CCN1CCN(CCn2cccc(O)c2=O)CCN(CCn2cccc(O)c2=O)CC1
8.84	AttenGpKa training set	0	-1	O=c1c([O-])cccn1CC[NH+]1CC[NH+](CCn2cccc([O-])c2=O)CC[NH+](CCn2cccc([O-])c2=O)CC1,O=c1c([O-])cccn1CCN1CCN(CCn2cccc(O)c2=O)CC[NH+](CCn2cccc(O)c2=O)CC1,O=c1c([O-])cccn1CC[NH+]1CCN(CCn2cccc(O)c2=O)CCN(CCn2cccc(O)c2=O)CC1,O=c1c([O-])cccn1CC[NH+]1CCN(CCn2cccc(O)c2=O)CC[NH+](CCn2cccc([O-])c2=O)CC1,O=c1c([O-])cccn1CCN1CC[NH+](CCn2cccc([O-])c2=O)CC[NH+](CCn2cccc(O)c2=O)CC1,O=c1c(O)cccn1CCN1CCN(CCn2cccc(O)c2=O)CCN(CCn2cccc(O)c2=O)CC1	O=c1c([O-])cccn1CCN1CCN(CCn2cccc(O)c2=O)CCN(CCn2cccc(O)c2=O)CC1,O=c1c([O-])cccn1CCN1CC[NH+](CCn2cccc([O-])c2=O)CC[NH+](CCn2cccc([O-])c2=O)CC1,O=c1c([O-])cccn1CCN1CCN(CCn2cccc(O)c2=O)CC[NH+](CCn2cccc([O-])c2=O)CC1,O=c1c([O-])cccn1CCN1CCN(CCn2cccc([O-])c2=O)CC[NH+](CCn2cccc(O)c2=O)CC1	mol24706	O=c1c(O)cccn1CCN1CCN(CCn2cccc(O)c2=O)CCN(CCn2cccc(O)c2=O)CC1
10.4	AttenGpKa training set	0	-1	O=c1c([O-])cccn1CC[NH+]1CC[NH+](CCn2cccc([O-])c2=O)CC[NH+](CCn2cccc([O-])c2=O)CC1,O=c1c([O-])cccn1CCN1CCN(CCn2cccc(O)c2=O)CC[NH+](CCn2cccc(O)c2=O)CC1,O=c1c([O-])cccn1CC[NH+]1CCN(CCn2cccc(O)c2=O)CCN(CCn2cccc(O)c2=O)CC1,O=c1c([O-])cccn1CC[NH+]1CCN(CCn2cccc(O)c2=O)CC[NH+](CCn2cccc([O-])c2=O)CC1,O=c1c([O-])cccn1CCN1CC[NH+](CCn2cccc([O-])c2=O)CC[NH+](CCn2cccc(O)c2=O)CC1,O=c1c(O)cccn1CCN1CCN(CCn2cccc(O)c2=O)CCN(CCn2cccc(O)c2=O)CC1	O=c1c([O-])cccn1CCN1CCN(CCn2cccc(O)c2=O)CCN(CCn2cccc(O)c2=O)CC1,O=c1c([O-])cccn1CCN1CC[NH+](CCn2cccc([O-])c2=O)CC[NH+](CCn2cccc([O-])c2=O)CC1,O=c1c([O-])cccn1CCN1CCN(CCn2cccc(O)c2=O)CC[NH+](CCn2cccc([O-])c2=O)CC1,O=c1c([O-])cccn1CCN1CCN(CCn2cccc([O-])c2=O)CC[NH+](CCn2cccc(O)c2=O)CC1	mol24706	O=c1c(O)cccn1CCN1CCN(CCn2cccc(O)c2=O)CCN(CCn2cccc(O)c2=O)CC1
-0.67	AttenGpKa training set	2	1	[NH3+][NH3+]	N[NH3+]	mol21804	NN
8.015	AttenGpKa training set	1	0	N[NH3+]	NN	mol21804	NN
13.74	AttenGpKa training set	0	-1	NO	N[O-]	mol24707	NO
6.3	AttenGpKa training set	1	0	[NH3+]O	NO	mol24707	NO
5.96	AttenGpKa training set	1	0	[NH3+]O	NO	mol24707	NO
12.8	AttenGpKa training set	0	-1	NO	N[O-]	mol24708	[NH3+][O-]
7.0	AttenGpKa training set	1	0	N=[NH+]N,N=N[NH3+]	N=NN	mol24709	N=NN
7.85	AttenGpKa training set	1	0	CN[NH3+],C[NH2+]N	CNN	mol5809	CNN
4.6	AttenGpKa training set	1	0	CO[NH3+]	CON	mol3068	CON
5.96	AttenGpKa training set	1	0	C[NH2+]O	CNO	mol3077	CNO
2.325	AttenGpKa training set	1	0	[NH3+]NC=O	NNC=O	mol15825	NNC=O
7.12	AttenGpKa training set	1	0	C[NH+](C)N,CN(C)[NH3+]	CN(C)N	mol5801	CN(C)N
7.95	AttenGpKa training set	1	0	CC[NH2+]N,CCN[NH3+]	CCNN	mol5803	CCNN
7.49	AttenGpKa training set	1	0	CN[NH2+]C	CNNC	mol5802	CNNC
5.2	AttenGpKa training set	1	0	C[NH+](C)O	CN(C)O	mol3078	CN(C)O
4.75	AttenGpKa training set	1	0	C[NH2+]OC	CNOC	mol3079	CNOC
5.46	AttenGpKa training set	1	0	C#CCN[NH3+],C#CC[NH2+]N	C#CCNN	mol8881	C#CCNN
3.24	AttenGpKa training set	1	0	CC(=O)N[NH3+]	CC(=O)NN	mol3076	CC(=O)NN
12.82	AttenGpKa training set	0	-1	CC(=O)NN	CC(=O)[N-]N	mol3076	CC(=O)NN
7.92	AttenGpKa training set	1	0	CCC[NH2+]N,CCCN[NH3+]	CCCNN	mol15912	CCCNN
7.3	AttenGpKa training set	1	0	CC[NH+](C)N,CCN(C)[NH3+]	CCN(C)N	mol15911	CCN(C)N
6.58	AttenGpKa training set	1	0	CN[NH+](C)C,C[NH2+]N(C)C	CNN(C)C	mol5814	CNN(C)C
7.6	AttenGpKa training set	1	0	CC(C)[NH2+]N,CC(C)N[NH3+]	CC(C)NN	mol24710	CC(C)NN
7.5	AttenGpKa training set	1	0	CC[NH2+]NC,CCN[NH2+]C	CCNNC	mol15910	CCNNC
3.76	AttenGpKa training set	1	0	NC(=O)N[NH3+]	NNC(N)=O	mol5818	NNC(N)=O
3.65	AttenGpKa training set	1	0	CO[NH+](C)C	CON(C)C	mol3080	CON(C)C
7.12	AttenGpKa training set	1	0	[NH3+]NCCO,N[NH2+]CCO	NNCCO	mol8853	NNCCO
5.91	AttenGpKa training set	1	0	N#CCC[NH2+]N,N#CCCN[NH3+]	N#CCCNN	mol8834	N#CCCNN
7.75	AttenGpKa training set	1	0	[NH3+]N1CCCC1,N[NH+]1CCCC1	NN1CCCC1	mol24711	NN1CCCC1
6.85	AttenGpKa training set	1	0	CC[NH+](C)NC,CCN(C)[NH2+]C	CCN(C)NC	mol15863	CCN(C)NC
6.58	AttenGpKa training set	1	0	CCN[NH+](C)C,CC[NH2+]N(C)C	CCNN(C)C	mol15866	CCNN(C)C
7.82	AttenGpKa training set	1	0	CCCCN[NH3+],CCCC[NH2+]N	CCCCNN	mol15865	CCCCNN
6.193333333	AttenGpKa training set	1	0	CN(C)[NH+](C)C	CN(C)N(C)C	mol5813	CN(C)N(C)C
7.635	AttenGpKa training set	1	0	CCN([NH3+])CC,CC[NH+](N)CC	CCN(N)CC	mol5799	CCN(N)CC
7.55	AttenGpKa training set	1	0	CCN[NH2+]CC	CCNNCC	mol5800	CCNNCC
7.35	AttenGpKa training set	1	0	CCC[NH+](C)N,CCCN(C)[NH3+]	CCCN(C)N	mol15864	CCCN(C)N
2.38	AttenGpKa training set	2	1	[NH3+]CC(=O)N[NH3+]	NNC(=O)C[NH3+],NCC(=O)N[NH3+]	mol3065	NCC(=O)NN
7.69	AttenGpKa training set	1	0	NNC(=O)C[NH3+],NCC(=O)N[NH3+]	NCC(=O)NN	mol3065	NCC(=O)NN
12.88	AttenGpKa training set	0	-1	CCN(O)CC	CCN([O-])CC	mol15897	CCN(O)CC
11.3	AttenGpKa training set	0	-1	NNC(=O)CF	NNC(=O)[CH-]F,N[N-]C(=O)CF	mol15877	NNC(=O)CF
11.095	AttenGpKa training set	0	-1	N#CCC(=O)NN	N#CCC(=O)[N-]N,N#C[CH-]C(=O)NN	mol3073	N#CCC(=O)NN
2.405	AttenGpKa training set	1	0	N#CCC(=O)N[NH3+]	N#CCC(=O)NN	mol3073	N#CCC(=O)NN
6.67	AttenGpKa training set	2	1	C[NH+]1CCC[NH+]1C	CN1CCC[NH+]1C	mol16019	CN1CCCN1C
7.51	AttenGpKa training set	1	0	[NH3+]N1CCCCC1,N[NH+]1CCCCC1	NN1CCCCC1	mol24713	NN1CCCCC1
1.1	AttenGpKa training set	1	0	C/C=[NH+]/NC(N)=O	C/C=N/NC(N)=O	mol8790	C/C=N/NC(N)=O
6.81	AttenGpKa training set	1	0	CC[NH2+]N(C)CC,CCN[NH+](C)CC	CCNN(C)CC	mol15953	CCNN(C)CC
6.38	AttenGpKa training set	2	1	CC[NH+](C)[NH+](C)C	CC[NH+](C)N(C)C,CCN(C)[NH+](C)C	mol15954	CCN(C)N(C)C
7.14	AttenGpKa training set	1	0	CCN(CC)[NH2+]C,CC[NH+](CC)NC	CCN(CC)NC	mol15952	CCN(CC)NC
7.75	AttenGpKa training set	1	0	CCCCCN[NH3+],CCCCC[NH2+]N	CCCCCNN	mol15955	CCCCCNN
5.03	AttenGpKa training set	1	0	CCC[N+](C)(C)O	CCC[N+](C)(C)[O-]	mol24715	CCC[N+](C)(C)O
12.14	AttenGpKa training set	0	-1	COCC(=O)NN	CO[CH-]C(=O)NN,COCC(=O)[N-]N	mol9068	COCC(=O)NN
2.76	AttenGpKa training set	1	0	COCC(=O)N[NH3+]	COCC(=O)NN	mol9068	COCC(=O)NN
2.403333333	AttenGpKa training set	1	0	O[NH2+]c1ccccc1	ONc1ccccc1	mol3355	ONc1ccccc1
9.66	AttenGpKa training set	0	-1	NNC(=O)C(F)F	NNC(=O)[C-](F)F,N[N-]C(=O)C(F)F	mol15964	NNC(=O)C(F)F
3.7	AttenGpKa training set	1	0	O[NH2+]c1ccncc1,ONc1cc[nH+]cc1	ONc1ccncc1,[O-]Nc1cc[nH+]cc1	mol24718	ONc1ccncc1
13.0	AttenGpKa training set	-1	-2	[O-]c1ccc(O)nn1	[O-]c1ccc([O-])nn1	mol2453	Oc1ccc(O)nn1
-2.2	AttenGpKa training set	1	0	Oc1ccc(O)[nH+]n1	Oc1ccc(O)nn1,[O-]c1ccc(O)[nH+]n1	mol2453	Oc1ccc(O)nn1
5.653333333	AttenGpKa training set	0	-1	Oc1ccc(O)nn1,[O-]c1ccc(O)[nH+]n1	[O-]c1ccc(O)nn1	mol2453	Oc1ccc(O)nn1
5.67	AttenGpKa training set	0	-1	Oc1ccc(O)nn1,[O-]c1ccc(O)[nH+]n1	[O-]c1ccc(O)nn1	mol2453	Oc1ccc(O)nn1
5.7	AttenGpKa training set	1	0	CN1CC=CC[NH+]1C	CN1CC=CCN1C	mol12364	CN1CC=CCN1C
7.91	AttenGpKa training set	1	0	C1CN2CCC[NH+]2C1	C1CN2CCCN2C1	mol4577	C1CN2CCCN2C1
5.38	AttenGpKa training set	1	0	N[NH2+]CC(F)(F)F,[NH3+]NCC(F)(F)F	NNCC(F)(F)F	mol8886	NNCC(F)(F)F
8.1	AttenGpKa training set	0	-1	OC1=NN=C(O)CC1,[O-]C1=N[NH+]=C(O)CC1	[O-]C1=NN=C(O)CC1	mol24720	OC1=NN=C(O)CC1
5.5	AttenGpKa training set	1	0	CN/[NH+]=C/C(C)(C)C,C[NH2+]/N=C/C(C)(C)C	CN/N=C/C(C)(C)C	mol24721	CN/N=C/C(C)(C)C
7.92	AttenGpKa training set	1	0	[NH3+]N1CCCCCC1,N[NH+]1CCCCCC1	NN1CCCCCC1	mol24722	NN1CCCCCC1
6.66	AttenGpKa training set	1	0	CN1CCCC[NH+]1C	CN1CCCCN1C	mol12365	CN1CCCCN1C
11.3	AttenGpKa training set	0	-1	ONCC(F)(F)F	[O-]NCC(F)(F)F	mol8975	ONCC(F)(F)F
1.33	AttenGpKa training set	1	0	CC(C)=[NH+]NC(N)=O	CC(C)=NNC(N)=O	mol8791	CC(C)=NNC(N)=O
2.5	AttenGpKa training set	1	0	CC(C)=[NH+]NC(N)=O	CC(C)=NNC(N)=O	mol8791	CC(C)=NNC(N)=O
5.13	AttenGpKa training set	1	0	C[N+]1(O)CCCCC1	C[N+]1([O-])CCCCC1	mol24723	C[N+]1(O)CCCCC1
10.6	AttenGpKa training set	-1	-2	CC(=O)[N-]NC(C)=O	CC(=O)[N-][N-]C(C)=O	mol24724	CC(=O)NNC(C)=O
6.8	AttenGpKa training set	2	1	CC[NH+](C)[NH+](C)CC	CCN(C)[NH+](C)CC	mol12458	CCN(C)N(C)CC
7.0	AttenGpKa training set	1	0	CCC[NH+](N)CCC,CCCN([NH3+])CCC	CCCN(N)CCC	mol12459	CCCN(N)CCC
6.88	AttenGpKa training set	1	0	CC[NH+](CC)N(C)C,CCN(CC)[NH+](C)C	CCN(CC)N(C)C	mol12457	CCN(CC)N(C)C
7.43	AttenGpKa training set	1	0	CCN[NH+](CC)CC,CC[NH2+]N(CC)CC	CCNN(CC)CC	mol12456	CCNN(CC)CC
5.075	AttenGpKa training set	1	0	CC[N+](O)(CC)CC	CC[N+]([O-])(CC)CC	mol12505	CC[N+](O)(CC)CC
6.0	AttenGpKa training set	0	-1	CC(C)(C)N(O)N=O	CC(C)(C)N([O-])N=O	mol24725	CC(C)(C)N(O)N=O
5.97	AttenGpKa training set	1	0	CCOC(=O)C[NH2+]N,CCOC(=O)CN[NH3+]	CCOC(=O)CNN	mol8842	CCOC(=O)CNN
6.88	AttenGpKa training set	1	0	[NH3+]NCc1ccccc1,N[NH2+]Cc1ccccc1	NNCc1ccccc1	mol8806	NNCc1ccccc1
6.665	AttenGpKa training set	1	0	[NH3+]NCc1ccccc1,N[NH2+]Cc1ccccc1	NNCc1ccccc1	mol8806	NNCc1ccccc1
5.32	AttenGpKa training set	1	0	Cc1ccccc1N[NH3+],Cc1ccccc1[NH2+]N	Cc1ccccc1NN	mol8866	Cc1ccccc1NN
-4.8	AttenGpKa training set	2	1	C[NH+]([NH3+])c1ccccc1	CN([NH3+])c1ccccc1,C[NH+](N)c1ccccc1	mol8865	CN(N)c1ccccc1
5.345	AttenGpKa training set	1	0	Cc1cccc(N[NH3+])c1,Cc1cccc([NH2+]N)c1	Cc1cccc(NN)c1	mol8867	Cc1cccc(NN)c1
5.405	AttenGpKa training set	1	0	Cc1ccc([NH2+]N)cc1,Cc1ccc(N[NH3+])cc1	Cc1ccc(NN)cc1	mol8868	Cc1ccc(NN)cc1
4.9	AttenGpKa training set	1	0	O[NH2+]Cc1ccccc1	ONCc1ccccc1	mol24726	ONCc1ccccc1
3.8	AttenGpKa training set	1	0	[NH3+]OCc1ccccc1	NOCc1ccccc1	mol13660	NOCc1ccccc1
3.06	AttenGpKa training set	1	0	Cc1ccc([NH2+]O)cc1	Cc1ccc(NO)cc1	mol24727	Cc1ccc(NO)cc1
2.18	AttenGpKa training set	1	0	Cc1ccccc1[NH2+]O	Cc1ccccc1NO	mol24728	Cc1ccccc1NO
2.25	AttenGpKa training set	1	0	Cc1cccc([NH2+]O)c1	Cc1cccc(NO)c1	mol24729	Cc1cccc(NO)c1
4.14	AttenGpKa training set	1	0	O[NH2+]c1ccc(O)cc1	ONc1ccc(O)cc1,[O-]c1ccc([NH2+]O)cc1	mol13636	ONc1ccc(O)cc1
6.89	AttenGpKa training set	2	1	C[NH+]1[C@@H]2CC[C@@H](C2)[NH+]1C	CN1[C@@H]2CC[C@@H](C2)[NH+]1C	mol13527	CN1C2CCC(C2)N1C
6.66	AttenGpKa training set	1	0	CN1CCCCC[NH+]1C	CN1CCCCCN1C	mol13591	CN1CCCCCN1C
5.8	AttenGpKa training set	1	0	C[NH+](C)/N=C/C(C)(C)C,CN(C)/[NH+]=C/C(C)(C)C	CN(C)/N=C/C(C)(C)C	mol24732	CN(C)/N=C/C(C)(C)C
7.3	AttenGpKa training set	2	1	CC[NH+](C)[NH+](CC)CC	CCN(C)[NH+](CC)CC,CCN(CC)[NH+](C)CC	mol13489	CCN(C)N(CC)CC
4.25	AttenGpKa training set	1	0	N#Cc1ccc(N[NH3+])cc1,N#Cc1ccc([NH2+]N)cc1	N#Cc1ccc(NN)cc1	mol8836	N#Cc1ccc(NN)cc1
4.47	AttenGpKa training set	1	0	N#Cc1cccc([NH2+]N)c1,N#Cc1cccc(N[NH3+])c1	N#Cc1cccc(NN)c1	mol8835	N#Cc1cccc(NN)c1
5.13	AttenGpKa training set	1	0	CC[N+](O)(CC)CCO	CC[N+]([O-])(CC)CCO	mol24733	CC[N+](O)(CC)CCO
4.7	AttenGpKa training set	1	0	C/C(=[NH+]\N)c1ccccc1,C/C(=N\[NH3+])c1ccccc1	C/C(=N\N)c1ccccc1	mol24736	C/C(=N\N)c1ccccc1
-1.06	AttenGpKa training set	1	0	On1[nH+]nc2ccccc21,On1n[nH+]c2ccccc21	[O-]n1n[nH+]c2ccccc21,On1nnc2ccccc21	mol13201	On1nnc2ccccc21
4.45	AttenGpKa training set	0	-1	[O-]n1n[nH+]c2ccccc21,On1nnc2ccccc21	[O-]n1nnc2ccccc21	mol13201	On1nnc2ccccc21
12.44	AttenGpKa training set	0	-1	NNC(=O)c1ccccc1	N[N-]C(=O)c1ccccc1	mol3462	NNC(=O)c1ccccc1
3.093333333	AttenGpKa training set	1	0	[NH3+]NC(=O)c1ccccc1	NNC(=O)c1ccccc1	mol3462	NNC(=O)c1ccccc1
7.24	AttenGpKa training set	1	0	N[NH2+]CCc1ccccc1,[NH3+]NCCc1ccccc1	NNCCc1ccccc1	mol12956	NNCCc1ccccc1
-5.4	AttenGpKa training set	2	1	C[NH2+][NH+](C)c1ccccc1	C[NH2+]N(C)c1ccccc1,CN[NH+](C)c1ccccc1	mol24737	CNN(C)c1ccccc1
10.9	AttenGpKa training set	0	-1	NNC(=O)c1ccncc1	N[N-]C(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1
3.733333333	AttenGpKa training set	1	0	NNC(=O)c1cc[nH+]cc1,[NH3+]NC(=O)c1ccncc1	NNC(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1
1.993333333	AttenGpKa training set	2	1	[NH3+]NC(=O)c1cc[nH+]cc1	NNC(=O)c1cc[nH+]cc1,[NH3+]NC(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1
3.373333333	AttenGpKa training set	1	0	[NH3+]NC(=O)c1cccnc1,NNC(=O)c1ccc[nH+]c1	NNC(=O)c1cccnc1	mol3716	NNC(=O)c1cccnc1
1.84	AttenGpKa training set	2	1	[NH3+]NC(=O)c1ccc[nH+]c1	[NH3+]NC(=O)c1cccnc1,NNC(=O)c1ccc[nH+]c1	mol3716	NNC(=O)c1cccnc1
11.48666667	AttenGpKa training set	0	-1	NNC(=O)c1cccnc1	N[N-]C(=O)c1cccnc1	mol3716	NNC(=O)c1cccnc1
12.26	AttenGpKa training set	0	-1	NNC(=O)c1ccccn1	N[N-]C(=O)c1ccccn1	mol3715	NNC(=O)c1ccccn1
2.965	AttenGpKa training set	1	0	NNC(=O)c1cccc[nH+]1,[NH3+]NC(=O)c1ccccn1	NNC(=O)c1ccccn1	mol3715	NNC(=O)c1ccccn1
1.13	AttenGpKa training set	2	1	[NH3+]NC(=O)c1cccc[nH+]1	NNC(=O)c1cccc[nH+]1,[NH3+]NC(=O)c1ccccn1	mol3715	NNC(=O)c1ccccn1
2.2	AttenGpKa training set	1	0	Cc1cccc(C)c1[NH2+]O	Cc1cccc(C)c1NO	mol24738	Cc1cccc(C)c1NO
2.32	AttenGpKa training set	1	0	CC[NH+](O)c1ccccc1	CCN(O)c1ccccc1	mol24739	CCN(O)c1ccccc1
2.38	AttenGpKa training set	1	0	Cc1cccc([NH2+]O)c1C	Cc1cccc(NO)c1C	mol24740	Cc1cccc(NO)c1C
4.15	AttenGpKa training set	1	0	C[N+](C)(O)c1ccccc1	C[N+](C)([O-])c1ccccc1	mol13072	C[N+](C)(O)c1ccccc1
2.4	AttenGpKa training set	1	0	Cc1ccc(C)c([NH2+]O)c1	Cc1ccc(C)c(NO)c1	mol24741	Cc1ccc(C)c(NO)c1
5.53	AttenGpKa training set	1	0	COc1ccccc1N[NH3+],COc1ccccc1[NH2+]N	COc1ccccc1NN	mol8856	COc1ccccc1NN
5.3	AttenGpKa training set	1	0	COc1cccc(N[NH3+])c1,COc1cccc([NH2+]N)c1	COc1cccc(NN)c1	mol8857	COc1cccc(NN)c1
5.71	AttenGpKa training set	1	0	COc1ccc([NH2+]N)cc1,COc1ccc(N[NH3+])cc1	COc1ccc(NN)cc1	mol8858	COc1ccc(NN)cc1
4.0	AttenGpKa training set	1	0	COc1ccc([NH2+]O)cc1	COc1ccc(NO)cc1	mol24742	COc1ccc(NO)cc1
7.16	AttenGpKa training set	2	1	C1CC[NH+]([NH+]2CCCC2)C1	C1CCN([NH+]2CCCC2)C1	mol13159	C1CCN(N2CCCC2)C1
7.14	AttenGpKa training set	1	0	CN1[C@H]2CC[C@H](CC2)[NH+]1C	CN1[C@H]2CC[C@H](CC2)N1C	mol13160	CN1C2CCC(CC2)N1C
6.79	AttenGpKa training set	1	0	C1CC[NH+]2CCCCN2C1	C1CCN2CCCCN2C1	mol13158	C1CCN2CCCCN2C1
4.65	AttenGpKa training set	1	0	N[NH2+]c1ccccc1Cl,[NH3+]Nc1ccccc1Cl	NNc1ccccc1Cl	mol24743	NNc1ccccc1Cl
4.78	AttenGpKa training set	1	0	[NH3+]Nc1cccc(Cl)c1,N[NH2+]c1cccc(Cl)c1	NNc1cccc(Cl)c1	mol8829	NNc1cccc(Cl)c1
-8.9	AttenGpKa training set	2	1	[NH3+][NH2+]c1cccc(Cl)c1	[NH3+]Nc1cccc(Cl)c1,N[NH2+]c1cccc(Cl)c1	mol8829	NNc1cccc(Cl)c1
-6.1	AttenGpKa training set	2	1	[NH3+][NH2+]c1ccc(Cl)cc1	[NH3+]Nc1ccc(Cl)cc1,N[NH2+]c1ccc(Cl)cc1	mol8830	NNc1ccc(Cl)cc1
5.03	AttenGpKa training set	1	0	[NH3+]Nc1ccc(Cl)cc1,N[NH2+]c1ccc(Cl)cc1	NNc1ccc(Cl)cc1	mol8830	NNc1ccc(Cl)cc1
2.58	AttenGpKa training set	1	0	O[NH2+]c1ccc(Cl)cc1	ONc1ccc(Cl)cc1	mol13667	ONc1ccc(Cl)cc1
0.52	AttenGpKa training set	1	0	O[NH2+]c1ccccc1Cl	ONc1ccccc1Cl	mol24744	ONc1ccccc1Cl
1.1	AttenGpKa training set	1	0	O[NH2+]c1cccc(Cl)c1	ONc1cccc(Cl)c1	mol24745	ONc1cccc(Cl)c1
5.2	AttenGpKa training set	1	0	C[N+](C)(O)C1CCCCC1	C[N+](C)([O-])C1CCCCC1	mol24746	C[N+](C)(O)C1CCCCC1
14.0	AttenGpKa training set	-1	-2	N[N-]C(=O)/C=C\C(=O)NN	N[N-]C(=O)/C=C\C(=O)[N-]N	mol24747	NNC(=O)/C=C\C(=O)NN
5.67	AttenGpKa training set	1	0	NNC(=O)/C=C\C(=O)N[NH3+]	NNC(=O)/C=C\C(=O)NN	mol24747	NNC(=O)/C=C\C(=O)NN
7.31	AttenGpKa training set	2	1	CC[NH+](CC)[NH+](CC)CC	CCN(CC)[NH+](CC)CC	mol13106	CCN(CC)N(CC)CC
7.05	AttenGpKa training set	2	1	CCC[NH+](C)[NH+](C)CCC	CCCN(C)[NH+](C)CCC	mol13107	CCCN(C)N(C)CCC
2.3	AttenGpKa training set	1	0	C[N+](C)([O-])CC[N+](C)(C)O	C[N+](C)([O-])CC[N+](C)(C)[O-]	mol24750	C[N+](C)(O)CC[N+](C)(C)O
6.7	AttenGpKa training set	2	1	C[N+](C)(O)CC[N+](C)(C)O	C[N+](C)([O-])CC[N+](C)(C)O	mol24751	C[N+](C)([O-])CC[N+](C)(C)O
13.17	AttenGpKa training set	0	-1	NNC(=O)Cc1ccccc1	NNC(=O)[CH-]c1ccccc1,N[N-]C(=O)Cc1ccccc1	mol10650	NNC(=O)Cc1ccccc1
3.09	AttenGpKa training set	1	0	[NH3+]NC(=O)Cc1ccccc1	NNC(=O)Cc1ccccc1	mol10650	NNC(=O)Cc1ccccc1
1.3	AttenGpKa training set	1	0	CC(=O)N([NH3+])c1ccccc1	CC(=O)N(N)c1ccccc1	mol24752	CC(=O)N(N)c1ccccc1
12.75	AttenGpKa training set	0	-1	Cc1ccc(C(=O)NN)cc1	Cc1ccc(C(=O)[N-]N)cc1	mol10651	Cc1ccc(C(=O)NN)cc1
3.15	AttenGpKa training set	1	0	Cc1ccc(C(=O)N[NH3+])cc1	Cc1ccc(C(=O)NN)cc1	mol10651	Cc1ccc(C(=O)NN)cc1
7.26	AttenGpKa training set	1	0	C[C@@H](Cc1ccccc1)[NH2+]N,C[C@@H](Cc1ccccc1)N[NH3+]	C[C@@H](Cc1ccccc1)NN	mol24753	CC(Cc1ccccc1)NN
4.17	AttenGpKa training set	1	0	CN(N)C(=O)c1cc[nH+]cc1,CN([NH3+])C(=O)c1ccncc1	CN(N)C(=O)c1ccncc1	mol24754	CN(N)C(=O)c1ccncc1
1.03	AttenGpKa training set	2	1	CN([NH3+])C(=O)c1cc[nH+]cc1	CN(N)C(=O)c1cc[nH+]cc1,CN([NH3+])C(=O)c1ccncc1	mol24754	CN(N)C(=O)c1ccncc1
10.96	AttenGpKa training set	0	-1	CNNC(=O)c1ccncc1	CN[N-]C(=O)c1ccncc1	mol24755	CNNC(=O)c1ccncc1
4.04	AttenGpKa training set	1	0	C[NH2+]NC(=O)c1ccncc1,CNNC(=O)c1cc[nH+]cc1	CNNC(=O)c1ccncc1	mol24755	CNNC(=O)c1ccncc1
2.46	AttenGpKa training set	2	1	C[NH2+]NC(=O)c1cc[nH+]cc1	C[NH2+]NC(=O)c1ccncc1,CNNC(=O)c1cc[nH+]cc1	mol24755	CNNC(=O)c1ccncc1
4.245	AttenGpKa training set	1	0	Cc1ccc([N+](C)(C)O)cc1	Cc1ccc([N+](C)(C)[O-])cc1	mol14251	Cc1ccc([N+](C)(C)O)cc1
4.61	AttenGpKa training set	1	0	Cc1ccccc1[N+](C)(C)O	Cc1ccccc1[N+](C)(C)[O-]	mol14252	Cc1ccccc1[N+](C)(C)O
4.26	AttenGpKa training set	1	0	Cc1cccc([N+](C)(C)O)c1	Cc1cccc([N+](C)(C)[O-])c1	mol24756	Cc1cccc([N+](C)(C)O)c1
4.76	AttenGpKa training set	1	0	C[N+](C)(O)Cc1ccccc1	C[N+](C)([O-])Cc1ccccc1	mol24757	C[N+](C)(O)Cc1ccccc1
4.13	AttenGpKa training set	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
3.45	AttenGpKa training set	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	AttenGpKa training set	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
2.92	AttenGpKa training set	1	0	[NH3+]NC(=O)Oc1ccccc1	NNC(=O)Oc1ccccc1	mol24758	NNC(=O)Oc1ccccc1
6.8	AttenGpKa training set	1	0	N[NH2+]CCOc1ccccc1,[NH3+]NCCOc1ccccc1	NNCCOc1ccccc1	mol8880	NNCCOc1ccccc1
5.14	AttenGpKa training set	1	0	CCOc1cccc([NH2+]N)c1,CCOc1cccc(N[NH3+])c1	CCOc1cccc(NN)c1	mol8850	CCOc1cccc(NN)c1
5.59	AttenGpKa training set	1	0	CCOc1ccc(N[NH3+])cc1,CCOc1ccc([NH2+]N)cc1	CCOc1ccc(NN)cc1	mol8851	CCOc1ccc(NN)cc1
5.36	AttenGpKa training set	1	0	CCOc1ccccc1[NH2+]N,CCOc1ccccc1N[NH3+]	CCOc1ccccc1NN	mol24759	CCOc1ccccc1NN
4.39	AttenGpKa training set	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
3.5	AttenGpKa training set	1	0	N[NH2+]c1ccccc1[N+](=O)[O-],[NH3+]Nc1ccccc1[N+](=O)[O-]	NNc1ccccc1[N+](=O)[O-]	mol8874	NNc1ccccc1[N+](=O)[O-]
-7.7	AttenGpKa training set	2	1	[NH3+][NH2+]c1ccccc1[N+](=O)[O-]	N[NH2+]c1ccccc1[N+](=O)[O-],[NH3+]Nc1ccccc1[N+](=O)[O-]	mol8874	NNc1ccccc1[N+](=O)[O-]
-9.2	AttenGpKa training set	2	1	[NH3+][NH2+]c1ccc([N+](=O)[O-])cc1	N[NH2+]c1ccc([N+](=O)[O-])cc1,[NH3+]Nc1ccc([N+](=O)[O-])cc1	mol8876	NNc1ccc([N+](=O)[O-])cc1
3.82	AttenGpKa training set	1	0	N[NH2+]c1ccc([N+](=O)[O-])cc1,[NH3+]Nc1ccc([N+](=O)[O-])cc1	NNc1ccc([N+](=O)[O-])cc1	mol8876	NNc1ccc([N+](=O)[O-])cc1
1.44	AttenGpKa training set	1	0	NC(=O)N/[NH+]=C/c1ccco1	NC(=O)N/N=C/c1ccco1	mol8794	NC(=O)N/N=C/c1ccco1
0.65	AttenGpKa training set	1	0	O=[N+]([O-])c1ccc([NH2+]O)cc1	O=[N+]([O-])c1ccc(NO)cc1	mol14184	O=[N+]([O-])c1ccc(NO)cc1
12.04	AttenGpKa training set	0	-1	NNC(=O)c1ccccc1F	N[N-]C(=O)c1ccccc1F	mol24760	NNC(=O)c1ccccc1F
2.85	AttenGpKa training set	1	0	[NH3+]NC(=O)c1ccccc1F	NNC(=O)c1ccccc1F	mol24760	NNC(=O)c1ccccc1F
12.16	AttenGpKa training set	0	-1	NNC(=O)c1cccc(F)c1	N[N-]C(=O)c1cccc(F)c1	mol24761	NNC(=O)c1cccc(F)c1
2.92	AttenGpKa training set	1	0	[NH3+]NC(=O)c1cccc(F)c1	NNC(=O)c1cccc(F)c1	mol24761	NNC(=O)c1cccc(F)c1
12.35	AttenGpKa training set	0	-1	NNC(=O)c1ccc(F)cc1	N[N-]C(=O)c1ccc(F)cc1	mol24762	NNC(=O)c1ccc(F)cc1
3.03	AttenGpKa training set	1	0	[NH3+]NC(=O)c1ccc(F)cc1	NNC(=O)c1ccc(F)cc1	mol24762	NNC(=O)c1ccc(F)cc1
4.09	AttenGpKa training set	1	0	C[N+](C)(O)c1ccc(F)cc1	C[N+](C)([O-])c1ccc(F)cc1	mol24763	C[N+](C)(O)c1ccc(F)cc1
3.95	AttenGpKa training set	1	0	C[N+](C)(O)c1cccc(F)c1	C[N+](C)([O-])c1cccc(F)c1	mol24764	C[N+](C)(O)c1cccc(F)c1
7.9	AttenGpKa training set	1	0	C[C@H](CC1CCCCC1)[NH2+]N,C[C@H](CC1CCCCC1)N[NH3+]	C[C@H](CC1CCCCC1)NN	mol24765	CC(CC1CCCCC1)NN
1.26	AttenGpKa training set	1	0	Cc1ccc(Cl)cc1[NH2+]O	Cc1ccc(Cl)cc1NO	mol24766	Cc1ccc(Cl)cc1NO
1.25	AttenGpKa training set	1	0	Cc1c(Cl)cccc1[NH2+]O	Cc1c(Cl)cccc1NO	mol24767	Cc1c(Cl)cccc1NO
5.4	AttenGpKa training set	1	0	C[N@@+]1(O)[C@@H]2CC[C@H]1C[C@H](O)C2	C[N@@+]1([O-])[C@@H]2CC[C@H]1C[C@H](O)C2	mol24768	C[N+]1(O)C2CCC1CC(O)C2
9.33	AttenGpKa training set	0	-1	ONc1cccc2ccccc12	[O-]Nc1cccc2ccccc12	mol24770	ONc1cccc2ccccc12
1.37	AttenGpKa training set	1	0	O[NH2+]c1cccc2ccccc12	ONc1cccc2ccccc12	mol24770	ONc1cccc2ccccc12
5.59	AttenGpKa training set	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
6.71	AttenGpKa training set	1	0	O[NH2+]c1ccnc2ccccc12,ONc1cc[nH+]c2ccccc12	[O-]Nc1cc[nH+]c2ccccc12,ONc1ccnc2ccccc12	mol12786	ONc1ccnc2ccccc12
7.0	AttenGpKa training set	0	-1	O=c1[nH][nH]c(=O)c2ccccc12	O=c1[n-][nH]c(=O)c2ccccc12	mol24771	O=c1[nH][nH]c(=O)c2ccccc12
0.96	AttenGpKa training set	1	0	NC(=O)N/[NH+]=C/c1ccccc1	NC(=O)N/N=C/c1ccccc1	mol8792	NC(=O)N/N=C/c1ccccc1
4.94	AttenGpKa training set	1	0	COc1ccc(/C(C)=[NH+]/N)cc1,COc1ccc(/C(C)=N/[NH3+])cc1	COc1ccc(/C(C)=N/N)cc1	mol24775	COc1ccc(/C(C)=N/N)cc1
7.2	AttenGpKa training set	1	0	Cc1ccccc1C[C@@H](C)[NH2+]N,Cc1ccccc1C[C@@H](C)N[NH3+]	Cc1ccccc1C[C@@H](C)NN	mol24778	Cc1ccccc1CC(C)NN
4.43	AttenGpKa training set	1	0	CC[N+](O)(CC)c1ccccc1	CC[N+]([O-])(CC)c1ccccc1	mol12686	CC[N+](O)(CC)c1ccccc1
12.23	AttenGpKa training set	0	-1	NNC(=O)COc1ccccc1	NNC(=O)[CH-]Oc1ccccc1,N[N-]C(=O)COc1ccccc1	mol10655	NNC(=O)COc1ccccc1
2.65	AttenGpKa training set	1	0	[NH3+]NC(=O)COc1ccccc1	NNC(=O)COc1ccccc1	mol10655	NNC(=O)COc1ccccc1
12.83	AttenGpKa training set	0	-1	COc1ccc(C(=O)NN)cc1	COc1ccc(C(=O)[N-]N)cc1	mol10656	COc1ccc(C(=O)NN)cc1
3.25	AttenGpKa training set	1	0	COc1ccc(C(=O)N[NH3+])cc1	COc1ccc(C(=O)NN)cc1	mol10656	COc1ccc(C(=O)NN)cc1
4.16	AttenGpKa training set	1	0	COc1cccc([N+](C)(C)O)c1	COc1cccc([N+](C)(C)[O-])c1	mol24779	COc1cccc([N+](C)(C)O)c1
4.39	AttenGpKa training set	1	0	COc1ccc([N+](C)(C)O)cc1	COc1ccc([N+](C)(C)[O-])cc1	mol24780	COc1ccc([N+](C)(C)O)cc1
7.09	AttenGpKa training set	2	1	C1CC[NH+]([NH+]2CCCCC2)CC1	C1CCN([NH+]2CCCCC2)CC1	mol12773	C1CCN(N2CCCCC2)CC1
11.79	AttenGpKa training set	0	-1	NNC(=O)c1ccccc1Cl	N[N-]C(=O)c1ccccc1Cl	mol24781	NNC(=O)c1ccccc1Cl
2.56	AttenGpKa training set	1	0	[NH3+]NC(=O)c1ccccc1Cl	NNC(=O)c1ccccc1Cl	mol24781	NNC(=O)c1ccccc1Cl
11.96	AttenGpKa training set	0	-1	NNC(=O)c1cccc(Cl)c1	N[N-]C(=O)c1cccc(Cl)c1	mol10325	NNC(=O)c1cccc(Cl)c1
2.82	AttenGpKa training set	1	0	[NH3+]NC(=O)c1cccc(Cl)c1	NNC(=O)c1cccc(Cl)c1	mol10325	NNC(=O)c1cccc(Cl)c1
12.12	AttenGpKa training set	0	-1	NNC(=O)c1ccc(Cl)cc1	N[N-]C(=O)c1ccc(Cl)cc1	mol10326	NNC(=O)c1ccc(Cl)cc1
3.0	AttenGpKa training set	1	0	[NH3+]NC(=O)c1ccc(Cl)cc1	NNC(=O)c1ccc(Cl)cc1	mol10326	NNC(=O)c1ccc(Cl)cc1
6.525	AttenGpKa training set	0	-1	N#CC(C#N)=NNc1ccccc1	N#CC(C#N)=N[N-]c1ccccc1	mol13864	N#CC(C#N)=NNc1ccccc1
3.89	AttenGpKa training set	1	0	C[N+](C)(O)c1cccc(Cl)c1	C[N+](C)([O-])c1cccc(Cl)c1	mol24782	C[N+](C)(O)c1cccc(Cl)c1
4.02	AttenGpKa training set	1	0	C[N+](C)(O)c1ccc(Cl)cc1	C[N+](C)([O-])c1ccc(Cl)cc1	mol24783	C[N+](C)(O)c1ccc(Cl)cc1
10.6	AttenGpKa training set	0	-1	NNS(=O)(=O)c1ccccc1	N[N-]S(=O)(=O)c1ccccc1	mol24784	NNS(=O)(=O)c1ccccc1
1.44	AttenGpKa training set	1	0	[NH3+]NS(=O)(=O)c1ccccc1,N[NH2+]S(=O)(=O)c1ccccc1	NNS(=O)(=O)c1ccccc1	mol24784	NNS(=O)(=O)c1ccccc1
7.16	AttenGpKa training set	1	0	CCCCN(C)[NH+](C)CCCC	CCCCN(C)N(C)CCCC	mol12868	CCCCN(C)N(C)CCCC
4.95	AttenGpKa training set	1	0	CCCCCCCC[N+](C)(C)O	CCCCCCCC[N+](C)(C)[O-]	mol24785	CCCCCCCC[N+](C)(C)O
14.7	AttenGpKa training set	-1	-2	Nc1cccc2c(=O)[n-][nH]c(=O)c12,Nc1cccc2c(=O)[nH][n-]c(=O)c12	Nc1cccc2c(=O)[n-][n-]c(=O)c12	mol24789	Nc1cccc2c(=O)[nH][nH]c(=O)c12
6.468	AttenGpKa training set	0	-1	Nc1cccc2c(=O)[nH][nH]c(=O)c12	Nc1cccc2c(=O)[n-][nH]c(=O)c12,Nc1cccc2c(=O)[nH][n-]c(=O)c12	mol24789	Nc1cccc2c(=O)[nH][nH]c(=O)c12
2.07	AttenGpKa training set	1	0	[NH3+]c1cccc2c(=O)[nH][nH]c(=O)c12	Nc1cccc2c(=O)[nH][nH]c(=O)c12	mol24789	Nc1cccc2c(=O)[nH][nH]c(=O)c12
7.92	AttenGpKa training set	0	-1	NNC(=O)C(F)(F)C(F)(F)F	N[N-]C(=O)C(F)(F)C(F)(F)F	mol14061	NNC(=O)C(F)(F)C(F)(F)F
3.23	AttenGpKa training set	1	0	CN(C)c1ccc(C(=O)N[NH3+])cc1,C[NH+](C)c1ccc(C(=O)NN)cc1	CN(C)c1ccc(C(=O)NN)cc1	mol11076	CN(C)c1ccc(C(=O)NN)cc1
13.05	AttenGpKa training set	0	-1	CN(C)c1ccc(C(=O)NN)cc1	CN(C)c1ccc(C(=O)[N-]N)cc1	mol11076	CN(C)c1ccc(C(=O)NN)cc1
3.34	AttenGpKa training set	1	0	CN(C)c1ccc(C(=O)N[NH3+])cc1,C[NH+](C)c1ccc(C(=O)NN)cc1	CN(C)c1ccc(C(=O)NN)cc1	mol11076	CN(C)c1ccc(C(=O)NN)cc1
2.02	AttenGpKa training set	2	1	C[NH+](C)c1ccc(C(=O)N[NH3+])cc1	CN(C)c1ccc(C(=O)N[NH3+])cc1,C[NH+](C)c1ccc(C(=O)NN)cc1	mol11076	CN(C)c1ccc(C(=O)NN)cc1
4.64	AttenGpKa training set	1	0	CC[N+](O)(CC)c1cccc(C)c1	CC[N+]([O-])(CC)c1cccc(C)c1	mol24794	CC[N+](O)(CC)c1cccc(C)c1
4.67	AttenGpKa training set	1	0	CC[N+](O)(CC)c1ccc(C)cc1	CC[N+]([O-])(CC)c1ccc(C)cc1	mol24795	CC[N+](O)(CC)c1ccc(C)cc1
4.81	AttenGpKa training set	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
4.65	AttenGpKa training set	1	0	CCOC(=O)c1ccc([NH2+]N)cc1,CCOC(=O)c1ccc(N[NH3+])cc1	CCOC(=O)c1ccc(NN)cc1	mol8845	CCOC(=O)c1ccc(NN)cc1
4.66	AttenGpKa training set	1	0	CCOC(=O)c1ccccc1N[NH3+],CCOC(=O)c1ccccc1[NH2+]N	CCOC(=O)c1ccccc1NN	mol24796	CCOC(=O)c1ccccc1NN
7.29	AttenGpKa training set	1	0	COc1ccc(C[C@@H](C)N[NH3+])cc1,COc1ccc(C[C@@H](C)[NH2+]N)cc1	COc1ccc(C[C@@H](C)NN)cc1	mol24797	COc1ccc(CC(C)NN)cc1
11.28	AttenGpKa training set	0	-1	NNC(=O)c1ccc([N+](=O)[O-])cc1	N[N-]C(=O)c1ccc([N+](=O)[O-])cc1	mol10157	NNC(=O)c1ccc([N+](=O)[O-])cc1
2.69	AttenGpKa training set	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
11.36	AttenGpKa training set	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
2.73	AttenGpKa training set	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
11.34	AttenGpKa training set	0	-1	NNC(=O)c1ccccc1[N+](=O)[O-]	N[N-]C(=O)c1ccccc1[N+](=O)[O-]	mol10155	NNC(=O)c1ccccc1[N+](=O)[O-]
2.48	AttenGpKa training set	1	0	[NH3+]NC(=O)c1ccccc1[N+](=O)[O-]	NNC(=O)c1ccccc1[N+](=O)[O-]	mol10155	NNC(=O)c1ccccc1[N+](=O)[O-]
3.47	AttenGpKa training set	1	0	C[N+](C)(O)c1cccc([N+](=O)[O-])c1	C[N+](C)([O-])c1cccc([N+](=O)[O-])c1	mol24798	C[N+](C)(O)c1cccc([N+](=O)[O-])c1
5.6	AttenGpKa training set	0	-1	CC(=O)CCn1[nH]c(=O)ccc1=O	CC(=O)CCn1[n-]c(=O)ccc1=O	mol24799	CC(=O)CCn1[nH]c(=O)ccc1=O
3.5	AttenGpKa training set	1	0	C[N+](C)(O)c1ccc([N+](=O)[O-])cc1	C[N+](C)([O-])c1ccc([N+](=O)[O-])cc1	mol24800	C[N+](C)(O)c1ccc([N+](=O)[O-])cc1
-2.48	AttenGpKa training set	2	1	c1ccc(/[NH+]=[NH+]/c2ccccc2)cc1	c1ccc(/N=[NH+]/c2ccccc2)cc1	mol3386	c1ccc(/N=N/c2ccccc2)cc1
8.5	AttenGpKa training set	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
8.0	AttenGpKa training set	0	-1	CC(=O)CCN1NC(=O)CCC1=O	CC(=O)CCN1[N-]C(=O)CCC1=O,CC(=O)[CH-]CN1NC(=O)CCC1=O,[CH2-]C(=O)CCN1NC(=O)CCC1=O	mol24801	CC(=O)CCN1NC(=O)CCC1=O
4.54	AttenGpKa training set	1	0	N[NH2+]c1ccccc1Br,[NH3+]Nc1ccccc1Br	NNc1ccccc1Br	mol24803	NNc1ccccc1Br
4.84	AttenGpKa training set	1	0	[NH3+]Nc1cccc(Br)c1,N[NH2+]c1cccc(Br)c1	NNc1cccc(Br)c1	mol8812	NNc1cccc(Br)c1
10.71	AttenGpKa training set	0	-1	Cc1ccc(S(=O)(=O)NN)cc1	Cc1ccc(S(=O)(=O)[N-]N)cc1	mol24804	Cc1ccc(S(=O)(=O)NN)cc1
6.8	AttenGpKa training set	1	0	CC(=[NH2+])/C(C#N)=N/Nc1ccccc1,CC(=N)/C(C#N)=N/[NH2+]c1ccccc1,CC(=N)/C(C#N)=[NH+]/Nc1ccccc1,[H]/N=C(C)/C(C#N)=N/[NH2+]c1ccccc1,[H]/N=C(C)/C(C#N)=[NH+]/Nc1ccccc1	CC(=N)/C(C#N)=N/Nc1ccccc1,[H]/N=C(C)/C(C#N)=N/Nc1ccccc1	mol24805	CC(=N)/C(C#N)=N/Nc1ccccc1
1.02	AttenGpKa training set	1	0	O[NH2+]c1cccc(Br)c1	ONc1cccc(Br)c1	mol24806	ONc1cccc(Br)c1
4.9	AttenGpKa training set	1	0	C[N+](C)(O)c1cccc2ccccc12	C[N+](C)([O-])c1cccc2ccccc12	mol24808	C[N+](C)(O)c1cccc2ccccc12
4.5	AttenGpKa training set	1	0	C[N+](C)(O)c1ccc2ccccc2c1	C[N+](C)([O-])c1ccc2ccccc2c1	mol24809	C[N+](C)(O)c1ccc2ccccc2c1
2.43	AttenGpKa training set	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	AttenGpKa training set	0	-1	N[NH2+]c1ccc(S(=O)(=O)[O-])cc1,NNc1ccc(S(=O)(=O)O)cc1,[NH3+]Nc1ccc(S(=O)(=O)[O-])cc1	NNc1ccc(S(=O)(=O)[O-])cc1	mol8884	NNc1ccc(S(=O)(=O)O)cc1
2.33	AttenGpKa training set	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
3.91	AttenGpKa training set	0	-1	O=NN(O)c1cccc2ccccc12	O=NN([O-])c1cccc2ccccc12	mol24810	O=NN(O)c1cccc2ccccc12
1.21	AttenGpKa training set	1	0	Cc1cc(=[OH+])n(-c2ccccc2)n1C	Cc1cc(=O)n(-c2ccccc2)n1C	mol4008	Cc1cc(=O)n(-c2ccccc2)n1C
4.88	AttenGpKa training set	1	0	N[NH2+][C@H](c1ccccc1)C(F)(F)F,[NH3+]N[C@H](c1ccccc1)C(F)(F)F	NN[C@H](c1ccccc1)C(F)(F)F	mol24811	NNC(c1ccccc1)C(F)(F)F
7.21	AttenGpKa training set	1	0	C[C@@H](Cc1ccc2c(c1)OCO2)[NH2+]N,C[C@@H](Cc1ccc2c(c1)OCO2)N[NH3+]	C[C@@H](Cc1ccc2c(c1)OCO2)NN	mol24817	CC(Cc1ccc2c(c1)OCO2)NN
9.01	AttenGpKa training set	-1	-2	NC(=S)N/N=C/c1ccccc1[O-],NC(=S)[N-]/N=C/c1ccccc1O	NC(=S)[N-]/N=C/c1ccccc1[O-]	mol24818	NC(=S)N/N=C/c1ccccc1O
3.27	AttenGpKa training set	1	0	NC(=S)N/[NH+]=C/c1ccccc1O	NC(=S)N/[NH+]=C/c1ccccc1[O-],NC(=S)N/N=C/c1ccccc1O	mol24818	NC(=S)N/N=C/c1ccccc1O
4.46	AttenGpKa training set	1	0	CC[N+](O)(CC)c1cccc(OC)c1	CC[N+]([O-])(CC)c1cccc(OC)c1	mol24819	CC[N+](O)(CC)c1cccc(OC)c1
4.66	AttenGpKa training set	1	0	CC[N+](O)(CC)c1ccc(OC)cc1	CC[N+]([O-])(CC)c1ccc(OC)cc1	mol24820	CC[N+](O)(CC)c1ccc(OC)cc1
7.9	AttenGpKa training set	0	-1	CC(C)(C)/C=N/NC(=O)C(F)(F)F	CC(C)(C)/C=N/[N-]C(=O)C(F)(F)F	mol24822	CC(C)(C)/C=N/NC(=O)C(F)(F)F
3.85	AttenGpKa training set	1	0	[NH3+]N=C(c1ccccc1)c1ccccc1,N[NH+]=C(c1ccccc1)c1ccccc1	NN=C(c1ccccc1)c1ccccc1	mol24823	NN=C(c1ccccc1)c1ccccc1
4.28	AttenGpKa training set	1	0	CC[N+](O)(CC)c1ccc(Cl)cc1	CC[N+]([O-])(CC)c1ccc(Cl)cc1	mol24825	CC[N+](O)(CC)c1ccc(Cl)cc1
4.21	AttenGpKa training set	1	0	CC[N+](O)(CC)c1cccc(Cl)c1	CC[N+]([O-])(CC)c1cccc(Cl)c1	mol24826	CC[N+](O)(CC)c1cccc(Cl)c1
12.19	AttenGpKa training set	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
2.81	AttenGpKa training set	1	0	[NH3+]NC(=O)COc1ccc(Cl)cc1	NNC(=O)COc1ccc(Cl)cc1	mol10782	NNC(=O)COc1ccc(Cl)cc1
3.24	AttenGpKa training set	1	0	CCCCCCC(=O)N[NH+](CC)CC	CCCCCCC(=O)NN(CC)CC	mol24831	CCCCCCC(=O)NN(CC)CC
14.57	AttenGpKa training set	0	-1	CCCCCCC(=O)NN(CC)CC	CCCCCCC(=O)[N-]N(CC)CC	mol24831	CCCCCCC(=O)NN(CC)CC
5.36	AttenGpKa training set	1	0	CCCC[N+](O)(CCCC)CCCC	CCCC[N+]([O-])(CCCC)CCCC	mol24832	CCCC[N+](O)(CCCC)CCCC
3.8	AttenGpKa training set	1	0	[NH3+]/N=C(\c1ccccc1)c1cccs1,N/[NH+]=C(\c1ccccc1)c1cccs1	N/N=C(\c1ccccc1)c1cccs1	mol24833	N/N=C(\c1ccccc1)c1cccs1
6.0	AttenGpKa training set	0	-1	N#CC(C#N)=NNc1cccc(Cl)c1	N#CC(C#N)=N[N-]c1cccc(Cl)c1	mol13221	N#CC(C#N)=NNc1cccc(Cl)c1
2.71	AttenGpKa training set	1	0	[NH3+]NC(=O)c1ccc(C(F)(F)F)cc1	NNC(=O)c1ccc(C(F)(F)F)cc1	mol24834	NNC(=O)c1ccc(C(F)(F)F)cc1
12.38	AttenGpKa training set	0	-1	CCOC(=O)c1ccc(C(=O)NN)cc1	CCOC(=O)c1ccc(C(=O)[N-]N)cc1	mol11375	CCOC(=O)c1ccc(C(=O)NN)cc1
2.89	AttenGpKa training set	1	0	CCOC(=O)c1ccc(C(=O)N[NH3+])cc1	CCOC(=O)c1ccc(C(=O)NN)cc1	mol11375	CCOC(=O)c1ccc(C(=O)NN)cc1
10.4	AttenGpKa training set	-1	-2	Nc1cccc2c1[C@@](O)(O[O-])N=NC2=O	Nc1cccc2c1[C@@]([O-])(O[O-])N=NC2=O	mol24839	Nc1cccc2c1C(O)(OO)N=NC2=O
10.1	AttenGpKa training set	-1	-2	Nc1ccc2c(c1)[C@@](O)(O[O-])N=NC2=O	Nc1ccc2c(c1)[C@@]([O-])(O[O-])N=NC2=O	mol24840	Nc1ccc2c(c1)C(O)(OO)N=NC2=O
3.8	AttenGpKa training set	1	0	CC[N+](O)(CC)c1ccc([N+](=O)[O-])cc1	CC[N+]([O-])(CC)c1ccc([N+](=O)[O-])cc1	mol24842	CC[N+](O)(CC)c1ccc([N+](=O)[O-])cc1
3.79	AttenGpKa training set	1	0	CC[N+](O)(CC)c1cccc([N+](=O)[O-])c1	CC[N+]([O-])(CC)c1cccc([N+](=O)[O-])c1	mol24843	CC[N+](O)(CC)c1cccc([N+](=O)[O-])c1
11.9	AttenGpKa training set	0	-1	NNC(=O)c1ccccc1Br	N[N-]C(=O)c1ccccc1Br	mol24845	NNC(=O)c1ccccc1Br
2.71	AttenGpKa training set	1	0	[NH3+]NC(=O)c1ccccc1Br	NNC(=O)c1ccccc1Br	mol24845	NNC(=O)c1ccccc1Br
12.15	AttenGpKa training set	0	-1	NNC(=O)c1ccc(Br)cc1	N[N-]C(=O)c1ccc(Br)cc1	mol24846	NNC(=O)c1ccc(Br)cc1
3.0	AttenGpKa training set	1	0	[NH3+]NC(=O)c1ccc(Br)cc1	NNC(=O)c1ccc(Br)cc1	mol24846	NNC(=O)c1ccc(Br)cc1
12.03	AttenGpKa training set	0	-1	NNC(=O)c1cccc(Br)c1	N[N-]C(=O)c1cccc(Br)c1	mol24847	NNC(=O)c1cccc(Br)c1
2.85	AttenGpKa training set	1	0	[NH3+]NC(=O)c1cccc(Br)c1	NNC(=O)c1cccc(Br)c1	mol24847	NNC(=O)c1cccc(Br)c1
3.97	AttenGpKa training set	0	-1	O=NN(O)c1ccc(-c2ccccc2)cc1	O=NN([O-])c1ccc(-c2ccccc2)cc1	mol24848	O=NN(O)c1ccc(-c2ccccc2)cc1
3.97	AttenGpKa training set	1	0	C[N+](C)(O)c1ccc(Br)cc1	C[N+](C)([O-])c1ccc(Br)cc1	mol24849	C[N+](C)(O)c1ccc(Br)cc1
3.86	AttenGpKa training set	1	0	C[N+](C)(O)c1cccc(Br)c1	C[N+](C)([O-])c1cccc(Br)c1	mol24850	C[N+](C)(O)c1cccc(Br)c1
9.78	AttenGpKa training set	0	-1	NNS(=O)(=O)c1cccc([N+](=O)[O-])c1	N[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1	mol24852	NNS(=O)(=O)c1cccc([N+](=O)[O-])c1
13.0	AttenGpKa training set	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
2.98	AttenGpKa training set	1	0	[NH3+]NC(=O)C(c1ccccc1)c1ccccc1	NNC(=O)C(c1ccccc1)c1ccccc1	mol11972	NNC(=O)C(c1ccccc1)c1ccccc1
1.64	AttenGpKa training set	2	1	CN(C)c1ccc(/[NH+]=[NH+]/c2ccccn2)cc1,CN(C)c1ccc(/N=[NH+]/c2cccc[nH+]2)cc1,C[NH+](C)c1ccc(/[NH+]=N/c2ccccn2)cc1,CN(C)c1ccc(/[NH+]=N/c2cccc[nH+]2)cc1,C[NH+](C)c1ccc(/N=[NH+]/c2ccccn2)cc1,C[NH+](C)c1ccc(/N=N/c2cccc[nH+]2)cc1	C[NH+](C)c1ccc(/N=N/c2ccccn2)cc1,CN(C)c1ccc(/N=N/c2cccc[nH+]2)cc1,CN(C)c1ccc(/N=[NH+]/c2ccccn2)cc1	mol15143	CN(C)c1ccc(/N=N/c2ccccn2)cc1
4.5	AttenGpKa training set	1	0	C[NH+](C)c1ccc(/N=N/c2ccccn2)cc1,CN(C)c1ccc(/N=N/c2cccc[nH+]2)cc1,CN(C)c1ccc(/N=[NH+]/c2ccccn2)cc1	CN(C)c1ccc(/N=N/c2ccccn2)cc1	mol15143	CN(C)c1ccc(/N=N/c2ccccn2)cc1
3.4	AttenGpKa training set	1	0	CN(C)c1ccc(/N=N/c2cc[nH+]cc2)cc1,C[NH+](C)c1ccc(/N=N/c2ccncc2)cc1,CN(C)c1ccc(/N=[NH+]/c2ccncc2)cc1	CN(C)c1ccc(/N=N/c2ccncc2)cc1	mol15141	CN(C)c1ccc(/N=N/c2ccncc2)cc1
5.8	AttenGpKa training set	1	0	CN(C)c1ccc(/N=N/c2cc[nH+]cc2)cc1,C[NH+](C)c1ccc(/N=N/c2ccncc2)cc1,CN(C)c1ccc(/N=[NH+]/c2ccncc2)cc1	CN(C)c1ccc(/N=N/c2ccncc2)cc1	mol15141	CN(C)c1ccc(/N=N/c2ccncc2)cc1
8.02	AttenGpKa training set	0	-1	NNC(=O)C(F)(F)C(F)(F)C(F)(F)F	N[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F	mol13330	NNC(=O)C(F)(F)C(F)(F)C(F)(F)F
3.53	AttenGpKa training set	1	0	N/[NH+]=C(/c1ccccc1)c1ccc(Cl)cc1,[NH3+]/N=C(/c1ccccc1)c1ccc(Cl)cc1	N/N=C(/c1ccccc1)c1ccc(Cl)cc1	mol24860	N/N=C(/c1ccccc1)c1ccc(Cl)cc1
6.9	AttenGpKa training set	0	-1	CC(=O)CCn1[nH]c(=O)c2ccccc2c1=O	CC(=O)CCn1[n-]c(=O)c2ccccc2c1=O	mol24861	CC(=O)CCn1[nH]c(=O)c2ccccc2c1=O
5.9	AttenGpKa training set	0	-1	C[C@@H](O)CCn1nc(O)c2ccccc2c1=O	C[C@@H](O)CCn1nc([O-])c2ccccc2c1=O	mol24864	CC(O)CCn1nc(O)c2ccccc2c1=O
0.45	AttenGpKa training set	1	0	O[NH2+]c1ccccc1I	ONc1ccccc1I	mol24865	ONc1ccccc1I
10.5	AttenGpKa training set	-1	-2	CN(C)c1ccc2c(c1)[C@@](O)(O[O-])N=NC2=O	CN(C)c1ccc2c(c1)[C@@]([O-])(O[O-])N=NC2=O	mol24867	CN(C)c1ccc2c(c1)C(O)(OO)N=NC2=O
7.15	AttenGpKa training set	1	0	COc1cc(C[C@@H](C)N[NH3+])cc(OC)c1OC,COc1cc(C[C@@H](C)[NH2+]N)cc(OC)c1OC	COc1cc(C[C@@H](C)NN)cc(OC)c1OC	mol24871	COc1cc(CC(C)NN)cc(OC)c1OC
-1.81	AttenGpKa training set	2	1	C[NH+](C)c1ccc(/N=[NH+]/c2ccc(O)cc2)cc1,CN(C)c1ccc(/[NH+]=[NH+]/c2ccc(O)cc2)cc1,C[NH+](C)c1ccc(/[NH+]=N/c2ccc(O)cc2)cc1,C[NH+](C)c1ccc(/[NH+]=[NH+]/c2ccc([O-])cc2)cc1	CN(C)c1ccc(/[NH+]=[NH+]/c2ccc([O-])cc2)cc1,C[NH+](C)c1ccc(/N=N/c2ccc(O)cc2)cc1,CN(C)c1ccc(/N=[NH+]/c2ccc(O)cc2)cc1,C[NH+](C)c1ccc(/N=[NH+]/c2ccc([O-])cc2)cc1,CN(C)c1ccc(/[NH+]=N/c2ccc(O)cc2)cc1,C[NH+](C)c1ccc(/[NH+]=N/c2ccc([O-])cc2)cc1	mol3399	CN(C)c1ccc(/N=N/c2ccc(O)cc2)cc1
3.4	AttenGpKa training set	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	AttenGpKa training set	0	-1	C[NH+](C)c1ccc(/N=N/c2ccc([O-])cc2)cc1,CN(C)c1ccc(/N=N/c2ccc(O)cc2)cc1,CN(C)c1ccc(/[NH+]=N/c2ccc([O-])cc2)cc1,CN(C)c1ccc(/N=[NH+]/c2ccc([O-])cc2)cc1	CN(C)c1ccc(/N=N/c2ccc([O-])cc2)cc1	mol3399	CN(C)c1ccc(/N=N/c2ccc(O)cc2)cc1
-1.64	AttenGpKa training set	2	1	O=C(O)c1ccc(/[NH+]=[NH+]/c2ccc(O)cc2)cc1	O=C(O)c1ccc(/[NH+]=N/c2ccc(O)cc2)cc1,O=C(O)c1ccc(/[NH+]=[NH+]/c2ccc([O-])cc2)cc1,O=C([O-])c1ccc(/[NH+]=[NH+]/c2ccc(O)cc2)cc1,O=C(O)c1ccc(/N=[NH+]/c2ccc(O)cc2)cc1	mol3394	O=C(O)c1ccc(/N=N/c2ccc(O)cc2)cc1
7.9	AttenGpKa training set	-1	-2	O=C(O)c1ccc(/N=N/c2ccc([O-])cc2)cc1,O=C([O-])c1ccc(/[NH+]=N/c2ccc([O-])cc2)cc1,O=C([O-])c1ccc(/N=N/c2ccc(O)cc2)cc1,O=C([O-])c1ccc(/N=[NH+]/c2ccc([O-])cc2)cc1	O=C([O-])c1ccc(/N=N/c2ccc([O-])cc2)cc1	mol3394	O=C(O)c1ccc(/N=N/c2ccc(O)cc2)cc1
-1.26	AttenGpKa training set	2	1	O=C(O)c1ccccc1/[NH+]=[NH+]/c1ccc(O)cc1	O=C(O)c1ccccc1/[NH+]=N/c1ccc(O)cc1,O=C(O)c1ccccc1/N=[NH+]/c1ccc(O)cc1,O=C(O)c1ccccc1/[NH+]=[NH+]/c1ccc([O-])cc1,O=C([O-])c1ccccc1/[NH+]=[NH+]/c1ccc(O)cc1	mol3393	O=C(O)c1ccccc1/N=N/c1ccc(O)cc1
8.2	AttenGpKa training set	-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
4.27	AttenGpKa training set	1	0	CC[N+](O)(CC)c1ccc(Br)cc1	CC[N+]([O-])(CC)c1ccc(Br)cc1	mol24873	CC[N+](O)(CC)c1ccc(Br)cc1
4.14	AttenGpKa training set	1	0	CC[N+](O)(CC)c1cccc(Br)c1	CC[N+]([O-])(CC)c1cccc(Br)c1	mol24874	CC[N+](O)(CC)c1cccc(Br)c1
5.34	AttenGpKa training set	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
10.36	AttenGpKa training set	0	-1	NNS(=O)(=O)c1ccc(Br)cc1	N[N-]S(=O)(=O)c1ccc(Br)cc1	mol24882	NNS(=O)(=O)c1ccc(Br)cc1
4.49	AttenGpKa training set	1	0	CC[N+](O)(CC)CC(=O)Nc1c(C)cccc1C	CC[N+]([O-])(CC)CC(=O)Nc1c(C)cccc1C	mol24884	CC[N+](O)(CC)CC(=O)Nc1c(C)cccc1C
5.8	AttenGpKa training set	0	-1	ONC(C(F)(F)F)(C(F)(F)F)C(F)(F)F	[O-]NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F	mol9259	ONC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
5.8	AttenGpKa training set	0	-1	N#CC(C#N)=NNc1ccc(OC(F)(F)F)cc1	N#CC(C#N)=N[N-]c1ccc(OC(F)(F)F)cc1	mol14860	N#CC(C#N)=NNc1ccc(OC(F)(F)F)cc1
3.42	AttenGpKa training set	0	-1	Cc1c(C(=O)O)nn(-c2ccccc2)c(=O)c1C#N,Cc1c(C(=O)[O-])[nH+]n(-c2ccccc2)c(=O)c1C#N	Cc1c(C(=O)[O-])nn(-c2ccccc2)c(=O)c1C#N	mol24885	Cc1c(C(=O)O)nn(-c2ccccc2)c(=O)c1C#N
4.5	AttenGpKa training set	1	0	S=C(/N=N/c1ccccc1)N[NH2+]c1ccccc1,S=C(/N=[NH+]/c1ccccc1)NNc1ccccc1	S=C(/N=N/c1ccccc1)NNc1ccccc1	mol14908	S=C(/N=N/c1ccccc1)NNc1ccccc1
4.38	AttenGpKa training set	1	0	COc1ccc(C(=N[NH3+])c2ccc(OC)cc2)cc1,COc1ccc(C(=[NH+]N)c2ccc(OC)cc2)cc1	COc1ccc(C(=NN)c2ccc(OC)cc2)cc1	mol24886	COc1ccc(C(=NN)c2ccc(OC)cc2)cc1
4.92	AttenGpKa training set	1	0	C[N@@+]1(O)[C@@H]2CC[C@H]1C[C@H](OC(=O)c1ccccc1)C2	C[N@@+]1([O-])[C@@H]2CC[C@H]1C[C@H](OC(=O)c1ccccc1)C2	mol24892	C[N+]1(O)C2CCC1CC(OC(=O)c1ccccc1)C2
12.05	AttenGpKa training set	0	-1	NNC(=O)c1cccc(I)c1	N[N-]C(=O)c1cccc(I)c1	mol24893	NNC(=O)c1cccc(I)c1
2.9	AttenGpKa training set	1	0	[NH3+]NC(=O)c1cccc(I)c1	NNC(=O)c1cccc(I)c1	mol24893	NNC(=O)c1cccc(I)c1
12.16	AttenGpKa training set	0	-1	NNC(=O)c1ccc(I)cc1	N[N-]C(=O)c1ccc(I)cc1	mol24894	NNC(=O)c1ccc(I)cc1
3.0	AttenGpKa training set	1	0	[NH3+]NC(=O)c1ccc(I)cc1	NNC(=O)c1ccc(I)cc1	mol24894	NNC(=O)c1ccc(I)cc1
11.96	AttenGpKa training set	0	-1	NNC(=O)c1ccccc1I	N[N-]C(=O)c1ccccc1I	mol24895	NNC(=O)c1ccccc1I
2.81	AttenGpKa training set	1	0	[NH3+]NC(=O)c1ccccc1I	NNC(=O)c1ccccc1I	mol24895	NNC(=O)c1ccccc1I
-3.13	AttenGpKa training set	2	1	O=S(=O)(O)c1ccc(/[NH+]=[NH+]/c2ccccc2)cc1	O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2ccccc2)cc1,O=S(=O)(O)c1ccc(/[NH+]=N/c2ccccc2)cc1,O=S(=O)(O)c1ccc(/N=[NH+]/c2ccccc2)cc1	mol24896	O=S(=O)(O)c1ccc(/N=N/c2ccccc2)cc1
3.13	AttenGpKa training set	1	0	N[NH+]=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1,[NH3+]N=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1	NN=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1	mol24899	NN=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
-1.3	AttenGpKa training set	2	1	Cc1cc(C)c(/[NH+]=[NH+]/c2c(C)cc(O)cc2C)c(C)c1	Cc1cc(C)c(/[NH+]=[NH+]/c2c(C)cc([O-])cc2C)c(C)c1,Cc1cc(C)c(/N=[NH+]/c2c(C)cc(O)cc2C)c(C)c1,Cc1cc(C)c(/[NH+]=N/c2c(C)cc(O)cc2C)c(C)c1	mol1110	Cc1cc(C)c(/N=N/c2c(C)cc(O)cc2C)c(C)c1
9.1	AttenGpKa training set	0	-1	Cc1cc(C)c(/N=N/c2c(C)cc(O)cc2C)c(C)c1,Cc1cc(C)c(/N=[NH+]/c2c(C)cc([O-])cc2C)c(C)c1,Cc1cc(C)c(/[NH+]=N/c2c(C)cc([O-])cc2C)c(C)c1	Cc1cc(C)c(/N=N/c2c(C)cc([O-])cc2C)c(C)c1	mol1110	Cc1cc(C)c(/N=N/c2c(C)cc(O)cc2C)c(C)c1
-1.45	AttenGpKa training set	1	0	O=S(=O)(O)c1ccc(/[NH+]=[NH+]/c2ccc([O-])cc2)cc1,O=S(=O)(O)c1ccc(/[NH+]=N/c2ccc(O)cc2)cc1,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2ccc(O)cc2)cc1,O=S(=O)(O)c1ccc(/N=[NH+]/c2ccc(O)cc2)cc1	O=S(=O)(O)c1ccc(/[NH+]=N/c2ccc([O-])cc2)cc1,O=S(=O)([O-])c1ccc(/N=[NH+]/c2ccc(O)cc2)cc1,O=S(=O)(O)c1ccc(/N=N/c2ccc(O)cc2)cc1,O=S(=O)(O)c1ccc(/N=[NH+]/c2ccc([O-])cc2)cc1,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2ccc([O-])cc2)cc1,O=S(=O)([O-])c1ccc(/[NH+]=N/c2ccc(O)cc2)cc1	mol24914	O=S(=O)(O)c1ccc(/N=N/c2ccc(O)cc2)cc1
10.93	AttenGpKa training set	-1	-2	O=C([O-])c1cc(/N=N/c2ccc([N+](=O)[O-])cc2)ccc1O,O=C(O)c1cc(/N=N/c2ccc([N+](=O)[O-])cc2)ccc1[O-],O=C([O-])c1cc(/[NH+]=N/c2ccc([N+](=O)[O-])cc2)ccc1[O-],O=C([O-])c1cc(/N=[NH+]/c2ccc([N+](=O)[O-])cc2)ccc1[O-]	O=C([O-])c1cc(/N=N/c2ccc([N+](=O)[O-])cc2)ccc1[O-]	mol24919	O=C(O)c1cc(/N=N/c2ccc([N+](=O)[O-])cc2)ccc1O
-1.49	AttenGpKa training set	1	0	COc1ccc(/N=[NH+]/c2ccc(S(=O)(=O)O)cc2)cc1,COc1ccc(/[NH+]=[NH+]/c2ccc(S(=O)(=O)[O-])cc2)cc1,COc1ccc(/[NH+]=N/c2ccc(S(=O)(=O)O)cc2)cc1	COc1ccc(/N=[NH+]/c2ccc(S(=O)(=O)[O-])cc2)cc1,COc1ccc(/[NH+]=N/c2ccc(S(=O)(=O)[O-])cc2)cc1,COc1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1	mol24923	COc1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1
1.526666667	AttenGpKa training set	0	-1	O=S(=O)([O-])c1ccc(/N=[NH+]/c2ccc(O)cc2O)cc1,O=S(=O)(O)c1ccc(/[NH+]=N/c2ccc(O)cc2[O-])cc1,O=S(=O)(O)c1ccc(/[NH+]=[NH+]/c2ccc([O-])cc2[O-])cc1,O=S(=O)(O)c1ccc(/N=[NH+]/c2ccc([O-])cc2O)cc1,O=S(=O)(O)c1ccc(/N=N/c2ccc(O)cc2O)cc1,O=S(=O)(O)c1ccc(/N=[NH+]/c2ccc(O)cc2[O-])cc1,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2ccc(O)cc2[O-])cc1,O=S(=O)([O-])c1ccc(/[NH+]=N/c2ccc(O)cc2O)cc1,O=S(=O)(O)c1ccc(/[NH+]=N/c2ccc([O-])cc2O)cc1,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2ccc([O-])cc2O)cc1	O=S(=O)(O)c1ccc(/N=N/c2ccc(O)cc2[O-])cc1,O=S(=O)(O)c1ccc(/[NH+]=N/c2ccc([O-])cc2[O-])cc1,O=S(=O)([O-])c1ccc(/N=[NH+]/c2ccc([O-])cc2O)cc1,O=S(=O)([O-])c1ccc(/N=[NH+]/c2ccc(O)cc2[O-])cc1,O=S(=O)([O-])c1ccc(/[NH+]=N/c2ccc(O)cc2[O-])cc1,O=S(=O)(O)c1ccc(/N=N/c2ccc([O-])cc2O)cc1,O=S(=O)([O-])c1ccc(/N=N/c2ccc(O)cc2O)cc1,O=S(=O)(O)c1ccc(/N=[NH+]/c2ccc([O-])cc2[O-])cc1,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2ccc([O-])cc2[O-])cc1,O=S(=O)([O-])c1ccc(/[NH+]=N/c2ccc([O-])cc2O)cc1	mol24925	O=S(=O)(O)c1ccc(/N=N/c2ccc(O)cc2O)cc1
7.16	AttenGpKa training set	-1	-2	O=S(=O)(O)c1ccc(/N=N/c2ccc(O)cc2[O-])cc1,O=S(=O)(O)c1ccc(/[NH+]=N/c2ccc([O-])cc2[O-])cc1,O=S(=O)([O-])c1ccc(/N=[NH+]/c2ccc([O-])cc2O)cc1,O=S(=O)([O-])c1ccc(/N=[NH+]/c2ccc(O)cc2[O-])cc1,O=S(=O)([O-])c1ccc(/[NH+]=N/c2ccc(O)cc2[O-])cc1,O=S(=O)(O)c1ccc(/N=N/c2ccc([O-])cc2O)cc1,O=S(=O)([O-])c1ccc(/N=N/c2ccc(O)cc2O)cc1,O=S(=O)(O)c1ccc(/N=[NH+]/c2ccc([O-])cc2[O-])cc1,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2ccc([O-])cc2[O-])cc1,O=S(=O)([O-])c1ccc(/[NH+]=N/c2ccc([O-])cc2O)cc1	O=S(=O)([O-])c1ccc(/N=N/c2ccc([O-])cc2O)cc1,O=S(=O)(O)c1ccc(/N=N/c2ccc([O-])cc2[O-])cc1,O=S(=O)([O-])c1ccc(/N=[NH+]/c2ccc([O-])cc2[O-])cc1,O=S(=O)([O-])c1ccc(/N=N/c2ccc(O)cc2[O-])cc1,O=S(=O)([O-])c1ccc(/[NH+]=N/c2ccc([O-])cc2[O-])cc1	mol24925	O=S(=O)(O)c1ccc(/N=N/c2ccc(O)cc2O)cc1
12.84	AttenGpKa training set	-2	-3	O=S(=O)([O-])c1ccc(/N=N/c2ccc([O-])cc2O)cc1,O=S(=O)(O)c1ccc(/N=N/c2ccc([O-])cc2[O-])cc1,O=S(=O)([O-])c1ccc(/N=[NH+]/c2ccc([O-])cc2[O-])cc1,O=S(=O)([O-])c1ccc(/N=N/c2ccc(O)cc2[O-])cc1,O=S(=O)([O-])c1ccc(/[NH+]=N/c2ccc([O-])cc2[O-])cc1	O=S(=O)([O-])c1ccc(/N=N/c2ccc([O-])cc2[O-])cc1	mol24925	O=S(=O)(O)c1ccc(/N=N/c2ccc(O)cc2O)cc1
-6.31	AttenGpKa training set	2	1	O=S(=O)(O)c1ccc(/[NH+]=[NH+]/c2ccc(O)cc2O)cc1	O=S(=O)(O)c1ccc(/[NH+]=[NH+]/c2ccc([O-])cc2O)cc1,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2ccc(O)cc2O)cc1,O=S(=O)(O)c1ccc(/[NH+]=[NH+]/c2ccc(O)cc2[O-])cc1,O=S(=O)(O)c1ccc(/N=[NH+]/c2ccc(O)cc2O)cc1,O=S(=O)(O)c1ccc(/[NH+]=N/c2ccc(O)cc2O)cc1	mol24925	O=S(=O)(O)c1ccc(/N=N/c2ccc(O)cc2O)cc1
10.5	AttenGpKa training set	0	-1	N#C/C(=N\Nc1ccccc1)C(=N)SCc1ccccc1	N#C/C(=N\Nc1ccccc1)C(=[N-])SCc1ccccc1,N#C/C(=N\[N-]c1ccccc1)C(=N)SCc1ccccc1	mol24926	N#C/C(=N\Nc1ccccc1)C(=N)SCc1ccccc1
5.5	AttenGpKa training set	0	-1	CC(C)C1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O	CC(C)[c-]1c(=O)n(-c2ccccc2)n(-c2ccccc2)c1=O	mol12219	CC(C)C1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
-3.55	AttenGpKa training set	2	1	O=S(=O)(O)c1ccc(/[NH+]=[NH+]/c2ccc(Cl)cc2)cc1	O=S(=O)(O)c1ccc(/N=[NH+]/c2ccc(Cl)cc2)cc1,O=S(=O)(O)c1ccc(/[NH+]=N/c2ccc(Cl)cc2)cc1,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2ccc(Cl)cc2)cc1	mol24928	O=S(=O)(O)c1ccc(/N=N/c2ccc(Cl)cc2)cc1
1.6	AttenGpKa training set	2	1	CC[NH+](CC)CCNC(=O)c1cc(OC)[nH+]c2ccccc12	CCN(CC)CCNC(=O)c1cc(OC)[nH+]c2ccccc12,CC[NH+](CC)CCNC(=O)c1cc(OC)nc2ccccc12	mol24934	CCN(CC)CCNC(=O)c1cc(OC)nc2ccccc12
4.7	AttenGpKa training set	1	0	O[N+](Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1	[O-][N+](Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1	mol24935	O[N+](Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1
3.47	AttenGpKa training set	0	-1	CN(C)c1ccc(/N=[NH+]/c2ccccc2S(=O)(=O)[O-])cc1,CN(C)c1ccc(/N=N/c2ccccc2S(=O)(=O)O)cc1,CN(C)c1ccc(/[NH+]=N/c2ccccc2S(=O)(=O)[O-])cc1,C[NH+](C)c1ccc(/N=N/c2ccccc2S(=O)(=O)[O-])cc1	CN(C)c1ccc(/N=N/c2ccccc2S(=O)(=O)[O-])cc1	mol24938	CN(C)c1ccc(/N=N/c2ccccc2S(=O)(=O)O)cc1
3.4	AttenGpKa training set	0	-1	CN(C)c1ccc(/N=[NH+]/c2ccc(S(=O)(=O)[O-])cc2)cc1,C[NH+](C)c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1,CN(C)c1ccc(/[NH+]=N/c2ccc(S(=O)(=O)[O-])cc2)cc1,CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1	CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1	mol5756	CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1
-6.09	AttenGpKa training set	3	2	C[NH+](C)c1ccc(/[NH+]=[NH+]/c2ccc(S(=O)(=O)O)cc2)cc1	C[NH+](C)c1ccc(/N=[NH+]/c2ccc(S(=O)(=O)O)cc2)cc1,C[NH+](C)c1ccc(/[NH+]=[NH+]/c2ccc(S(=O)(=O)[O-])cc2)cc1,C[NH+](C)c1ccc(/[NH+]=N/c2ccc(S(=O)(=O)O)cc2)cc1,CN(C)c1ccc(/[NH+]=[NH+]/c2ccc(S(=O)(=O)O)cc2)cc1	mol5756	CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1
3.45	AttenGpKa training set	0	-1	CN(C)c1ccc(/N=[NH+]/c2ccc(S(=O)(=O)[O-])cc2)cc1,C[NH+](C)c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1,CN(C)c1ccc(/[NH+]=N/c2ccc(S(=O)(=O)[O-])cc2)cc1,CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1	CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1	mol5756	CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1
8.26	AttenGpKa training set	0	-1	NNC(=O)C(F)(F)[C@@]1(F)OC(F)(F)C(F)(F)C1(F)F	N[N-]C(=O)C(F)(F)[C@@]1(F)OC(F)(F)C(F)(F)C1(F)F	mol15576	NNC(=O)C(F)(F)C1(F)OC(F)(F)C(F)(F)C1(F)F
4.6	AttenGpKa training set	0	-1	C/C=C/CC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O	C/C=C/C[c-]1c(=O)n(-c2ccccc2)n(-c2ccccc2)c1=O	mol24939	C/C=C/CC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
4.48	AttenGpKa training set	0	-1	CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O	CCCC[c-]1c(=O)n(-c2ccccc2)n(-c2ccccc2)c1=O	mol12254	CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
6.39	AttenGpKa training set	0	-1	N#CC(C#N)=C(N)/C(C#N)=N/Nc1ccc(Br)cc1	N#CC(C#N)=C(N)/C(C#N)=N/[N-]c1ccc(Br)cc1	mol24943	N#CC(C#N)=C(N)/C(C#N)=N/Nc1ccc(Br)cc1
12.48	AttenGpKa training set	-1	-2	O=C(O)CSC(=N\[N-]c1ccccc1)/N=N/c1ccccc1,O=C([O-])CSC(=N\Nc1ccccc1)/N=N/c1ccccc1	O=C([O-])CSC(=N\[N-]c1ccccc1)/N=N/c1ccccc1	mol24944	O=C(O)CSC(=N\Nc1ccccc1)/N=N/c1ccccc1
1.93	AttenGpKa training set	2	1	CCOc1cc(C(=O)NCC[NH+](CC)CC)c2ccccc2[nH+]1	CCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2[nH+]1,CCOc1cc(C(=O)NCC[NH+](CC)CC)c2ccccc2n1	mol24946	CCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
-4.95	AttenGpKa training set	3	2	C[N+](C)(C)c1ccc(/[NH+]=[NH+]/c2ccc(S(=O)(=O)O)cc2)cc1	C[N+](C)(C)c1ccc(/N=[NH+]/c2ccc(S(=O)(=O)O)cc2)cc1,C[N+](C)(C)c1ccc(/[NH+]=N/c2ccc(S(=O)(=O)O)cc2)cc1,C[N+](C)(C)c1ccc(/[NH+]=[NH+]/c2ccc(S(=O)(=O)[O-])cc2)cc1	mol24951	C[N+](C)(C)c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1
4.7	AttenGpKa training set	0	-1	CCC[C@@H]1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O	CCC[C@@H]1C(=O)N(c2ccccc2)N(c2ccc([O-])cc2)C1=O	mol24957	CCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O
4.0	AttenGpKa training set	0	-1	C[C@H](O)CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O	C[C@H](O)CC[c-]1c(=O)n(-c2ccccc2)n(-c2ccccc2)c1=O,C[C@H]([O-])CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O	mol12256	CC(O)CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
1.87	AttenGpKa training set	2	1	CCCOc1cc(C(=O)NCC[NH+](CC)CC)c2ccccc2[nH+]1	CCCOc1cc(C(=O)NCC[NH+](CC)CC)c2ccccc2n1,CCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2[nH+]1	mol24959	CCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
4.9	AttenGpKa training set	0	-1	CCCC1C(=O)N(c2ccc(C)cc2)N(c2ccc(C)cc2)C1=O	CCC[c-]1c(=O)n(-c2ccc(C)cc2)n(-c2ccc(C)cc2)c1=O	mol24966	CCCC1C(=O)N(c2ccc(C)cc2)N(c2ccc(C)cc2)C1=O
2.3	AttenGpKa training set	0	-1	CCCC(=O)[C@H]1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O	CCCC(=O)[C@H]1C(=O)N(c2ccccc2)N(c2ccc([O-])cc2)C1=O	mol24969	CCCC(=O)C1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O
9.14	AttenGpKa training set	0	-1	NNC(=O)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F	N[N-]C(=O)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F	mol15417	NNC(=O)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
4.6	AttenGpKa training set	0	-1	CCCC1C(=O)N(c2cccc(O)c2)N(c2cccc(O)c2)C1=O	CCCC1C(=O)N(c2cccc([O-])c2)N(c2cccc(O)c2)C1=O	mol24973	CCCC1C(=O)N(c2cccc(O)c2)N(c2cccc(O)c2)C1=O
-2.7	AttenGpKa training set	2	1	Cc1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)O)c3ccccc3c2O)cc1	Cc1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)[O-])c3ccccc3c2O)cc1,Cc1ccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3ccccc3c2O)cc1,Cc1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)O)c3ccccc3c2[O-])cc1,Cc1ccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3ccccc3c2O)cc1	mol24974	Cc1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccccc3c2O)cc1
4.5	AttenGpKa training set	0	-1	CCCC1C(=O)N(c2ccc(F)cc2)N(c2ccc(F)cc2)C1=O	CCC[c-]1c(=O)n(-c2ccc(F)cc2)n(-c2ccc(F)cc2)c1=O	mol24978	CCCC1C(=O)N(c2ccc(F)cc2)N(c2ccc(F)cc2)C1=O
11.2	AttenGpKa training set	1	0	O=[N+]([O-])c1ccc(C(/N=N/c2ccccc2)=[NH+]\Nc2ccccc2)cc1,O=[N+]([O-])c1ccc(C(/N=[NH+]/c2ccccc2)=N\Nc2ccccc2)cc1,O=[N+]([O-])c1ccc(C(/N=N/c2ccccc2)=N\[NH2+]c2ccccc2)cc1	O=[N+]([O-])c1ccc(C(/N=N/c2ccccc2)=N\Nc2ccccc2)cc1	mol24979	O=[N+]([O-])c1ccc(C(/N=N/c2ccccc2)=N\Nc2ccccc2)cc1
11.1	AttenGpKa training set	0	-1	O=[N+]([O-])c1cccc(C(/N=N/c2ccccc2)=N\Nc2ccccc2)c1	O=[N+]([O-])c1cccc(C(/N=N/c2ccccc2)=N\[N-]c2ccccc2)c1	mol24980	O=[N+]([O-])c1cccc(C(/N=N/c2ccccc2)=N\Nc2ccccc2)c1
3.2	AttenGpKa training set	0	-1	CCCC[C@@H]1C(=O)N(c2ccccc2)N(c2ccc([N+](=O)[O-])cc2)C1=O	CCCC[c-]1c(=O)n(-c2ccccc2)n(-c2ccc([N+](=O)[O-])cc2)c1=O	mol12253	CCCCC1C(=O)N(c2ccccc2)N(c2ccc([N+](=O)[O-])cc2)C1=O
1.91	AttenGpKa training set	2	1	CCCCCOc1cc(C(=O)NCC[NH+](CC)CC)c2ccccc2[nH+]1	CCCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2[nH+]1,CCCCCOc1cc(C(=O)NCC[NH+](CC)CC)c2ccccc2n1	mol24990	CCCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
-2.42	AttenGpKa training set	1	0	COc1ccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3ccccc3c2O)cc1,COc1ccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3ccccc3c2O)cc1,COc1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)[O-])c3ccccc3c2O)cc1,COc1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)O)c3ccccc3c2[O-])cc1	COc1ccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3ccccc3c2[O-])cc1,COc1ccc(/N=[NH+]/c2cc(S(=O)(=O)[O-])c3ccccc3c2O)cc1,COc1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)[O-])c3ccccc3c2[O-])cc1,COc1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccccc3c2O)cc1,COc1ccc(/[NH+]=N/c2cc(S(=O)(=O)[O-])c3ccccc3c2O)cc1,COc1ccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3ccccc3c2[O-])cc1	mol24991	COc1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccccc3c2O)cc1
6.39	AttenGpKa training set	0	-1	CCOC(=O)/C(=N\Nc1ccc(Br)cc1)C(N)=C(C#N)C#N	CCOC(=O)/C(=N\[N-]c1ccc(Br)cc1)C(N)=C(C#N)C#N	mol24993	CCOC(=O)/C(=N\Nc1ccc(Br)cc1)C(N)=C(C#N)C#N
-3.39	AttenGpKa training set	2	1	O=S(=O)(O)c1cc(/[NH+]=[NH+]/c2ccc(Cl)cc2)c(O)c2ccccc12	O=S(=O)(O)c1cc(/N=[NH+]/c2ccc(Cl)cc2)c(O)c2ccccc12,O=S(=O)(O)c1cc(/[NH+]=[NH+]/c2ccc(Cl)cc2)c([O-])c2ccccc12,O=S(=O)(O)c1cc(/[NH+]=N/c2ccc(Cl)cc2)c(O)c2ccccc12,O=S(=O)([O-])c1cc(/[NH+]=[NH+]/c2ccc(Cl)cc2)c(O)c2ccccc12	mol24994	O=S(=O)(O)c1cc(/N=N/c2ccc(Cl)cc2)c(O)c2ccccc12
-4.17	AttenGpKa training set	3	2	C[NH+](C)c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)O)c3ccccc3c2O)cc1	C[NH+](C)c1ccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3ccccc3c2O)cc1,C[NH+](C)c1ccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3ccccc3c2O)cc1,C[NH+](C)c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)O)c3ccccc3c2[O-])cc1,CN(C)c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)O)c3ccccc3c2O)cc1,C[NH+](C)c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)[O-])c3ccccc3c2O)cc1	mol25000	CN(C)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccccc3c2O)cc1
3.8	AttenGpKa training set	0	-1	CN(C)c1ccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3ccccc3c2[O-])cc1,C[NH+](C)c1ccc(/N=[NH+]/c2cc(S(=O)(=O)[O-])c3ccccc3c2[O-])cc1,C[NH+](C)c1ccc(/[NH+]=N/c2cc(S(=O)(=O)[O-])c3ccccc3c2[O-])cc1,CN(C)c1ccc(/[NH+]=N/c2cc(S(=O)(=O)[O-])c3ccccc3c2O)cc1,C[NH+](C)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccccc3c2[O-])cc1,C[NH+](C)c1ccc(/N=N/c2cc(S(=O)(=O)[O-])c3ccccc3c2O)cc1,CN(C)c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)[O-])c3ccccc3c2[O-])cc1,CN(C)c1ccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3ccccc3c2[O-])cc1,CN(C)c1ccc(/N=[NH+]/c2cc(S(=O)(=O)[O-])c3ccccc3c2O)cc1,CN(C)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccccc3c2O)cc1	CN(C)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccccc3c2[O-])cc1,CN(C)c1ccc(/N=[NH+]/c2cc(S(=O)(=O)[O-])c3ccccc3c2[O-])cc1,CN(C)c1ccc(/N=N/c2cc(S(=O)(=O)[O-])c3ccccc3c2O)cc1,C[NH+](C)c1ccc(/N=N/c2cc(S(=O)(=O)[O-])c3ccccc3c2[O-])cc1,CN(C)c1ccc(/[NH+]=N/c2cc(S(=O)(=O)[O-])c3ccccc3c2[O-])cc1	mol25000	CN(C)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccccc3c2O)cc1
1.9	AttenGpKa training set	2	1	CCCCCCOc1cc(C(=O)NCC[NH+](CC)CC)c2ccccc2[nH+]1	CCCCCCOc1cc(C(=O)NCC[NH+](CC)CC)c2ccccc2n1,CCCCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2[nH+]1	mol25001	CCCCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
4.8	AttenGpKa training set	0	-1	CCCC1C(=O)N(c2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C1=O	CCC[c-]1c(=O)n(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)c1=O	mol25003	CCCC1C(=O)N(c2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C1=O
2.0	AttenGpKa training set	0	-1	O=C(Cc1ccccc1)[C@@H]1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O	O=C(Cc1ccccc1)[C@@H]1C(=O)N(c2ccccc2)N(c2ccc([O-])cc2)C1=O	mol12304	O=C(Cc1ccccc1)C1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O
3.45	AttenGpKa training set	0	-1	O=C1C(CCSc2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1	O=c1[c-](CCSc2ccccc2)c(=O)n(-c2ccccc2)n1-c1ccccc1	mol12314	O=C1C(CCSc2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1
-3.98	AttenGpKa training set	2	1	O=S(=O)(O)c1cc(/[NH+]=[NH+]/c2ccc(C(F)(F)F)cc2)c(O)c2ccccc12	O=S(=O)(O)c1cc(/N=[NH+]/c2ccc(C(F)(F)F)cc2)c(O)c2ccccc12,O=S(=O)(O)c1cc(/[NH+]=N/c2ccc(C(F)(F)F)cc2)c(O)c2ccccc12,O=S(=O)(O)c1cc(/[NH+]=[NH+]/c2ccc(C(F)(F)F)cc2)c([O-])c2ccccc12,O=S(=O)([O-])c1cc(/[NH+]=[NH+]/c2ccc(C(F)(F)F)cc2)c(O)c2ccccc12	mol25009	O=S(=O)(O)c1cc(/N=N/c2ccc(C(F)(F)F)cc2)c(O)c2ccccc12
2.585	AttenGpKa training set	0	-1	O=C1C(CC[S@@+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1	O=c1[c-](CC[S@@+]([O-])c2ccccc2)c(=O)n(-c2ccccc2)n1-c1ccccc1	mol12315	O=C1C(CC[S+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1
-3.99	AttenGpKa training set	2	1	O=S(=O)(O)c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)O)c3ccccc3c2O)cc1	O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)O)c3ccccc3c2O)cc1,O=S(=O)(O)c1ccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3ccccc3c2O)cc1,O=S(=O)(O)c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)O)c3ccccc3c2[O-])cc1,O=S(=O)(O)c1ccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3ccccc3c2O)cc1,O=S(=O)([O-])c1cc(/[NH+]=[NH+]/c2ccc(S(=O)(=O)O)cc2)c(O)c2ccccc12	mol25012	O=S(=O)(O)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccccc3c2O)cc1
1.45	AttenGpKa training set	1	0	O=S(=O)([O-])c1cccc(/C(=N\[NH2+]c2nc3ccccc3s2)c2cccc[nH+]2)c1,O=S(=O)(O)c1cccc(/C(=N\Nc2[nH+]c3ccccc3s2)c2ccccn2)c1,O=S(=O)([O-])c1cccc(/C(=N\Nc2[nH+]c3ccccc3s2)c2cccc[nH+]2)c1,O=S(=O)(O)c1cccc(/C(=N\[NH2+]c2nc3ccccc3s2)c2ccccn2)c1,O=S(=O)([O-])c1cccc(/C(=[NH+]\Nc2[nH+]c3ccccc3s2)c2ccccn2)c1,O=S(=O)([O-])c1cccc(/C(=N\[NH2+]c2[nH+]c3ccccc3s2)c2ccccn2)c1,O=S(=O)([O-])c1cccc(/C(=[NH+]\[NH2+]c2nc3ccccc3s2)c2ccccn2)c1,O=S(=O)([O-])c1cccc(/C(=[NH+]\Nc2nc3ccccc3s2)c2cccc[nH+]2)c1,O=S(=O)(O)c1cccc(/C(=N\Nc2nc3ccccc3s2)c2cccc[nH+]2)c1,O=S(=O)(O)c1cccc(/C(=[NH+]\Nc2nc3ccccc3s2)c2ccccn2)c1	O=S(=O)([O-])c1cccc(/C(=N\[NH2+]c2nc3ccccc3s2)c2ccccn2)c1,O=S(=O)([O-])c1cccc(/C(=N\Nc2nc3ccccc3s2)c2cccc[nH+]2)c1,O=S(=O)(O)c1cccc(/C(=N\Nc2nc3ccccc3s2)c2ccccn2)c1,O=S(=O)([O-])c1cccc(/C(=[NH+]\Nc2nc3ccccc3s2)c2ccccn2)c1,O=S(=O)([O-])c1cccc(/C(=N\Nc2[nH+]c3ccccc3s2)c2ccccn2)c1	mol25013	O=S(=O)(O)c1cccc(/C(=N\Nc2nc3ccccc3s2)c2ccccn2)c1
4.34	AttenGpKa training set	0	-1	O=S(=O)([O-])c1cccc(/C(=N\[NH2+]c2nc3ccccc3s2)c2ccccn2)c1,O=S(=O)([O-])c1cccc(/C(=N\Nc2nc3ccccc3s2)c2cccc[nH+]2)c1,O=S(=O)(O)c1cccc(/C(=N\Nc2nc3ccccc3s2)c2ccccn2)c1,O=S(=O)([O-])c1cccc(/C(=[NH+]\Nc2nc3ccccc3s2)c2ccccn2)c1,O=S(=O)([O-])c1cccc(/C(=N\Nc2[nH+]c3ccccc3s2)c2ccccn2)c1	O=S(=O)([O-])c1cccc(/C(=N\Nc2nc3ccccc3s2)c2ccccn2)c1,O=S(=O)(O)c1cccc(/C(=N\[N-]c2nc3ccccc3s2)c2ccccn2)c1	mol25013	O=S(=O)(O)c1cccc(/C(=N\Nc2nc3ccccc3s2)c2ccccn2)c1
10.34	AttenGpKa training set	-1	-2	O=S(=O)([O-])c1cccc(/C(=N\Nc2nc3ccccc3s2)c2ccccn2)c1,O=S(=O)(O)c1cccc(/C(=N\[N-]c2nc3ccccc3s2)c2ccccn2)c1	O=S(=O)([O-])c1cccc(/C(=N\[N-]c2nc3ccccc3s2)c2ccccn2)c1	mol25013	O=S(=O)(O)c1cccc(/C(=N\Nc2nc3ccccc3s2)c2ccccn2)c1
3.1	AttenGpKa training set	0	-1	O=C1[C@@H](CC[S@@+]([O-])c2ccccc2)C(=O)N(c2ccc(O)cc2)N1c1ccccc1	O=C1[C@@H](CC[S@@+]([O-])c2ccccc2)C(=O)N(c2ccc([O-])cc2)N1c1ccccc1	mol25017	O=C1C(CC[S+]([O-])c2ccccc2)C(=O)N(c2ccc(O)cc2)N1c1ccccc1
2.395	AttenGpKa training set	0	-1	O=C1C(CCS(=O)(=O)c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1	O=c1[c-](CCS(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1-c1ccccc1	mol25018	O=C1C(CCS(=O)(=O)c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1
2.79	AttenGpKa training set	0	-1	O=C(O)c1ccccc1/C=C/c1ccc2ccc(/[NH+]=[NH+]/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c([O-])c2c1[O-],O=C(O)c1ccccc1/C=C/c1ccc2ccc(/[NH+]=[NH+]/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(O)c2c1[O-],O=C([O-])c1ccccc1/C=C/c1ccc2ccc(/[NH+]=[NH+]/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(O)c2c1[O-],O=C([O-])c1ccccc1/C=C/c1ccc2ccc(/[NH+]=[NH+]/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(O)c2c1O,O=C([O-])c1ccccc1/C=C/c1ccc2ccc(/[NH+]=[NH+]/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c([O-])c2c1O,O=C(O)c1ccccc1/C=C/c1ccc2ccc(/[NH+]=[NH+]/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c([O-])c2c1O,O=C(O)c1ccccc1/C=C/c1ccc2ccc(/[NH+]=N/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(O)c2c1O,O=C(O)c1ccccc1/C=C/c1ccc2ccc(/N=[NH+]/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(O)c2c1[O-],O=C(O)c1ccccc1/C=C/c1ccc2ccc(/N=N/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(O)c2c1O,O=C(O)c1ccccc1/C=C/c1ccc2ccc(/[NH+]=N/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(O)c2c1[O-],O=C(O)c1ccccc1/C=C/c1ccc2ccc(/N=[NH+]/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(O)c2c1O,O=C([O-])c1ccccc1/C=C/c1ccc2ccc(/N=[NH+]/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(O)c2c1O,O=C([O-])c1ccccc1/C=C/c1ccc2ccc(/[NH+]=N/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(O)c2c1O,O=C(O)c1ccccc1/C=C/c1ccc2ccc(/[NH+]=N/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c([O-])c2c1O,O=C(O)c1ccccc1/C=C/c1ccc2ccc(/N=[NH+]/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c([O-])c2c1O	O=C(O)c1ccccc1/C=C/c1ccc2ccc(/N=[NH+]/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c([O-])c2c1O,O=C(O)c1ccccc1/C=C/c1ccc2ccc(/N=[NH+]/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(O)c2c1[O-],O=C(O)c1ccccc1/C=C/c1ccc2ccc(/N=N/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c([O-])c2c1O,O=C([O-])c1ccccc1/C=C/c1ccc2ccc(/[NH+]=[NH+]/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c([O-])c2c1O,O=C(O)c1ccccc1/C=C/c1ccc2ccc(/N=[NH+]/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c([O-])c2c1[O-],O=C([O-])c1ccccc1/C=C/c1ccc2ccc(/N=[NH+]/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(O)c2c1[O-],O=C([O-])c1ccccc1/C=C/c1ccc2ccc(/[NH+]=N/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(O)c2c1O,O=C([O-])c1ccccc1/C=C/c1ccc2ccc(/N=[NH+]/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c([O-])c2c1O,O=C([O-])c1ccccc1/C=C/c1ccc2ccc(/N=N/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(O)c2c1O,O=C(O)c1ccccc1/C=C/c1ccc2ccc(/[NH+]=[NH+]/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c([O-])c2c1[O-],O=C(O)c1ccccc1/C=C/c1ccc2ccc(/[NH+]=N/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c([O-])c2c1[O-],O=C(O)c1ccccc1/C=C/c1ccc2ccc(/[NH+]=N/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(O)c2c1[O-],O=C([O-])c1ccccc1/C=C/c1ccc2ccc(/[NH+]=[NH+]/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c([O-])c2c1[O-],O=C([O-])c1ccccc1/C=C/c1ccc2ccc(/[NH+]=[NH+]/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(O)c2c1[O-],O=C(O)c1ccccc1/C=C/c1ccc2ccc(/N=N/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(O)c2c1O,O=C([O-])c1ccccc1/C=C/c1ccc2ccc(/[NH+]=N/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(O)c2c1[O-],O=C([O-])c1ccccc1/C=C/c1ccc2ccc(/[NH+]=N/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c([O-])c2c1O,O=C(O)c1ccccc1/C=C/c1ccc2ccc(/[NH+]=N/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c([O-])c2c1O,O=C(O)c1ccccc1/C=C/c1ccc2ccc(/N=N/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(O)c2c1[O-],O=C([O-])c1ccccc1/C=C/c1ccc2ccc(/N=[NH+]/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(O)c2c1O	mol25035	O=C(O)c1ccccc1/C=C/c1ccc2ccc(/N=N/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(O)c2c1O
8.8	AttenGpKa training set	-3	-4	O=C([O-])c1ccccc1/C=C/c1ccc2ccc(/[NH+]=N/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c([O-])c2c1[O-],O=C([O-])c1ccccc1/C=C/c1ccc2ccc(/N=N/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(O)c2c1[O-],O=C(O)c1ccccc1/C=C/c1ccc2ccc(/N=N/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c([O-])c2c1[O-],O=C([O-])c1ccccc1/C=C/c1ccc2ccc(/N=N/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c([O-])c2c1O,O=C([O-])c1ccccc1/C=C/c1ccc2ccc(/N=[NH+]/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c([O-])c2c1[O-],O=C([O-])c1ccccc1/C=C/c1ccc2ccc(/N=N/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c([O-])c2c1[O-]	O=C([O-])c1ccccc1/C=C/c1ccc2ccc(/N=N/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c([O-])c2c1[O-]	mol25035	O=C(O)c1ccccc1/C=C/c1ccc2ccc(/N=N/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(O)c2c1O
2.19	AttenGpKa training set	0	-1	O=[N+]([O-])c1cc(/[NH+]=[NH+]/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)O)c4)c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/[NH+]=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)O)c4)c([O-])c3c2O)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/N=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)O)c4)c(O)c3c2O)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/N=[NH+]/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)O)c4)c([O-])c3c2O)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/[NH+]=[NH+]/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)O)c4)c([O-])c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/[NH+]=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)[O-])c4)c(O)c3c2O)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/[NH+]=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)O)c4)c(O)c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/N=[NH+]/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)[O-])c4)c(O)c3c2O)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/[NH+]=[NH+]/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)O)c4)c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/[NH+]=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)O)c4)c(O)c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/N=[NH+]/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)O)c4)c(O)c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/[NH+]=[NH+]/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2O)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/N=[NH+]/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)O)c4)c(O)c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/[NH+]=[NH+]/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)[O-])c4)c(O)c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/[NH+]=[NH+]/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)[O-])c4)c(O)c3c2[O-])c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc(/[NH+]=[NH+]/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/[NH+]=[NH+]/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)[O-])c4)c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/N=[NH+]/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2O)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/[NH+]=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)[O-])c4)c(O)c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/[NH+]=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)O)c4)c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/[NH+]=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)[O-])c4)c(O)c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/[NH+]=[NH+]/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)O)c4)c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/N=[NH+]/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)[O-])c4)c(O)c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/N=[NH+]/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)O)c4)c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/N=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)O)c4)c(O)c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/N=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)O)c4)c(O)c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/[NH+]=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)O)c4)c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/N=[NH+]/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)[O-])c4)c(O)c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/N=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)O)c4)c([O-])c3c2O)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/[NH+]=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2O)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/N=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)[O-])c4)c(O)c3c2O)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/N=[NH+]/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)O)c4)c([O-])c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/N=[NH+]/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)O)c4)c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/[NH+]=[NH+]/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/[NH+]=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)O)c4)c([O-])c3c2[O-])c(O)c([N+](=O)[O-])c1	mol25038	O=[N+]([O-])c1cc(/N=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)O)c4)c(O)c3c2O)c(O)c([N+](=O)[O-])c1
8.9	AttenGpKa training set	-2	-3	O=[N+]([O-])c1cc(/N=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)O)c4)c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/N=[NH+]/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/[NH+]=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)O)c4)c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/N=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)O)c4)c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/[NH+]=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/[NH+]=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/N=[NH+]/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/N=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)[O-])c4)c(O)c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/N=[NH+]/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)O)c4)c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/[NH+]=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)[O-])c4)c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/N=[NH+]/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)[O-])c4)c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/N=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)O)c4)c([O-])c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/N=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)[O-])c4)c(O)c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/N=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2O)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/[NH+]=[NH+]/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1	O=[N+]([O-])c1cc(/[NH+]=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/N=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/N=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/N=[NH+]/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/N=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)O)c4)c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/N=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)[O-])c4)c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1	mol25038	O=[N+]([O-])c1cc(/N=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)O)c4)c(O)c3c2O)c(O)c([N+](=O)[O-])c1
2.55	AttenGpKa training set	1	0	O=[N+]([O-])c1cc(/C=C/c2ccc3ccc(/N=[NH+]/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2O)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/[NH+]=[NH+]/c2ccc3ccc(/C=C/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/C=C/c2ccc3ccc(/[NH+]=[NH+]/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/C=C/c2ccc3ccc(/[NH+]=[NH+]/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c([O-])c3c2O)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/C=C/c2ccc3ccc(/[NH+]=N/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2O)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/C=C/c2ccc3ccc(/[NH+]=[NH+]/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2[O-])c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc(/C=C/c2ccc3ccc(/[NH+]=[NH+]/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c([O-])c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/[NH+]=[NH+]/c2ccc3ccc(/C=C/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/C=C/c2ccc3ccc(/[NH+]=N/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/C=C/c2ccc3ccc(/N=N/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2O)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/C=C/c2ccc3ccc(/[NH+]=N/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/[NH+]=N/c2ccc3ccc(/C=C/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/C=C/c2ccc3ccc(/N=[NH+]/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/C=C/c2ccc3ccc(/N=[NH+]/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c([O-])c3c2O)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/C=C/c2ccc3ccc(/N=[NH+]/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/[NH+]=[NH+]/c2ccc3ccc(/C=C/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/C=C/c2ccc3ccc(/[NH+]=[NH+]/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/N=[NH+]/c2ccc3ccc(/C=C/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/C=C/c2ccc3ccc(/[NH+]=N/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c([O-])c3c2O)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/C=C/c2ccc3ccc(/[NH+]=[NH+]/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/C=C/c2ccc3ccc(/[NH+]=[NH+]/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])c(O)c3c2O)c([O-])c([N+](=O)[O-])c1	mol25039	O=[N+]([O-])c1cc(/C=C/c2ccc3ccc(/N=N/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2O)c(O)c([N+](=O)[O-])c1
10.2	AttenGpKa training set	-3	-4	O=[N+]([O-])c1cc(/C=C/c2ccc3ccc(/N=N/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/C=C/c2ccc3ccc(/[NH+]=N/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/N=N/c2ccc3ccc(/C=C/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/C=C/c2ccc3ccc(/N=[NH+]/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/C=C/c2ccc3ccc(/N=N/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/C=C/c2ccc3ccc(/N=N/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1	O=[N+]([O-])c1cc(/C=C/c2ccc3ccc(/N=N/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1	mol25039	O=[N+]([O-])c1cc(/C=C/c2ccc3ccc(/N=N/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2O)c(O)c([N+](=O)[O-])c1
5.21	AttenGpKa training set	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
6.02	AttenGpKa training set	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
5.68	AttenGpKa training set	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
5.86	AttenGpKa training set	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
-7.65	AttenGpKa training set	2	1	[NH3+]c1cccc[nH+]1	Nc1cccc[nH+]1,[NH3+]c1ccccn1	mol1259	Nc1ccccn1
6.71	AttenGpKa training set	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
-1.265	AttenGpKa training set	2	1	[NH3+]c1ccc[nH+]c1	[NH3+]c1cccnc1,Nc1ccc[nH+]c1	mol3603	Nc1cccnc1
6.035	AttenGpKa training set	1	0	[NH3+]c1cccnc1,Nc1ccc[nH+]c1	Nc1cccnc1	mol3603	Nc1cccnc1
9.17	AttenGpKa training set	1	0	[NH3+]c1ccncc1,Nc1cc[nH+]cc1	Nc1ccncc1	mol3604	Nc1ccncc1
-6.575	AttenGpKa training set	2	1	[NH3+]c1cc[nH+]cc1	[NH3+]c1ccncc1,Nc1cc[nH+]cc1	mol3604	Nc1ccncc1
1.0	AttenGpKa training set	1	0	Oc1cccc[nH+]1	Oc1ccccn1	mol1387	Oc1ccccn1
11.62	AttenGpKa training set	0	-1	Oc1ccccn1	[O-]c1ccccn1	mol1387	Oc1ccccn1
4.86	AttenGpKa training set	1	0	Oc1ccc[nH+]c1	[O-]c1ccc[nH+]c1,Oc1cccnc1	mol2249	Oc1cccnc1
8.666666667	AttenGpKa training set	0	-1	[O-]c1ccc[nH+]c1,Oc1cccnc1	[O-]c1cccnc1	mol2249	Oc1cccnc1
3.27	AttenGpKa training set	1	0	Oc1cc[nH+]cc1	Oc1ccncc1,[O-]c1cc[nH+]cc1	mol1842	Oc1ccncc1
11.09	AttenGpKa training set	0	-1	Oc1ccncc1,[O-]c1cc[nH+]cc1	[O-]c1ccncc1	mol1842	Oc1ccncc1
2.97	AttenGpKa training set	1	0	Fc1ccc[nH+]c1	Fc1cccnc1	mol3708	Fc1cccnc1
-0.44	AttenGpKa training set	1	0	Fc1cccc[nH+]1	Fc1ccccn1	mol3707	Fc1ccccn1
9.55	AttenGpKa training set	1	0	CC1=CCCC[NH2+]1	CC1=CCCCN1	mol1294	CC1=CCCCN1
2.05	AttenGpKa training set	1	0	N#Cc1cc[nH+]cc1	N#Cc1ccncc1	mol3659	N#Cc1ccncc1
-0.26	AttenGpKa training set	1	0	N#Cc1cccc[nH+]1	N#Cc1ccccn1	mol3657	N#Cc1ccccn1
1.45	AttenGpKa training set	1	0	N#Cc1ccc[nH+]c1	N#Cc1cccnc1	mol3658	N#Cc1cccnc1
5.62	AttenGpKa training set	1	0	C=Cc1cc[nH+]cc1	C=Cc1ccncc1	mol3795	C=Cc1ccncc1
4.87	AttenGpKa training set	1	0	C=Cc1ccc[nH+]c1	C=Cc1cccnc1	mol12398	C=Cc1cccnc1
4.98	AttenGpKa training set	1	0	C=Cc1cccc[nH+]1	C=Cc1ccccn1	mol3794	C=Cc1ccccn1
3.71	AttenGpKa training set	1	0	O=Cc1ccc[nH+]c1	O=Cc1cccnc1	mol3710	O=Cc1cccnc1
4.52	AttenGpKa training set	1	0	O=Cc1cc[nH+]cc1	O=Cc1ccncc1	mol3711	O=Cc1ccncc1
6.63	AttenGpKa training set	1	0	Cc1cc[nH+]c(C)c1	Cc1ccnc(C)c1	mol3678	Cc1ccnc(C)c1
6.15	AttenGpKa training set	1	0	Cc1c[nH+]cc(C)c1	Cc1cncc(C)c1	mol3682	Cc1cncc(C)c1
6.72	AttenGpKa training set	1	0	Cc1cccc(C)[nH+]1	Cc1cccc(C)n1	mol3680	Cc1cccc(C)n1
6.4	AttenGpKa training set	1	0	Cc1ccc(C)[nH+]c1	Cc1ccc(C)nc1	mol3679	Cc1ccc(C)nc1
5.89	AttenGpKa training set	1	0	CCc1cccc[nH+]1	CCc1ccccn1	mol3700	CCc1ccccn1
5.68	AttenGpKa training set	1	0	CCc1ccc[nH+]c1	CCc1cccnc1	mol3701	CCc1cccnc1
5.95	AttenGpKa training set	1	0	CCc1cc[nH+]cc1	CCc1ccncc1	mol3702	CCc1ccncc1
4.39	AttenGpKa training set	2	1	[NH3+]Cc1cc[nH+]cc1	[NH3+]Cc1ccncc1,NCc1cc[nH+]cc1	mol12375	NCc1ccncc1
8.96	AttenGpKa training set	1	0	[NH3+]Cc1ccncc1,NCc1cc[nH+]cc1	NCc1ccncc1	mol12375	NCc1ccncc1
7.85	AttenGpKa training set	1	0	CNc1cccc[nH+]1,C[NH2+]c1ccccn1	CNc1ccccn1	mol12370	CNc1ccccn1
7.6	AttenGpKa training set	1	0	Cc1cccc([NH3+])n1,Cc1cccc(N)[nH+]1	Cc1cccc(N)n1	mol1745	Cc1cccc(N)n1
8.88	AttenGpKa training set	1	0	NCc1cccc[nH+]1,[NH3+]Cc1ccccn1	NCc1ccccn1	mol3613	NCc1ccccn1
8.63	AttenGpKa training set	1	0	[NH3+]Cc1cccnc1,NCc1ccc[nH+]c1	NCc1cccnc1	mol3615	NCc1cccnc1
7.15	AttenGpKa training set	1	0	Cc1ccc([NH3+])nc1,Cc1ccc(N)[nH+]c1	Cc1ccc(N)nc1	mol1744	Cc1ccc(N)nc1
-6.8	AttenGpKa training set	2	1	Cc1ccc([NH3+])[nH+]c1	Cc1ccc([NH3+])nc1,Cc1ccc(N)[nH+]c1	mol1744	Cc1ccc(N)nc1
7.21	AttenGpKa training set	1	0	Cc1ccc[nH+]c1N,Cc1cccnc1[NH3+]	Cc1cccnc1N	mol2224	Cc1cccnc1N
7.62	AttenGpKa training set	1	0	Cc1ccnc([NH3+])c1,Cc1cc[nH+]c(N)c1	Cc1ccnc(N)c1	mol3614	Cc1ccnc(N)c1
3.28	AttenGpKa training set	1	0	COc1cccc[nH+]1	COc1ccccn1	mol3736	COc1ccccn1
4.88	AttenGpKa training set	1	0	COc1ccc[nH+]c1	COc1cccnc1	mol3737	COc1cccnc1
6.62	AttenGpKa training set	1	0	COc1cc[nH+]cc1	COc1ccncc1	mol3738	COc1ccncc1
17.33	AttenGpKa training set	0	-1	OCc1ccccn1	[O-]Cc1ccccn1,O[CH-]c1ccccn1	mol6502	OCc1ccccn1
4.86	AttenGpKa training set	1	0	OCc1cccc[nH+]1	OCc1ccccn1	mol6502	OCc1ccccn1
4.9	AttenGpKa training set	1	0	OCc1ccc[nH+]c1	OCc1cccnc1	mol6503	OCc1cccnc1
17.28	AttenGpKa training set	0	-1	OCc1cccnc1	[O-]Cc1cccnc1	mol6503	OCc1cccnc1
17.03	AttenGpKa training set	0	-1	OCc1ccncc1	[O-]Cc1ccncc1	mol6504	OCc1ccncc1
5.33	AttenGpKa training set	1	0	OCc1cc[nH+]cc1	OCc1ccncc1	mol6504	OCc1ccncc1
12.45	AttenGpKa training set	0	-1	Cc1cccc(=O)[nH]1	Cc1cccc(=O)[n-]1	mol6459	Cc1cccc(=O)[nH]1
0.38	AttenGpKa training set	2	1	Nc1[nH+]cccc1[NH3+],[NH3+]c1cccnc1[NH3+],Nc1ccc[nH+]c1[NH3+]	Nc1cccnc1[NH3+],Nc1ncccc1[NH3+],Nc1ccc[nH+]c1N	mol6406	Nc1cccnc1N
6.73	AttenGpKa training set	1	0	Nc1cccnc1[NH3+],Nc1ncccc1[NH3+],Nc1ccc[nH+]c1N	Nc1cccnc1N	mol6406	Nc1cccnc1N
0.32	AttenGpKa training set	1	0	C[n+]1ccccc1O	C[n+]1ccccc1[O-]	mol12418	C[n+]1ccccc1O
3.33	AttenGpKa training set	1	0	C[n+]1ccc(O)cc1	C[n+]1ccc([O-])cc1	mol25049	C[n+]1ccc(O)cc1
4.96	AttenGpKa training set	1	0	C[n+]1cccc(O)c1	C[n+]1cccc([O-])c1	mol12417	C[n+]1cccc(O)c1
7.01	AttenGpKa training set	0	-1	[S-]c1ccc[nH+]c1,Sc1cccnc1	[S-]c1cccnc1	mol3730	Sc1cccnc1
2.28	AttenGpKa training set	1	0	Sc1ccc[nH+]c1	[S-]c1ccc[nH+]c1,Sc1cccnc1	mol3730	Sc1cccnc1
1.48	AttenGpKa training set	1	0	Sc1cc[nH+]cc1	[S-]c1cc[nH+]cc1,Sc1ccncc1	mol3731	Sc1ccncc1
8.64	AttenGpKa training set	0	-1	[S-]c1cc[nH+]cc1,Sc1ccncc1	[S-]c1ccncc1	mol3731	Sc1ccncc1
-1.38	AttenGpKa training set	1	0	Sc1cccc[nH+]1	Sc1ccccn1	mol3729	Sc1ccccn1
9.81	AttenGpKa training set	0	-1	Sc1ccccn1	[S-]c1ccccn1	mol3729	Sc1ccccn1
13.0	AttenGpKa training set	-1	-2	[O-]c1ccnc(O)c1,[O-]c1cc(O)ccn1	[O-]c1ccnc([O-])c1	mol3676	Oc1ccnc(O)c1
1.37	AttenGpKa training set	1	0	Oc1cc[nH+]c(O)c1	[O-]c1cc[nH+]c(O)c1,Oc1ccnc(O)c1	mol3676	Oc1ccnc(O)c1
6.5	AttenGpKa training set	0	-1	[O-]c1cc[nH+]c(O)c1,Oc1ccnc(O)c1	[O-]c1ccnc(O)c1,[O-]c1cc(O)ccn1	mol3676	Oc1ccnc(O)c1
4.4	AttenGpKa training set	0	-1	Oc1cccc(O)n1	[O-]c1cccc(O)n1	mol6466	Oc1cccc(O)n1
2.84	AttenGpKa training set	1	0	Clc1ccc[nH+]c1	Clc1cccnc1	mol3651	Clc1cccnc1
3.83	AttenGpKa training set	1	0	Clc1cc[nH+]cc1	Clc1ccncc1	mol3652	Clc1ccncc1
0.49	AttenGpKa training set	1	0	Clc1cccc[nH+]1	Clc1ccccn1	mol3650	Clc1ccccn1
3.46	AttenGpKa training set	1	0	N#Cc1ccc([NH3+])nc1,N#Cc1ccc(N)[nH+]c1	N#Cc1ccc(N)nc1	mol1588	N#Cc1ccc(N)nc1
5.67	AttenGpKa training set	1	0	C=Cc1ccc(C)[nH+]c1	C=Cc1ccc(C)nc1	mol3762	C=Cc1ccc(C)nc1
3.365	AttenGpKa training set	1	0	CC(=O)c1ccc[nH+]c1	CC(=O)c1cccnc1	mol3600	CC(=O)c1cccnc1
3.51	AttenGpKa training set	1	0	CC(=O)c1cc[nH+]cc1	CC(=O)c1ccncc1	mol6352	CC(=O)c1ccncc1
6.135	AttenGpKa training set	1	0	CCCc1cccc[nH+]1	CCCc1ccccn1	mol3781	CCCc1ccccn1
6.05	AttenGpKa training set	1	0	CCCc1cc[nH+]cc1	CCCc1ccncc1	mol6542	CCCc1ccncc1
5.89	AttenGpKa training set	1	0	CC(C)c1cccc[nH+]1	CC(C)c1ccccn1	mol3725	CC(C)c1ccccn1
6.51	AttenGpKa training set	1	0	CCc1ccc(C)[nH+]c1	CCc1ccc(C)nc1	mol3705	CCc1ccc(C)nc1
6.03	AttenGpKa training set	1	0	CC(C)c1cc[nH+]cc1	CC(C)c1ccncc1	mol3727	CC(C)c1ccncc1
5.72	AttenGpKa training set	1	0	CC(C)c1ccc[nH+]c1	CC(C)c1cccnc1	mol3726	CC(C)c1cccnc1
7.29	AttenGpKa training set	1	0	Cc1cc(C)[nH+]c(C)c1	Cc1cc(C)nc(C)c1	mol3793	Cc1cc(C)nc(C)c1
3.61	AttenGpKa training set	1	0	NC(=O)c1cc[nH+]cc1	NC(=O)c1ccncc1	mol3645	NC(=O)c1ccncc1
2.25	AttenGpKa training set	1	0	NC(=O)c1cccc[nH+]1	NC(=O)c1ccccn1	mol3643	NC(=O)c1ccccn1
0.5	AttenGpKa training set	2	1	NC(=[OH+])c1ccc[nH+]c1	NC(=O)c1ccc[nH+]c1	mol3644	NC(=O)c1cccnc1
3.4	AttenGpKa training set	1	0	NC(=O)c1ccc[nH+]c1	NC(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
3.77	AttenGpKa training set	1	0	O=CNc1cc[nH+]cc1	O=CNc1ccncc1	mol25053	O=CNc1ccncc1
6.45	AttenGpKa training set	1	0	CN(C)c1cccc[nH+]1,C[NH+](C)c1ccccn1	CN(C)c1ccccn1	mol6473	CN(C)c1ccccn1
-1.91	AttenGpKa training set	2	1	C[NH+](C)c1ccc[nH+]c1	CN(C)c1ccc[nH+]c1,C[NH+](C)c1cccnc1	mol6474	CN(C)c1cccnc1
3.26	AttenGpKa training set	1	0	O=Cc1cc[nH+]cc1O	O=Cc1cc[nH+]cc1[O-],O=Cc1ccncc1O	mol1272	O=Cc1ccncc1O
6.53	AttenGpKa training set	0	-1	O=Cc1cc[nH+]cc1[O-],O=Cc1ccncc1O	O=Cc1ccncc1[O-]	mol1272	O=Cc1ccncc1O
1.84	AttenGpKa training set	1	0	O=C(O)c1cc[nH+]cc1	O=C(O)c1ccncc1,O=C([O-])c1cc[nH+]cc1	mol3647	O=C(O)c1ccncc1
4.86	AttenGpKa training set	0	-1	O=C(O)c1ccncc1,O=C([O-])c1cc[nH+]cc1	O=C([O-])c1ccncc1	mol3647	O=C(O)c1ccncc1
-1.58	AttenGpKa training set	1	0	O=C(O)c1cc[nH+]cc1	O=C(O)c1ccncc1,O=C([O-])c1cc[nH+]cc1	mol3647	O=C(O)c1ccncc1
1.255	AttenGpKa training set	1	0	O=C(O)c1cccc[nH+]1	O=C([O-])c1cccc[nH+]1,O=C(O)c1ccccn1	mol3646	O=C(O)c1ccccn1
5.375	AttenGpKa training set	0	-1	O=C([O-])c1cccc[nH+]1,O=C(O)c1ccccn1	O=C([O-])c1ccccn1	mol3646	O=C(O)c1ccccn1
-0.8	AttenGpKa training set	1	0	O=C(O)c1cccc[nH+]1	O=C([O-])c1cccc[nH+]1,O=C(O)c1ccccn1	mol3646	O=C(O)c1ccccn1
6.67	AttenGpKa training set	1	0	CCOc1cc[nH+]cc1	CCOc1ccncc1	mol3697	CCOc1ccncc1
17.53	AttenGpKa training set	0	-1	Cc1cccc(CO)n1	Cc1cccc([CH-]O)n1,Cc1cccc(C[O-])n1	mol6505	Cc1cccc(CO)n1
5.43	AttenGpKa training set	1	0	Cc1cccc(CO)[nH+]1	Cc1cccc(CO)n1	mol6505	Cc1cccc(CO)n1
1.39	AttenGpKa training set	1	0	O=[N+]([O-])c1cc[nH+]cc1	O=[N+]([O-])c1ccncc1	mol6532	O=[N+]([O-])c1ccncc1
0.95	AttenGpKa training set	1	0	O=[N+]([O-])c1ccc[nH+]c1	O=[N+]([O-])c1cccnc1	mol3763	O=[N+]([O-])c1cccnc1
-2.06	AttenGpKa training set	1	0	O=[N+]([O-])c1cccc[nH+]1	O=[N+]([O-])c1ccccn1	mol16728	O=[N+]([O-])c1ccccn1
4.45	AttenGpKa training set	1	0	CSc1ccc[nH+]c1	CSc1cccnc1	mol3760	CSc1cccnc1
3.62	AttenGpKa training set	1	0	CSc1cccc[nH+]1	CSc1ccccn1	mol3759	CSc1ccccn1
5.97	AttenGpKa training set	1	0	CSc1cc[nH+]cc1	CSc1ccncc1	mol3761	CSc1ccncc1
9.82	AttenGpKa training set	0	-1	COc1cccc(=O)[nH]1	COc1cccc(=O)[n-]1	mol6452	COc1cccc(=O)[nH]1
1.43	AttenGpKa training set	1	0	C[n+]1ccc(S)cc1	C[n+]1ccc([S-])cc1	mol25056	C[n+]1ccc(S)cc1
-1.62	AttenGpKa training set	1	0	C[n+]1ccccc1S	C[n+]1ccccc1[S-]	mol12400	C[n+]1ccccc1S
2.27	AttenGpKa training set	1	0	C[n+]1cccc(S)c1	C[n+]1cccc([S-])c1	mol12399	C[n+]1cccc(S)c1
4.33	AttenGpKa training set	1	0	ClCc1cc[nH+]cc1	ClCc1ccncc1	mol25057	ClCc1ccncc1
4.69	AttenGpKa training set	1	0	ClCc1ccc[nH+]c1	ClCc1cccnc1	mol25058	ClCc1cccnc1
9.0	AttenGpKa training set	-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
13.0	AttenGpKa training set	-2	-3	O=c1cc(O)cc([O-])[n-]1,O=c1cc([O-])cc(O)[n-]1,O=c1cc([O-])cc([O-])[nH]1	O=c1cc([O-])cc([O-])[n-]1	mol9362	O=c1cc(O)cc(O)[nH]1
4.6	AttenGpKa training set	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
0.01	AttenGpKa training set	1	0	[OH+]=c1ccc(Cl)c[nH]1	O=c1ccc(Cl)c[nH]1	mol6398	O=c1ccc(Cl)c[nH]1
9.98	AttenGpKa training set	0	-1	O=c1ccc(Cl)c[nH]1	O=c1ccc(Cl)c[n-]1	mol6398	O=c1ccc(Cl)c[nH]1
7.84	AttenGpKa training set	0	-1	O=c1cccc(Cl)[nH]1	O=c1cccc(Cl)[n-]1	mol6399	O=c1cccc(Cl)[nH]1
-3.9	AttenGpKa training set	1	0	[OH+]=c1cccc(Cl)[nH]1	O=c1cccc(Cl)[nH]1	mol6399	O=c1cccc(Cl)[nH]1
-2.0	AttenGpKa training set	1	0	N#Cc1cccc(C#N)[nH+]1	N#Cc1cccc(C#N)n1	mol3661	N#Cc1cccc(C#N)n1
5.99	AttenGpKa training set	1	0	CC(C)(C)c1cc[nH+]cc1	CC(C)(C)c1ccncc1	mol3642	CC(C)(C)c1ccncc1
5.76	AttenGpKa training set	1	0	CC(C)(C)c1cccc[nH+]1	CC(C)(C)c1ccccn1	mol3640	CC(C)(C)c1ccccn1
5.82	AttenGpKa training set	1	0	CC(C)(C)c1ccc[nH+]c1	CC(C)(C)c1cccnc1	mol3641	CC(C)(C)c1cccnc1
5.87	AttenGpKa training set	1	0	CC(=O)Nc1cc[nH+]cc1	CC(=O)Nc1ccncc1	mol3599	CC(=O)Nc1ccncc1
4.445	AttenGpKa training set	1	0	CC(=O)Nc1ccc[nH+]c1	CC(=O)Nc1cccnc1	mol3598	CC(=O)Nc1cccnc1
3.8	AttenGpKa training set	1	0	CNC(=O)c1cc[nH+]cc1	CNC(=O)c1ccncc1	mol12989	CNC(=O)c1ccncc1
4.09	AttenGpKa training set	1	0	CC(=O)Nc1cccc[nH+]1	CC(=O)Nc1ccccn1	mol1258	CC(=O)Nc1ccccn1
2.4	AttenGpKa training set	1	0	CNC(=O)c1cccc[nH+]1	CNC(=O)c1ccccn1	mol12991	CNC(=O)c1ccccn1
3.45	AttenGpKa training set	2	1	C[NH+](C)Cc1cc[nH+]cc1	CN(C)Cc1cc[nH+]cc1,C[NH+](C)Cc1ccncc1	mol3690	CN(C)Cc1ccncc1
7.7	AttenGpKa training set	1	0	CN(C)Cc1cc[nH+]cc1,C[NH+](C)Cc1ccncc1	CN(C)Cc1ccncc1	mol3690	CN(C)Cc1ccncc1
3.23	AttenGpKa training set	2	1	C[NH+](C)Cc1ccc[nH+]c1	CN(C)Cc1ccc[nH+]c1,C[NH+](C)Cc1cccnc1	mol1268	CN(C)Cc1cccnc1
8.04	AttenGpKa training set	1	0	CN(C)Cc1ccc[nH+]c1,C[NH+](C)Cc1cccnc1	CN(C)Cc1cccnc1	mol1268	CN(C)Cc1cccnc1
2.64	AttenGpKa training set	2	1	C[NH+](C)Cc1cccc[nH+]1	CN(C)Cc1cccc[nH+]1,C[NH+](C)Cc1ccccn1	mol1267	CN(C)Cc1ccccn1
8.16	AttenGpKa training set	1	0	CN(C)Cc1cccc[nH+]1,C[NH+](C)Cc1ccccn1	CN(C)Cc1ccccn1	mol1267	CN(C)Cc1ccccn1
4.555	AttenGpKa training set	2	1	C[NH2+]CCc1cccc[nH+]1	C[NH2+]CCc1ccccn1,CNCCc1cccc[nH+]1	mol2440	CNCCc1ccccn1
10.075	AttenGpKa training set	1	0	C[NH2+]CCc1ccccn1,CNCCc1cccc[nH+]1	CNCCc1ccccn1	mol2440	CNCCc1ccccn1
2.64	AttenGpKa training set	1	0	CC(=O)Oc1cccc[nH+]1	CC(=O)Oc1ccccn1	mol25060	CC(=O)Oc1ccccn1
2.21	AttenGpKa training set	1	0	COC(=O)c1cccc[nH+]1	COC(=O)c1ccccn1	mol3739	COC(=O)c1ccccn1
3.26	AttenGpKa training set	1	0	CC(=O)Oc1ccc[nH+]c1	CC(=O)Oc1cccnc1	mol25061	CC(=O)Oc1cccnc1
3.13	AttenGpKa training set	1	0	COC(=O)c1ccc[nH+]c1	COC(=O)c1cccnc1	mol3741	COC(=O)c1cccnc1
-0.64	AttenGpKa training set	1	0	O=C(O)c1ccc(O)[nH+]c1	O=C([O-])c1ccc(O)[nH+]c1,O=C(O)c1ccc(O)nc1	mol9646	O=C(O)c1ccc(O)nc1
0.02	AttenGpKa training set	1	0	Nc1ccc[nH+]c1[N+](=O)[O-],[NH3+]c1cccnc1[N+](=O)[O-]	Nc1cccnc1[N+](=O)[O-]	mol25065	Nc1cccnc1[N+](=O)[O-]
-9.07	AttenGpKa training set	2	1	[NH3+]c1ccc[nH+]c1[N+](=O)[O-]	Nc1ccc[nH+]c1[N+](=O)[O-],[NH3+]c1cccnc1[N+](=O)[O-]	mol25065	Nc1cccnc1[N+](=O)[O-]
6.85	AttenGpKa training set	0	-1	O=c1ccc([N+](=O)[O-])c[nH]1	O=c1ccc([N+](=O)[O-])c[n-]1	mol6463	O=c1ccc([N+](=O)[O-])c[nH]1
-3.15	AttenGpKa training set	1	0	""	O=c1ccc([N+](=O)[O-])c[nH]1	mol6463	O=c1ccc([N+](=O)[O-])c[nH]1
3.56	AttenGpKa training set	1	0	Cc1c(O)c(O)cc[n+]1C	Cc1c([O-])c(O)cc[n+]1C,Cc1c(O)c([O-])cc[n+]1C	mol25067	Cc1c(O)c(O)cc[n+]1C
9.705	AttenGpKa training set	0	-1	Cc1c(O)c(=O)ccn1C	Cc1c([O-])c(=O)ccn1C	mol20048	Cc1c(O)c(=O)ccn1C
3.62	AttenGpKa training set	1	0	Cc1c(O)c(=[OH+])ccn1C	Cc1c(O)c(=O)ccn1C	mol20048	Cc1c(O)c(=O)ccn1C
5.16	AttenGpKa training set	1	0	CNc1ccc(Cl)c[nH+]1,C[NH2+]c1ccc(Cl)cn1	CNc1ccc(Cl)cn1	mol6404	CNc1ccc(Cl)cn1
-0.85	AttenGpKa training set	1	0	Clc1ccc[nH+]c1Cl	Clc1cccnc1Cl	mol6427	Clc1cccnc1Cl
-3.13	AttenGpKa training set	1	0	Clc1cccc(Cl)[nH+]1	Clc1cccc(Cl)n1	mol6428	Clc1cccc(Cl)n1
0.585	AttenGpKa training set	1	0	Clc1c[nH+]cc(Cl)c1	Clc1cncc(Cl)c1	mol6429	Clc1cncc(Cl)c1
6.0	AttenGpKa training set	1	0	CCCCCc1cccc[nH+]1	CCCCCc1ccccn1	mol3770	CCCCCc1ccccn1
2.01	AttenGpKa training set	1	0	CC(=O)N(C)c1cccc[nH+]1	CC(=O)N(C)c1ccccn1	mol1276	CC(=O)N(C)c1ccccn1
3.92	AttenGpKa training set	1	0	CN(C)C(=O)c1ccc[nH+]c1	CN(C)C(=O)c1cccnc1	mol25070	CN(C)C(=O)c1cccnc1
2.4	AttenGpKa training set	1	0	CCNC(=O)c1cccc[nH+]1	CCNC(=O)c1ccccn1	mol14172	CCNC(=O)c1ccccn1
4.79	AttenGpKa training set	1	0	CC(=O)Nc1cccc(C)[nH+]1	CC(=O)Nc1cccc(C)n1	mol25071	CC(=O)Nc1cccc(C)n1
3.52	AttenGpKa training set	1	0	CC(=O)N(C)c1ccc[nH+]c1	CC(=O)N(C)c1cccnc1	mol3748	CC(=O)N(C)c1cccnc1
4.62	AttenGpKa training set	1	0	CC(=O)N(C)c1cc[nH+]cc1	CC(=O)N(C)c1ccncc1	mol3749	CC(=O)N(C)c1ccncc1
3.52	AttenGpKa training set	2	1	C[NH+](C)CCc1cccc[nH+]1	CN(C)CCc1cccc[nH+]1,C[NH+](C)CCc1ccccn1	mol1265	CN(C)CCc1ccccn1
8.79	AttenGpKa training set	1	0	CN(C)CCc1cccc[nH+]1,C[NH+](C)CCc1ccccn1	CN(C)CCc1ccccn1	mol1265	CN(C)CCc1ccccn1
4.36	AttenGpKa training set	2	1	C[NH+](C)CCc1ccc[nH+]c1	C[NH+](C)CCc1cccnc1,CN(C)CCc1ccc[nH+]c1	mol2129	CN(C)CCc1cccnc1
8.9	AttenGpKa training set	1	0	C[NH+](C)CCc1cccnc1,CN(C)CCc1ccc[nH+]c1	CN(C)CCc1cccnc1	mol2129	CN(C)CCc1cccnc1
4.72	AttenGpKa training set	2	1	C[NH+](C)CCc1cc[nH+]cc1	CN(C)CCc1cc[nH+]cc1,C[NH+](C)CCc1ccncc1	mol1266	CN(C)CCc1ccncc1
8.74	AttenGpKa training set	1	0	CN(C)CCc1cc[nH+]cc1,C[NH+](C)CCc1ccncc1	CN(C)CCc1ccncc1	mol1266	CN(C)CCc1ccncc1
3.49	AttenGpKa training set	1	0	CCOC(=O)c1cc[nH+]cc1	CCOC(=O)c1ccncc1	mol3699	CCOC(=O)c1ccncc1
3.35	AttenGpKa training set	1	0	CCOC(=O)c1ccc[nH+]c1	CCOC(=O)c1cccnc1	mol3698	CCOC(=O)c1cccnc1
11.03	AttenGpKa training set	1	0	CC(=O)Nc1cc[n+](C)cc1	CC(=O)[N-]c1cc[n+](C)cc1,[CH2-][n+]1ccc(NC(C)=O)cc1	mol25072	CC(=O)Nc1cc[n+](C)cc1
7.12	AttenGpKa training set	1	0	CC(=O)Nc1cccc[n+]1C	[CH2-][n+]1ccccc1NC(C)=O,CC(=O)[N-]c1cccc[n+]1C	mol25073	CC(=O)Nc1cccc[n+]1C
3.24	AttenGpKa training set	2	1	C[N+](C)(C)Cc1cc[nH+]cc1	C[N+](C)(C)Cc1ccncc1	mol3810	C[N+](C)(C)Cc1ccncc1
2.69	AttenGpKa training set	2	1	C[N+](C)(C)Cc1cccc[nH+]1	C[N+](C)(C)Cc1ccccn1	mol3808	C[N+](C)(C)Cc1ccccn1
3.1	AttenGpKa training set	2	1	C[N+](C)(C)Cc1ccc[nH+]c1	C[N+](C)(C)Cc1cccnc1	mol3809	C[N+](C)(C)Cc1cccnc1
2.79	AttenGpKa training set	1	0	CNc1ccc([N+](=O)[O-])c[nH+]1,C[NH2+]c1ccc([N+](=O)[O-])cn1	CNc1ccc([N+](=O)[O-])cn1	mol6521	CNc1ccc([N+](=O)[O-])cn1
2.46	AttenGpKa training set	1	0	C[NH2+]c1ncccc1[N+](=O)[O-],CNc1[nH+]cccc1[N+](=O)[O-]	CNc1ncccc1[N+](=O)[O-]	mol6520	CNc1ncccc1[N+](=O)[O-]
9.54	AttenGpKa training set	0	-1	Cc1[nH+]cc(CO)c(C)c1[O-],Cc1ncc(CO)c(C)c1O	Cc1ncc(CO)c(C)c1[O-]	mol3721	Cc1ncc(CO)c(C)c1O
5.385	AttenGpKa training set	1	0	Cc1[nH+]cc(CO)c(C)c1O	Cc1[nH+]cc(CO)c(C)c1[O-],Cc1ncc(CO)c(C)c1O	mol3721	Cc1ncc(CO)c(C)c1O
6.15	AttenGpKa training set	1	0	OCc1c[nH+]cc(O)c1CO	OCc1cncc(O)c1CO,[O-]c1c[nH+]cc(CO)c1CO	mol25077	OCc1cncc(O)c1CO
5.35	AttenGpKa training set	1	0	c1ccc(-c2cc[nH+]cc2)cc1	c1ccc(-c2ccncc2)cc1	mol3773	c1ccc(-c2ccncc2)cc1
4.576666667	AttenGpKa training set	1	0	c1ccc(-c2cccc[nH+]2)cc1	c1ccc(-c2ccccn2)cc1	mol3771	c1ccc(-c2ccccn2)cc1
4.87	AttenGpKa training set	1	0	c1ccc(-c2ccc[nH+]c2)cc1	c1ccc(-c2cccnc2)cc1	mol3772	c1ccc(-c2cccnc2)cc1
4.36	AttenGpKa training set	1	0	c1ccc(-c2cccc[nH+]2)nc1	c1ccc(-c2ccccn2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
-0.2	AttenGpKa training set	2	1	c1ccc(-c2cccc[nH+]2)[nH+]c1	c1ccc(-c2cccc[nH+]2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
3.805	AttenGpKa training set	1	0	c1cc(-c2cc[nH+]cc2)ccn1	c1cc(-c2ccncc2)ccn1	mol3787	c1cc(-c2ccncc2)ccn1
5.035	AttenGpKa training set	1	0	c1cc(-c2cc[nH+]cc2)ccn1	c1cc(-c2ccncc2)ccn1	mol3787	c1cc(-c2ccncc2)ccn1
3.75	AttenGpKa training set	1	0	Brc1cc[nH+]cc1	Brc1ccncc1	mol3634	Brc1ccncc1
2.84	AttenGpKa training set	1	0	Brc1ccc[nH+]c1	Brc1cccnc1	mol3633	Brc1cccnc1
0.805	AttenGpKa training set	1	0	Brc1cccc[nH+]1	Brc1ccccn1	mol3632	Brc1ccccn1
-3.0	AttenGpKa training set	1	0	O=[N+]([O-])c1ccc(Cl)[nH+]c1	O=[N+]([O-])c1ccc(Cl)nc1	mol25078	O=[N+]([O-])c1ccc(Cl)nc1
5.87	AttenGpKa training set	1	0	Cc1ccc(-c2cccc[nH+]2)[nH]1	Cc1ccc(-c2ccccn2)[nH]1	mol25079	Cc1ccc(-c2ccccn2)[nH]1
5.42	AttenGpKa training set	1	0	Cc1ccc(-c2ccc[nH+]c2)[nH]1	Cc1ccc(-c2cccnc2)[nH]1	mol25080	Cc1ccc(-c2cccnc2)[nH]1
7.83	AttenGpKa training set	1	0	Cc1ccc(-c2cc[nH+]cc2)[nH]1	Cc1ccc(-c2ccncc2)[nH]1	mol25081	Cc1ccc(-c2ccncc2)[nH]1
3.06	AttenGpKa training set	0	-1	O=S(=O)([O-])c1ccc[nH+]c1,O=S(=O)(O)c1cccnc1	O=S(=O)([O-])c1cccnc1	mol3790	O=S(=O)(O)c1cccnc1
4.67	AttenGpKa training set	1	0	Cc1ccc(-c2ccc[nH+]c2)o1	Cc1ccc(-c2cccnc2)o1	mol25082	Cc1ccc(-c2cccnc2)o1
4.24	AttenGpKa training set	1	0	Cc1ccc(-c2cccc[nH+]2)o1	Cc1ccc(-c2ccccn2)o1	mol25083	Cc1ccc(-c2ccccn2)o1
5.7	AttenGpKa training set	1	0	Cc1ccc(-c2cc[nH+]cc2)o1	Cc1ccc(-c2ccncc2)o1	mol25084	Cc1ccc(-c2ccncc2)o1
2.67	AttenGpKa training set	1	0	[NH3+]c1ncc(Cl)cc1Cl,Nc1[nH+]cc(Cl)cc1Cl	Nc1ncc(Cl)cc1Cl	mol2519	Nc1ncc(Cl)cc1Cl
8.6	AttenGpKa training set	1	0	c1ccc(CN2CCCC2)[nH+]c1,c1ccc(C[NH+]2CCCC2)nc1	c1ccc(CN2CCCC2)nc1	mol1291	c1ccc(CN2CCCC2)nc1
2.99	AttenGpKa training set	2	1	c1ccc(C[NH+]2CCCC2)[nH+]c1	c1ccc(CN2CCCC2)[nH+]c1,c1ccc(C[NH+]2CCCC2)nc1	mol1291	c1ccc(CN2CCCC2)nc1
3.2	AttenGpKa training set	2	1	c1c[nH+]cc(C[NH+]2CCCC2)c1	c1c[nH+]cc(CN2CCCC2)c1,c1cncc(C[NH+]2CCCC2)c1	mol1292	c1cncc(CN2CCCC2)c1
8.4	AttenGpKa training set	1	0	c1c[nH+]cc(CN2CCCC2)c1,c1cncc(C[NH+]2CCCC2)c1	c1cncc(CN2CCCC2)c1	mol1292	c1cncc(CN2CCCC2)c1
3.09	AttenGpKa training set	2	1	C[NH+]1CCC[C@@H]1c1ccc[nH+]c1	CN1CCC[C@@H]1c1ccc[nH+]c1,C[NH+]1CCC[C@@H]1c1cccnc1	mol124	CN1CCCC1c1cccnc1
8.01	AttenGpKa training set	1	0	CN1CCC[C@@H]1c1ccc[nH+]c1,C[NH+]1CCC[C@@H]1c1cccnc1	CN1CCC[C@@H]1c1cccnc1	mol124	CN1CCCC1c1cccnc1
5.95	AttenGpKa training set	1	0	CCCCCCc1cccc[nH+]1	CCCCCCc1ccccn1	mol3714	CCCCCCc1ccccn1
8.53	AttenGpKa training set	1	0	c1cc(N2CCOCC2)cc[nH+]1,c1cc([NH+]2CCOCC2)ccn1	c1cc(N2CCOCC2)ccn1	mol12787	c1cc(N2CCOCC2)ccn1
3.11	AttenGpKa training set	2	1	CC[N+](C)(C)Cc1ccc[nH+]c1	CC[N+](C)(C)Cc1cccnc1	mol25087	CC[N+](C)(C)Cc1cccnc1
3.54	AttenGpKa training set	2	1	C[N+](C)(C)CCc1cccc[nH+]1	C[N+](C)(C)CCc1ccccn1	mol3806	C[N+](C)(C)CCc1ccccn1
4.35	AttenGpKa training set	2	1	C[N+](C)(C)CCc1ccc[nH+]c1	C[N+](C)(C)CCc1cccnc1	mol3807	C[N+](C)(C)CCc1cccnc1
8.7	AttenGpKa training set	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
4.23	AttenGpKa training set	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
3.81	AttenGpKa training set	1	0	CCc1c(O)c(O)cc[n+]1CC	CCc1c([O-])c(O)cc[n+]1CC,CCc1c(O)c([O-])cc[n+]1CC	mol25091	CCc1c(O)c(O)cc[n+]1CC
9.93	AttenGpKa training set	0	-1	CCc1c(O)c(=O)ccn1CC	CCc1c([O-])c(=O)ccn1CC	mol21088	CCc1c(O)c(=O)ccn1CC
4.99	AttenGpKa training set	1	0	Cc1[nH+]cc(CO)c(CO)c1O	Cc1[nH+]cc(CO)c(CO)c1[O-],Cc1ncc(CO)c(CO)c1O	mol5496	Cc1ncc(CO)c(CO)c1O
8.95	AttenGpKa training set	0	-1	Cc1[nH+]cc(CO)c(CO)c1[O-],Cc1ncc(CO)c(CO)c1O	Cc1ncc(CO)c(CO)c1[O-]	mol5496	Cc1ncc(CO)c(CO)c1O
5.13	AttenGpKa training set	1	0	c1ccc(Cc2cccc[nH+]2)cc1	c1ccc(Cc2ccccn2)cc1	mol3626	c1ccc(Cc2ccccn2)cc1
5.59	AttenGpKa training set	1	0	c1ccc(Cc2cc[nH+]cc2)cc1	c1ccc(Cc2ccncc2)cc1	mol6385	c1ccc(Cc2ccncc2)cc1
7.2	AttenGpKa training set	1	0	Nc1cc[nH+]cc1Br,[NH3+]c1ccncc1Br	Nc1ccncc1Br	mol3605	Nc1ccncc1Br
3.43	AttenGpKa training set	1	0	CS(=O)(=O)[NH2+]c1cccnc1,CS(=O)(=O)Nc1ccc[nH+]c1	CS(=O)(=O)Nc1cccnc1	mol3734	CS(=O)(=O)Nc1cccnc1
7.02	AttenGpKa training set	0	-1	CS(=O)(=O)Nc1cccnc1	CS(=O)(=O)[N-]c1cccnc1	mol3734	CS(=O)(=O)Nc1cccnc1
1.1	AttenGpKa training set	1	0	CS(=O)(=O)[NH2+]c1ccccn1,CS(=O)(=O)Nc1cccc[nH+]1	CS(=O)(=O)Nc1ccccn1	mol3733	CS(=O)(=O)Nc1ccccn1
8.02	AttenGpKa training set	0	-1	CS(=O)(=O)Nc1ccccn1	CS(=O)(=O)[N-]c1ccccn1	mol3733	CS(=O)(=O)Nc1ccccn1
3.64	AttenGpKa training set	1	0	CS(=O)(=O)[NH2+]c1ccncc1,CS(=O)(=O)Nc1cc[nH+]cc1	CS(=O)(=O)Nc1ccncc1	mol3735	CS(=O)(=O)Nc1ccncc1
9.07	AttenGpKa training set	0	-1	CS(=O)(=O)Nc1ccncc1	CS(=O)(=O)[N-]c1ccncc1	mol3735	CS(=O)(=O)Nc1ccncc1
5.68	AttenGpKa training set	1	0	Cc1ccc(-c2cc[nH+]cc2)s1	Cc1ccc(-c2ccncc2)s1	mol25096	Cc1ccc(-c2ccncc2)s1
3.99	AttenGpKa training set	1	0	Cc1ccc(-c2cccc[nH+]2)s1	Cc1ccc(-c2ccccn2)s1	mol25097	Cc1ccc(-c2ccccn2)s1
4.56	AttenGpKa training set	1	0	Cc1ccc(-c2ccc[nH+]c2)s1	Cc1ccc(-c2cccnc2)s1	mol25098	Cc1ccc(-c2cccnc2)s1
3.06	AttenGpKa training set	1	0	C[NH2+]c1ncc(Cl)cc1Cl,CNc1[nH+]cc(Cl)cc1Cl	CNc1ncc(Cl)cc1Cl	mol6438	CNc1ncc(Cl)cc1Cl
3.66	AttenGpKa training set	2	1	c1ccc(CC[NH+]2CCCC2)[nH+]c1	c1ccc(CCN2CCCC2)[nH+]c1,c1ccc(CC[NH+]2CCCC2)nc1	mol1288	c1ccc(CCN2CCCC2)nc1
9.43	AttenGpKa training set	1	0	c1ccc(CCN2CCCC2)[nH+]c1,c1ccc(CC[NH+]2CCCC2)nc1	c1ccc(CCN2CCCC2)nc1	mol1288	c1ccc(CCN2CCCC2)nc1
3.96	AttenGpKa training set	2	1	c1cc(C[NH+]2CCCCC2)cc[nH+]1	c1cc(CN2CCCCC2)cc[nH+]1,c1cc(C[NH+]2CCCCC2)ccn1	mol1286	c1cc(CN2CCCCC2)ccn1
7.92	AttenGpKa training set	1	0	c1cc(CN2CCCCC2)cc[nH+]1,c1cc(C[NH+]2CCCCC2)ccn1	c1cc(CN2CCCCC2)ccn1	mol1286	c1cc(CN2CCCCC2)ccn1
4.34	AttenGpKa training set	2	1	c1c[nH+]cc(CC[NH+]2CCCC2)c1	c1c[nH+]cc(CCN2CCCC2)c1,c1cncc(CC[NH+]2CCCC2)c1	mol1289	c1cncc(CCN2CCCC2)c1
9.32	AttenGpKa training set	1	0	c1c[nH+]cc(CCN2CCCC2)c1,c1cncc(CC[NH+]2CCCC2)c1	c1cncc(CCN2CCCC2)c1	mol1289	c1cncc(CCN2CCCC2)c1
4.71	AttenGpKa training set	2	1	c1cc(CC[NH+]2CCCC2)cc[nH+]1	c1cc(CC[NH+]2CCCC2)ccn1,c1cc(CCN2CCCC2)cc[nH+]1	mol1290	c1cc(CCN2CCCC2)ccn1
9.31	AttenGpKa training set	1	0	c1cc(CC[NH+]2CCCC2)ccn1,c1cc(CCN2CCCC2)cc[nH+]1	c1cc(CCN2CCCC2)ccn1	mol1290	c1cc(CCN2CCCC2)ccn1
2.67	AttenGpKa training set	2	1	c1ccc(C[NH+]2CCCCC2)[nH+]c1	c1ccc(C[NH+]2CCCCC2)nc1,c1ccc(CN2CCCCC2)[nH+]c1	mol2443	c1ccc(CN2CCCCC2)nc1
8.55	AttenGpKa training set	1	0	c1ccc(C[NH+]2CCCCC2)nc1,c1ccc(CN2CCCCC2)[nH+]c1	c1ccc(CN2CCCCC2)nc1	mol2443	c1ccc(CN2CCCCC2)nc1
3.22	AttenGpKa training set	2	1	c1c[nH+]cc(C[NH+]2CCCCC2)c1	c1cncc(C[NH+]2CCCCC2)c1,c1c[nH+]cc(CN2CCCCC2)c1	mol1285	c1cncc(CN2CCCCC2)c1
8.34	AttenGpKa training set	1	0	c1cncc(C[NH+]2CCCCC2)c1,c1c[nH+]cc(CN2CCCCC2)c1	c1cncc(CN2CCCCC2)c1	mol1285	c1cncc(CN2CCCCC2)c1
3.13	AttenGpKa training set	2	1	C[N+]1(Cc2ccc[nH+]c2)CCCC1	C[N+]1(Cc2cccnc2)CCCC1	mol3804	C[N+]1(Cc2cccnc2)CCCC1
3.15	AttenGpKa training set	2	1	C[N+]1(C)CCC[C@H]1c1ccc[nH+]c1	C[N+]1(C)CCC[C@H]1c1cccnc1	mol25100	C[N+]1(C)CCCC1c1cccnc1
3.12	AttenGpKa training set	2	1	CC[N+](C)(CC)Cc1ccc[nH+]c1	CC[N+](C)(CC)Cc1cccnc1	mol25101	CC[N+](C)(CC)Cc1cccnc1
10.0	AttenGpKa training set	-1	-2	Cc1ncc(CO)c(/C=N/O)c1[O-],Cc1[nH+]cc(CO)c(/C=N/[O-])c1[O-],Cc1ncc(CO)c(/C=N/[O-])c1O	Cc1ncc(CO)c(/C=N/[O-])c1[O-]	mol25102	Cc1ncc(CO)c(/C=N/O)c1O
8.1	AttenGpKa training set	0	-1	Cc1[nH+]cc(CO)c(/C=N/O)c1[O-],Cc1[nH+]cc(CO)c(/C=N/[O-])c1O,Cc1ncc(CO)c(/C=N/O)c1O,Cc1ncc(CO)c(/C=[NH+]/O)c1[O-]	Cc1ncc(CO)c(/C=N/O)c1[O-],Cc1[nH+]cc(CO)c(/C=N/[O-])c1[O-],Cc1ncc(CO)c(/C=N/[O-])c1O	mol25102	Cc1ncc(CO)c(/C=N/O)c1O
4.1	AttenGpKa training set	1	0	Cc1[nH+]cc(CO)c(/C=[NH+]/O)c1[O-],Cc1[nH+]cc(CO)c(/C=N/O)c1O,Cc1ncc(CO)c(/C=[NH+]/O)c1O	Cc1[nH+]cc(CO)c(/C=N/O)c1[O-],Cc1[nH+]cc(CO)c(/C=N/[O-])c1O,Cc1ncc(CO)c(/C=N/O)c1O,Cc1ncc(CO)c(/C=[NH+]/O)c1[O-]	mol25102	Cc1ncc(CO)c(/C=N/O)c1O
3.18	AttenGpKa training set	1	0	O=C(c1ccccc1)c1ccc[nH+]c1	O=C(c1ccccc1)c1cccnc1	mol6383	O=C(c1ccccc1)c1cccnc1
3.35	AttenGpKa training set	1	0	O=C(c1ccccc1)c1cc[nH+]cc1	O=C(c1ccccc1)c1ccncc1	mol6384	O=C(c1ccccc1)c1ccncc1
2.7	AttenGpKa training set	1	0	Cc1cc(O)c(O)c(C(N)=O)[n+]1C	Cc1cc(O)c([O-])c(C(N)=O)[n+]1C,Cc1cc([O-])c(O)c(C(N)=O)[n+]1C	mol25103	Cc1cc(O)c(O)c(C(N)=O)[n+]1C
8.34	AttenGpKa training set	0	-1	Cc1cc(=O)c(O)c(C(N)=O)n1C	Cc1cc(=O)c([O-])c(C(N)=O)n1C	mol25104	Cc1cc(=O)c(O)c(C(N)=O)n1C
8.85	AttenGpKa training set	0	-1	Cc1[nH+]cc(CO)c(C[S-])c1O,Cc1ncc(CO)c(CS)c1O,Cc1[nH+]cc(CO)c(CS)c1[O-]	Cc1ncc(CO)c(C[S-])c1O,Cc1ncc(CO)c(CS)c1[O-],Cc1[nH+]cc(CO)c(C[S-])c1[O-]	mol25105	Cc1ncc(CO)c(CS)c1O
4.45	AttenGpKa training set	1	0	Cc1[nH+]cc(CO)c(CS)c1O	Cc1[nH+]cc(CO)c(C[S-])c1O,Cc1ncc(CO)c(CS)c1O,Cc1[nH+]cc(CO)c(CS)c1[O-]	mol25105	Cc1ncc(CO)c(CS)c1O
5.14	AttenGpKa training set	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
-0.33	AttenGpKa training set	1	0	C[n+]1ccccc1NS(C)(=O)=O	C[n+]1ccccc1[N-]S(C)(=O)=O	mol25106	C[n+]1ccccc1NS(C)(=O)=O
1.73	AttenGpKa training set	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	AttenGpKa training set	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
3.42	AttenGpKa training set	1	0	C[n+]1ccc(NS(C)(=O)=O)cc1	C[n+]1ccc([N-]S(C)(=O)=O)cc1	mol25107	C[n+]1ccc(NS(C)(=O)=O)cc1
2.6	AttenGpKa training set	1	0	COc1c[nH+]cc(Br)c1	COc1cncc(Br)c1	mol6392	COc1cncc(Br)c1
4.55	AttenGpKa training set	1	0	C[n+]1cccc(NS(C)(=O)=O)c1	C[n+]1cccc([N-]S(C)(=O)=O)c1	mol25108	C[n+]1cccc(NS(C)(=O)=O)c1
4.31	AttenGpKa training set	2	1	c1c[nH+]cc(CC[NH+]2CCCCC2)c1	c1cncc(CC[NH+]2CCCCC2)c1,c1c[nH+]cc(CCN2CCCCC2)c1	mol2131	c1cncc(CCN2CCCCC2)c1
8.85	AttenGpKa training set	1	0	c1cncc(CC[NH+]2CCCCC2)c1,c1c[nH+]cc(CCN2CCCCC2)c1	c1cncc(CCN2CCCCC2)c1	mol2131	c1cncc(CCN2CCCCC2)c1
4.74	AttenGpKa training set	2	1	c1cc(CC[NH+]2CCCCC2)cc[nH+]1	c1cc(CCN2CCCCC2)cc[nH+]1,c1cc(CC[NH+]2CCCCC2)ccn1	mol1284	c1cc(CCN2CCCCC2)ccn1
9.1	AttenGpKa training set	1	0	c1cc(CCN2CCCCC2)cc[nH+]1,c1cc(CC[NH+]2CCCCC2)ccn1	c1cc(CCN2CCCCC2)ccn1	mol1284	c1cc(CCN2CCCCC2)ccn1
3.65	AttenGpKa training set	2	1	c1ccc(CC[NH+]2CCCCC2)[nH+]c1	c1ccc(CC[NH+]2CCCCC2)nc1,c1ccc(CCN2CCCCC2)[nH+]c1	mol1283	c1ccc(CCN2CCCCC2)nc1
9.33	AttenGpKa training set	1	0	c1ccc(CC[NH+]2CCCCC2)nc1,c1ccc(CCN2CCCCC2)[nH+]c1	c1ccc(CCN2CCCCC2)nc1	mol1283	c1ccc(CCN2CCCCC2)nc1
3.13	AttenGpKa training set	2	1	C[N+]1(Cc2ccc[nH+]c2)CCCCC1	C[N+]1(Cc2cccnc2)CCCCC1	mol3803	C[N+]1(Cc2cccnc2)CCCCC1
5.01	AttenGpKa training set	1	0	CC(C)(C)c1cccc(C(C)(C)C)[nH+]1	CC(C)(C)c1cccc(C(C)(C)C)n1	mol6414	CC(C)(C)c1cccc(C(C)(C)C)n1
6.25	AttenGpKa training set	1	0	Nc1ccc(/C=C/c2cc[nH+]cc2)cc1,[NH3+]c1ccc(/C=C/c2ccncc2)cc1	Nc1ccc(/C=C/c2ccncc2)cc1	mol25110	Nc1ccc(/C=C/c2ccncc2)cc1
2.77	AttenGpKa training set	1	0	CNC(=O)c1c(O)c(O)cc(C)[n+]1C	CNC(=O)c1c([O-])c(O)cc(C)[n+]1C,CNC(=O)c1c(O)c([O-])cc(C)[n+]1C	mol25111	CNC(=O)c1c(O)c(O)cc(C)[n+]1C
8.44	AttenGpKa training set	0	-1	CNC(=O)c1c(O)c(=O)cc(C)n1C	CNC(=O)c1c([O-])c(=O)cc(C)n1C	mol25112	CNC(=O)c1c(O)c(=O)cc(C)n1C
2.77	AttenGpKa training set	1	0	CNC(=O)c1c(O)c(=[OH+])cc(C)n1C,CNC(=[OH+])c1c(O)c(=O)cc(C)n1C	CNC(=O)c1c(O)c(=O)cc(C)n1C	mol25112	CNC(=O)c1c(O)c(=O)cc(C)n1C
3.8	AttenGpKa training set	1	0	O=C(Nc1ccc[nH+]c1)c1ccccc1	O=C(Nc1cccnc1)c1ccccc1	mol3623	O=C(Nc1cccnc1)c1ccccc1
3.33	AttenGpKa training set	1	0	O=C(Nc1cccc[nH+]1)c1ccccc1	O=C(Nc1ccccn1)c1ccccc1	mol3622	O=C(Nc1ccccn1)c1ccccc1
5.32	AttenGpKa training set	1	0	O=C(Nc1cc[nH+]cc1)c1ccccc1	O=C(Nc1ccncc1)c1ccccc1	mol3624	O=C(Nc1ccncc1)c1ccccc1
4.9	AttenGpKa training set	1	0	O=[N+]([O-])c1cccc(-c2cc[nH+]cc2)c1	O=[N+]([O-])c1cccc(-c2ccncc2)c1	mol3766	O=[N+]([O-])c1cccc(-c2ccncc2)c1
4.87	AttenGpKa training set	1	0	O=[N+]([O-])c1ccc(-c2cc[nH+]cc2)cc1	O=[N+]([O-])c1ccc(-c2ccncc2)cc1	mol3767	O=[N+]([O-])c1ccc(-c2ccncc2)cc1
3.63	AttenGpKa training set	1	0	O=[N+]([O-])c1ccc(-c2cccc[nH+]2)cc1	O=[N+]([O-])c1ccc(-c2ccccn2)cc1	mol3765	O=[N+]([O-])c1ccc(-c2ccccn2)cc1
3.23	AttenGpKa training set	1	0	c1ccc(CSc2cccc[nH+]2)cc1	c1ccc(CSc2ccccn2)cc1	mol3630	c1ccc(CSc2ccccn2)cc1
5.41	AttenGpKa training set	1	0	c1ccc(CSc2cc[nH+]cc2)cc1	c1ccc(CSc2ccncc2)cc1	mol3631	c1ccc(CSc2ccncc2)cc1
3.25	AttenGpKa training set	1	0	Ic1ccc[nH+]c1	Ic1cccnc1	mol3723	Ic1cccnc1
4.03	AttenGpKa training set	1	0	Ic1cc[nH+]cc1	Ic1ccncc1	mol3724	Ic1ccncc1
1.82	AttenGpKa training set	1	0	Ic1cccc[nH+]1	Ic1ccccn1	mol3722	Ic1ccccn1
2.56	AttenGpKa training set	1	0	CC1(C)OCCN1C(=O)c1ccc[nH+]c1	CC1(C)OCCN1C(=O)c1cccnc1	mol25115	CC1(C)OCCN1C(=O)c1cccnc1
3.66	AttenGpKa training set	1	0	CN(C(=O)c1ccccc1)c1ccc[nH+]c1	CN(C(=O)c1ccccc1)c1cccnc1	mol3751	CN(C(=O)c1ccccc1)c1cccnc1
4.68	AttenGpKa training set	1	0	CN(C(=O)c1ccccc1)c1cc[nH+]cc1	CN(C(=O)c1ccccc1)c1ccncc1	mol3752	CN(C(=O)c1ccccc1)c1ccncc1
1.44	AttenGpKa training set	1	0	CN(C(=O)c1ccccc1)c1cccc[nH+]1	CN(C(=O)c1ccccc1)c1ccccn1	mol1279	CN(C(=O)c1ccccc1)c1ccccn1
9.89	AttenGpKa training set	1	0	C[n+]1cccc(NC(=O)c2ccccc2)c1	C[n+]1cccc([N-]C(=O)c2ccccc2)c1	mol25116	C[n+]1cccc(NC(=O)c2ccccc2)c1
-5.5	AttenGpKa training set	1	0	Clc1cc(Cl)c(Cl)[nH+]c1Cl	Clc1cc(Cl)c(Cl)nc1Cl	mol6560	Clc1cc(Cl)c(Cl)nc1Cl
3.2	AttenGpKa training set	2	1	c1ccc(-c2ccc(-c3cccc[nH+]3)o2)[nH+]c1	c1ccc(-c2ccc(-c3cccc[nH+]3)o2)nc1	mol25118	c1ccc(-c2ccc(-c3ccccn3)o2)nc1
3.41	AttenGpKa training set	2	1	c1ccc(-c2ccc(-c3cccc[nH+]3)o2)[nH+]c1	c1ccc(-c2ccc(-c3cccc[nH+]3)o2)nc1	mol25118	c1ccc(-c2ccc(-c3ccccn3)o2)nc1
2.32	AttenGpKa training set	2	1	c1ccc(-c2ccc(-c3ccc[nH+]c3)o2)[nH+]c1	c1ccc(-c2ccc(-c3ccc[nH+]c3)o2)nc1,c1ccc(-c2ccc(-c3cccnc3)o2)[nH+]c1	mol25119	c1ccc(-c2ccc(-c3cccnc3)o2)nc1
3.66	AttenGpKa training set	2	1	c1ccc(-c2ccc(-c3ccc[nH+]c3)o2)[nH+]c1	c1ccc(-c2ccc(-c3ccc[nH+]c3)o2)nc1,c1ccc(-c2ccc(-c3cccnc3)o2)[nH+]c1	mol25119	c1ccc(-c2ccc(-c3cccnc3)o2)nc1
2.39	AttenGpKa training set	2	1	c1ccc(-c2ccc(-c3cc[nH+]cc3)o2)[nH+]c1	c1ccc(-c2ccc(-c3cc[nH+]cc3)o2)nc1,c1ccc(-c2ccc(-c3ccncc3)o2)[nH+]c1	mol25120	c1ccc(-c2ccc(-c3ccncc3)o2)nc1
4.51	AttenGpKa training set	1	0	c1ccc(-c2ccc(-c3cc[nH+]cc3)o2)nc1,c1ccc(-c2ccc(-c3ccncc3)o2)[nH+]c1	c1ccc(-c2ccc(-c3ccncc3)o2)nc1	mol25120	c1ccc(-c2ccc(-c3ccncc3)o2)nc1
2.69	AttenGpKa training set	1	0	Cc1cc(O)c(O)c(C(=O)NC(C)C)[n+]1C	Cc1cc(O)c([O-])c(C(=O)NC(C)C)[n+]1C,Cc1cc([O-])c(O)c(C(=O)NC(C)C)[n+]1C	mol25121	Cc1cc(O)c(O)c(C(=O)NC(C)C)[n+]1C
8.61	AttenGpKa training set	0	-1	Cc1cc(=O)c(O)c(C(=O)NC(C)C)n1C	Cc1cc(=O)c([O-])c(C(=O)NC(C)C)n1C	mol25122	Cc1cc(=O)c(O)c(C(=O)NC(C)C)n1C
2.67	AttenGpKa training set	1	0	Cc1cc(O)c(O)c(C(=O)NCCO)[n+]1C	Cc1cc([O-])c(O)c(C(=O)NCCO)[n+]1C,Cc1cc(O)c([O-])c(C(=O)NCCO)[n+]1C	mol25123	Cc1cc(O)c(O)c(C(=O)NCCO)[n+]1C
8.27	AttenGpKa training set	0	-1	Cc1cc(=O)c(O)c(C(=O)NCCO)n1C	Cc1cc(=O)c([O-])c(C(=O)NCCO)n1C	mol25124	Cc1cc(=O)c(O)c(C(=O)NCCO)n1C
0.82	AttenGpKa training set	1	0	Brc1c[nH+]cc(Br)c1	Brc1cncc(Br)c1	mol6411	Brc1cncc(Br)c1
2.59	AttenGpKa training set	2	1	c1ccc(-c2ccc(-c3cccc[nH+]3)s2)[nH+]c1	c1ccc(-c2ccc(-c3cccc[nH+]3)s2)nc1	mol25125	c1ccc(-c2ccc(-c3ccccn3)s2)nc1
2.92	AttenGpKa training set	2	1	c1ccc(-c2ccc(-c3cccc[nH+]3)s2)[nH+]c1	c1ccc(-c2ccc(-c3cccc[nH+]3)s2)nc1	mol25125	c1ccc(-c2ccc(-c3ccccn3)s2)nc1
3.06	AttenGpKa training set	2	1	c1ccc(-c2ccc(-c3ccc[nH+]c3)s2)[nH+]c1	c1ccc(-c2ccc(-c3cccnc3)s2)[nH+]c1,c1ccc(-c2ccc(-c3ccc[nH+]c3)s2)nc1	mol25126	c1ccc(-c2ccc(-c3cccnc3)s2)nc1
3.5	AttenGpKa training set	2	1	c1ccc(-c2ccc(-c3ccc[nH+]c3)s2)[nH+]c1	c1ccc(-c2ccc(-c3cccnc3)s2)[nH+]c1,c1ccc(-c2ccc(-c3ccc[nH+]c3)s2)nc1	mol25126	c1ccc(-c2ccc(-c3cccnc3)s2)nc1
2.98	AttenGpKa training set	2	1	c1ccc(-c2ccc(-c3cc[nH+]cc3)s2)[nH+]c1	c1ccc(-c2ccc(-c3cc[nH+]cc3)s2)nc1,c1ccc(-c2ccc(-c3ccncc3)s2)[nH+]c1	mol25127	c1ccc(-c2ccc(-c3ccncc3)s2)nc1
4.49	AttenGpKa training set	1	0	c1ccc(-c2ccc(-c3cc[nH+]cc3)s2)nc1,c1ccc(-c2ccc(-c3ccncc3)s2)[nH+]c1	c1ccc(-c2ccc(-c3ccncc3)s2)nc1	mol25127	c1ccc(-c2ccc(-c3ccncc3)s2)nc1
3.24	AttenGpKa training set	1	0	Cc1ccc(-c2cccc(-c3ccc(C)o3)[nH+]2)o1	Cc1ccc(-c2cccc(-c3ccc(C)o3)n2)o1	mol25128	Cc1ccc(-c2cccc(-c3ccc(C)o3)n2)o1
2.68	AttenGpKa training set	1	0	COCCNC(=O)c1c(O)c(O)cc(C)[n+]1C	COCCNC(=O)c1c([O-])c(O)cc(C)[n+]1C,COCCNC(=O)c1c(O)c([O-])cc(C)[n+]1C	mol25129	COCCNC(=O)c1c(O)c(O)cc(C)[n+]1C
8.44	AttenGpKa training set	0	-1	COCCNC(=O)c1c(O)c(=O)cc(C)n1C	COCCNC(=O)c1c([O-])c(=O)cc(C)n1C	mol25130	COCCNC(=O)c1c(O)c(=O)cc(C)n1C
5.52	AttenGpKa training set	1	0	Cc1[nH+]cc(CO)c(C)c1OCc1ccccc1	Cc1ncc(CO)c(C)c1OCc1ccccc1	mol3629	Cc1ncc(CO)c(C)c1OCc1ccccc1
10.77666667	AttenGpKa training set	-2	-3	Cc1ncc(COP(=O)([O-])O)c(CN)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(CN)c1O,Cc1ncc(COP(=O)([O-])[O-])c(C[NH3+])c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(CN)c1[O-]	Cc1ncc(COP(=O)([O-])[O-])c(CN)c1[O-]	mol5495	Cc1ncc(COP(=O)(O)O)c(CN)c1O
8.456666667	AttenGpKa training set	-1	-2	Cc1ncc(COP(=O)([O-])O)c(C[NH3+])c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(CN)c1O,Cc1ncc(COP(=O)(O)O)c(CN)c1[O-],Cc1ncc(COP(=O)([O-])O)c(CN)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(C[NH3+])c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(CN)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(C[NH3+])c1O	Cc1ncc(COP(=O)([O-])O)c(CN)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(CN)c1O,Cc1ncc(COP(=O)([O-])[O-])c(C[NH3+])c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(CN)c1[O-]	mol5495	Cc1ncc(COP(=O)(O)O)c(CN)c1O
5.71	AttenGpKa training set	0	-1	Cc1[nH+]cc(COP(=O)(O)O)c(CN)c1[O-],Cc1ncc(COP(=O)(O)O)c(CN)c1O,Cc1ncc(COP(=O)([O-])O)c(C[NH3+])c1O,Cc1ncc(COP(=O)(O)O)c(C[NH3+])c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(C[NH3+])c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(CN)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(C[NH3+])c1O	Cc1ncc(COP(=O)([O-])O)c(C[NH3+])c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(CN)c1O,Cc1ncc(COP(=O)(O)O)c(CN)c1[O-],Cc1ncc(COP(=O)([O-])O)c(CN)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(C[NH3+])c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(CN)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(C[NH3+])c1O	mol5495	Cc1ncc(COP(=O)(O)O)c(CN)c1O
3.375	AttenGpKa training set	1	0	Cc1[nH+]cc(COP(=O)(O)O)c(C[NH3+])c1[O-],Cc1ncc(COP(=O)(O)O)c(C[NH3+])c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(C[NH3+])c1O,Cc1[nH+]cc(COP(=O)(O)O)c(CN)c1O	Cc1[nH+]cc(COP(=O)(O)O)c(CN)c1[O-],Cc1ncc(COP(=O)(O)O)c(CN)c1O,Cc1ncc(COP(=O)([O-])O)c(C[NH3+])c1O,Cc1ncc(COP(=O)(O)O)c(C[NH3+])c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(C[NH3+])c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(CN)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(C[NH3+])c1O	mol5495	Cc1ncc(COP(=O)(O)O)c(CN)c1O
1.6	AttenGpKa training set	2	1	Cc1[nH+]cc(COP(=O)(O)O)c(C[NH3+])c1O	Cc1[nH+]cc(COP(=O)(O)O)c(C[NH3+])c1[O-],Cc1ncc(COP(=O)(O)O)c(C[NH3+])c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(C[NH3+])c1O,Cc1[nH+]cc(COP(=O)(O)O)c(CN)c1O	mol5495	Cc1ncc(COP(=O)(O)O)c(CN)c1O
-5.56	AttenGpKa training set	1	0	Clc1[nH+]c(Cl)c(Cl)c(Cl)c1Cl	Clc1nc(Cl)c(Cl)c(Cl)c1Cl	mol6535	Clc1nc(Cl)c(Cl)c(Cl)c1Cl
-1.7	AttenGpKa training set	1	0	O=[N+]([O-])c1ccc(I)[nH+]c1	O=[N+]([O-])c1ccc(I)nc1	mol25131	O=[N+]([O-])c1ccc(I)nc1
3.9	AttenGpKa training set	2	1	C[NH+](C)CC[NH+](Cc1ccccc1)c1ccccn1,CN(C)CC[NH+](Cc1ccccc1)c1cccc[nH+]1,C[NH+](C)CCN(Cc1ccccc1)c1cccc[nH+]1	C[NH+](C)CCN(Cc1ccccc1)c1ccccn1,CN(C)CC[NH+](Cc1ccccc1)c1ccccn1,CN(C)CCN(Cc1ccccc1)c1cccc[nH+]1	mol1261	CN(C)CCN(Cc1ccccc1)c1ccccn1
8.68	AttenGpKa training set	1	0	C[NH+](C)CCN(Cc1ccccc1)c1ccccn1,CN(C)CC[NH+](Cc1ccccc1)c1ccccn1,CN(C)CCN(Cc1ccccc1)c1cccc[nH+]1	CN(C)CCN(Cc1ccccc1)c1ccccn1	mol1261	CN(C)CCN(Cc1ccccc1)c1ccccn1
2.55	AttenGpKa training set	1	0	Cc1cc(O)c(O)c(C(=O)Nc2ccccc2)[n+]1C	Cc1cc(O)c([O-])c(C(=O)Nc2ccccc2)[n+]1C,Cc1cc([O-])c(O)c(C(=O)Nc2ccccc2)[n+]1C	mol25132	Cc1cc(O)c(O)c(C(=O)Nc2ccccc2)[n+]1C
8.1	AttenGpKa training set	0	-1	Cc1cc(=O)c(O)c(C(=O)Nc2ccccc2)n1C	Cc1cc(=O)c([O-])c(C(=O)Nc2ccccc2)n1C	mol25133	Cc1cc(=O)c(O)c(C(=O)Nc2ccccc2)n1C
2.25	AttenGpKa training set	2	1	Cc1cc(O)c(O)c(C(=O)Nc2cccc[nH+]2)[n+]1C	Cc1cc([O-])c(O)c(C(=O)Nc2cccc[nH+]2)[n+]1C,Cc1cc(O)c(O)c(C(=O)Nc2ccccn2)[n+]1C,Cc1cc(O)c([O-])c(C(=O)Nc2cccc[nH+]2)[n+]1C	mol25134	Cc1cc(O)c(O)c(C(=O)Nc2ccccn2)[n+]1C
3.9	AttenGpKa training set	1	0	Cc1cc(=O)c(O)c(C(=O)Nc2cccc[nH+]2)n1C	Cc1cc(=O)c(O)c(C(=O)Nc2ccccn2)n1C,Cc1cc(=O)c([O-])c(C(=O)Nc2cccc[nH+]2)n1C	mol25135	Cc1cc(=O)c(O)c(C(=O)Nc2ccccn2)n1C
7.94	AttenGpKa training set	0	-1	Cc1cc(=O)c(O)c(C(=O)Nc2ccccn2)n1C,Cc1cc(=O)c([O-])c(C(=O)Nc2cccc[nH+]2)n1C	Cc1cc(=O)c([O-])c(C(=O)Nc2ccccn2)n1C	mol25135	Cc1cc(=O)c(O)c(C(=O)Nc2ccccn2)n1C
10.0	AttenGpKa training set	-3	-4	Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=N/[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/[O-])c1O	Cc1ncc(COP(=O)([O-])[O-])c(/C=N/[O-])c1[O-]	mol25136	Cc1ncc(COP(=O)(O)O)c(/C=N/O)c1O
8.6	AttenGpKa training set	-2	-3	Cc1ncc(COP(=O)(O)O)c(/C=N/[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/O)c1O,Cc1ncc(COP(=O)([O-])O)c(/C=N/O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/[O-])c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=N/[O-])c1O	Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=N/[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/[O-])c1O	mol25136	Cc1ncc(COP(=O)(O)O)c(/C=N/O)c1O
6.1	AttenGpKa training set	-1	-2	Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/O)c1[O-],Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/[O-])c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=N/[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/O)c1O,Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/O)c1O,Cc1ncc(COP(=O)([O-])O)c(/C=N/O)c1O,Cc1ncc(COP(=O)(O)O)c(/C=N/O)c1[O-]	Cc1ncc(COP(=O)(O)O)c(/C=N/[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/O)c1O,Cc1ncc(COP(=O)([O-])O)c(/C=N/O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/[O-])c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=N/[O-])c1O	mol25136	Cc1ncc(COP(=O)(O)O)c(/C=N/O)c1O
3.7	AttenGpKa training set	0	-1	Cc1ncc(COP(=O)(O)O)c(/C=N/O)c1O,Cc1ncc(COP(=O)(O)O)c(/C=[NH+]/O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/O)c1O,Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/O)c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=[NH+]/O)c1[O-],Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/O)c1O,Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/O)c1[O-]	Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/O)c1[O-],Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/[O-])c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=N/[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/O)c1O,Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/O)c1O,Cc1ncc(COP(=O)([O-])O)c(/C=N/O)c1O,Cc1ncc(COP(=O)(O)O)c(/C=N/O)c1[O-]	mol25136	Cc1ncc(COP(=O)(O)O)c(/C=N/O)c1O
2.5	AttenGpKa training set	0	-1	Cc1ncc(COP(=O)(O)O)c(/C=N/O)c1O,Cc1ncc(COP(=O)(O)O)c(/C=[NH+]/O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/O)c1O,Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/O)c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=[NH+]/O)c1[O-],Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/O)c1O,Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/O)c1[O-]	Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/O)c1[O-],Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/[O-])c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=N/[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/O)c1O,Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/O)c1O,Cc1ncc(COP(=O)([O-])O)c(/C=N/O)c1O,Cc1ncc(COP(=O)(O)O)c(/C=N/O)c1[O-]	mol25136	Cc1ncc(COP(=O)(O)O)c(/C=N/O)c1O
4.2	AttenGpKa training set	1	0	C(=C/c1ccco1)\c1cccc(/C=C/c2ccco2)[nH+]1	C(=C/c1ccco1)\c1cccc(/C=C/c2ccco2)n1	mol25137	C(=C/c1ccco1)\c1cccc(/C=C/c2ccco2)n1
2.68	AttenGpKa training set	1	0	Cc1ccc(-c2cccc(-c3ccc(C)s3)[nH+]2)s1	Cc1ccc(-c2cccc(-c3ccc(C)s3)n2)s1	mol25138	Cc1ccc(-c2cccc(-c3ccc(C)s3)n2)s1
2.62	AttenGpKa training set	1	0	Cc1cc(O)c(O)c(C(=O)NCc2ccccc2)[n+]1C	Cc1cc([O-])c(O)c(C(=O)NCc2ccccc2)[n+]1C,Cc1cc(O)c([O-])c(C(=O)NCc2ccccc2)[n+]1C	mol25139	Cc1cc(O)c(O)c(C(=O)NCc2ccccc2)[n+]1C
8.34	AttenGpKa training set	0	-1	Cc1cc(=O)c(O)c(C(=O)NCc2ccccc2)n1C	Cc1cc(=O)c([O-])c(C(=O)NCc2ccccc2)n1C	mol25140	Cc1cc(=O)c(O)c(C(=O)NCc2ccccc2)n1C
4.3	AttenGpKa training set	1	0	C(=C/c1cccc(/C=C/c2ccccc2)[nH+]1)\c1ccccc1	C(=C/c1cccc(/C=C/c2ccccc2)n1)\c1ccccc1	mol25141	C(=C/c1cccc(/C=C/c2ccccc2)n1)\c1ccccc1
-1.1	AttenGpKa training set	3	2	C(=C/c1cccc(/C=C/c2cccc[nH+]2)[nH+]1)\c1cccc[nH+]1	C(=C/c1cccc(/C=C/c2cccc[nH+]2)[nH+]1)\c1ccccn1,C(=C/c1cccc[nH+]1)\c1cccc(/C=C/c2cccc[nH+]2)n1	mol25142	C(=C/c1cccc(/C=C/c2ccccn2)n1)\c1ccccn1
0.9	AttenGpKa training set	3	2	C(=C/c1cccc(/C=C/c2cccc[nH+]2)[nH+]1)\c1cccc[nH+]1	C(=C/c1cccc(/C=C/c2cccc[nH+]2)[nH+]1)\c1ccccn1,C(=C/c1cccc[nH+]1)\c1cccc(/C=C/c2cccc[nH+]2)n1	mol25142	C(=C/c1cccc(/C=C/c2ccccn2)n1)\c1ccccn1
4.9	AttenGpKa training set	2	1	C(=C/c1cccc(/C=C/c2cccc[nH+]2)[nH+]1)\c1ccccn1,C(=C/c1cccc[nH+]1)\c1cccc(/C=C/c2cccc[nH+]2)n1	C(=C/c1cccc(/C=C/c2cccc[nH+]2)n1)\c1ccccn1,C(=C/c1cccc(/C=C/c2ccccn2)[nH+]1)\c1ccccn1	mol25142	C(=C/c1cccc(/C=C/c2ccccn2)n1)\c1ccccn1
4.0	AttenGpKa training set	1	0	C(=C/c1cccs1)\c1cccc(/C=C/c2cccs2)[nH+]1	C(=C/c1cccs1)\c1cccc(/C=C/c2cccs2)n1	mol25143	C(=C/c1cccs1)\c1cccc(/C=C/c2cccs2)n1
2.92	AttenGpKa training set	1	0	CC1(C)OC[C@@H](C(=O)c2ccccc2)N1C(=O)c1ccc[nH+]c1	CC1(C)OC[C@@H](C(=O)c2ccccc2)N1C(=O)c1cccnc1	mol25144	CC1(C)OCC(C(=O)c2ccccc2)N1C(=O)c1cccnc1
-3.1	AttenGpKa training set	3	2	C(=C/c1[nH+]ccs1)\c1cccc(/C=C/c2[nH+]ccs2)[nH+]1	C(=C/c1[nH+]ccs1)\c1cccc(/C=C/c2[nH+]ccs2)n1,C(=C/c1nccs1)\c1cccc(/C=C/c2[nH+]ccs2)[nH+]1	mol25145	C(=C/c1nccs1)\c1cccc(/C=C/c2nccs2)n1
1.1	AttenGpKa training set	2	1	C(=C/c1[nH+]ccs1)\c1cccc(/C=C/c2[nH+]ccs2)n1,C(=C/c1nccs1)\c1cccc(/C=C/c2[nH+]ccs2)[nH+]1	C(=C/c1nccs1)\c1cccc(/C=C/c2[nH+]ccs2)n1,C(=C/c1nccs1)\c1cccc(/C=C/c2nccs2)[nH+]1	mol25145	C(=C/c1nccs1)\c1cccc(/C=C/c2nccs2)n1
2.8	AttenGpKa training set	1	0	C(=C/c1nccs1)\c1cccc(/C=C/c2[nH+]ccs2)n1,C(=C/c1nccs1)\c1cccc(/C=C/c2nccs2)[nH+]1	C(=C/c1nccs1)\c1cccc(/C=C/c2nccs2)n1	mol25145	C(=C/c1nccs1)\c1cccc(/C=C/c2nccs2)n1
-1.07	AttenGpKa training set	1	0	Brc1cc[nH+]c(Br)c1Br	Brc1ccnc(Br)c1Br	mol6586	Brc1ccnc(Br)c1Br
0.45	AttenGpKa training set	1	0	Brc1c[nH+]cc(Br)c1Br	Brc1cncc(Br)c1Br	mol6589	Brc1cncc(Br)c1Br
-3.36	AttenGpKa training set	1	0	Brc1cc(Br)[nH+]c(Br)c1	Brc1cc(Br)nc(Br)c1	mol6588	Brc1cc(Br)nc(Br)c1
-3.81	AttenGpKa training set	1	0	Brc1ccc(Br)c(Br)[nH+]1	Brc1ccc(Br)c(Br)n1	mol6587	Brc1ccc(Br)c(Br)n1
5.97	AttenGpKa training set	1	0	Nc1ccc(/C=C/c2cccc(/C=C/c3ccc([NH3+])cc3)n2)cc1,Nc1ccc(/C=C/c2cccc(/C=C/c3ccc(N)cc3)[nH+]2)cc1	Nc1ccc(/C=C/c2cccc(/C=C/c3ccc(N)cc3)n2)cc1	mol25146	Nc1ccc(/C=C/c2cccc(/C=C/c3ccc(N)cc3)n2)cc1
2.17	AttenGpKa training set	1	0	C[NH+]1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,CN1C(C(=O)Nc2cccc[nH+]2)=C(O)c2ccccc2S1(=O)=O,C[NH+]1C(C(=O)Nc2cccc[nH+]2)=C([O-])c2ccccc2S1(=O)=O	CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,CN1C(C(=O)Nc2cccc[nH+]2)=C([O-])c2ccccc2S1(=O)=O,C[NH+]1C(C(=O)Nc2ccccn2)=C([O-])c2ccccc2S1(=O)=O	mol618	CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O
5.3	AttenGpKa training set	0	-1	CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,CN1C(C(=O)Nc2cccc[nH+]2)=C([O-])c2ccccc2S1(=O)=O,C[NH+]1C(C(=O)Nc2ccccn2)=C([O-])c2ccccc2S1(=O)=O	CN1C(C(=O)Nc2ccccn2)=C([O-])c2ccccc2S1(=O)=O	mol618	CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O
1.1	AttenGpKa training set	1	0	C[NH+]1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O,C[NH+]1C(C(=O)Nc2cccc[nH+]2)=C([O-])c2sccc2S1(=O)=O,CN1C(C(=O)Nc2cccc[nH+]2)=C(O)c2sccc2S1(=O)=O	CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O,C[NH+]1C(C(=O)Nc2ccccn2)=C([O-])c2sccc2S1(=O)=O,CN1C(C(=O)Nc2cccc[nH+]2)=C([O-])c2sccc2S1(=O)=O	mol17450	CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O
5.3	AttenGpKa training set	0	-1	CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O,C[NH+]1C(C(=O)Nc2ccccn2)=C([O-])c2sccc2S1(=O)=O,CN1C(C(=O)Nc2cccc[nH+]2)=C([O-])c2sccc2S1(=O)=O	CN1C(C(=O)Nc2ccccn2)=C([O-])c2sccc2S1(=O)=O	mol17450	CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O
4.08	AttenGpKa training set	1	0	Cc1ncc(CO)c(CSSCc2c(CO)c[nH+]c(C)c2O)c1O,Cc1[nH+]cc(CO)c(CSSCc2c(CO)c[nH+]c(C)c2O)c1[O-]	Cc1ncc(CO)c(CSSCc2c(CO)c[nH+]c(C)c2O)c1[O-],Cc1ncc(CO)c(CSSCc2c(CO)cnc(C)c2O)c1O,Cc1ncc(CO)c(CSSCc2c(CO)c[nH+]c(C)c2[O-])c1O,Cc1[nH+]cc(CO)c(CSSCc2c(CO)c[nH+]c(C)c2[O-])c1[O-]	mol25148	Cc1ncc(CO)c(CSSCc2c(CO)cnc(C)c2O)c1O
-4.9	AttenGpKa training set	1	0	Brc1cc(Br)c(Br)[nH+]c1Br	Brc1cc(Br)c(Br)nc1Br	mol6558	Brc1cc(Br)c(Br)nc1Br
-2.47	AttenGpKa training set	1	0	Brc1c[nH+]c(Br)c(Br)c1Br	Brc1cnc(Br)c(Br)c1Br	mol6557	Brc1cnc(Br)c(Br)c1Br
-5.23	AttenGpKa training set	1	0	Brc1[nH+]c(Br)c(Br)c(Br)c1Br	Brc1nc(Br)c(Br)c(Br)c1Br	mol6533	Brc1nc(Br)c(Br)c(Br)c1Br
0.675	AttenGpKa training set	1	0	O[n+]1ccccc1	[O-][n+]1ccccc1	mol16039	O[n+]1ccccc1
1.03	AttenGpKa training set	1	0	Cc1cccc[n+]1O	Cc1cccc[n+]1[O-]	mol25157	Cc1cccc[n+]1O
1.0	AttenGpKa training set	1	0	Cc1ccc[n+](O)c1	Cc1ccc[n+]([O-])c1	mol12419	Cc1ccc[n+](O)c1
1.29	AttenGpKa training set	1	0	Cc1cc[n+](O)cc1	Cc1cc[n+]([O-])cc1	mol12420	Cc1cc[n+](O)cc1
2.67	AttenGpKa training set	1	0	Nc1cccc[n+]1O,[NH3+]c1cccc[n+]1[O-]	Nc1cccc[n+]1[O-]	mol12391	Nc1cccc[n+]1O
-2.1	AttenGpKa training set	2	1	[NH3+]c1ccc[n+](O)c1	Nc1ccc[n+](O)c1,[NH3+]c1ccc[n+]([O-])c1	mol25159	Nc1ccc[n+](O)c1
1.47	AttenGpKa training set	1	0	Nc1ccc[n+](O)c1,[NH3+]c1ccc[n+]([O-])c1	[NH-]c1ccc[n+](O)c1,Nc1ccc[n+]([O-])c1	mol25159	Nc1ccc[n+](O)c1
0.875	AttenGpKa training set	1	0	Oc1ccc[n+](O)c1	[O-]c1ccc[n+](O)c1,[O-][n+]1cccc(O)c1	mol25160	Oc1ccc[n+](O)c1
6.416666667	AttenGpKa training set	0	-1	[O-]c1ccc[n+](O)c1,[O-][n+]1cccc(O)c1	[O-]c1ccc[n+]([O-])c1	mol12404	[O-][n+]1cccc(O)c1
-0.85	AttenGpKa training set	1	0	Oc1cccc[n+]1O	[O-]c1cccc[n+]1O,[O-][n+]1ccccc1O	mol12407	Oc1cccc[n+]1O
5.975	AttenGpKa training set	0	-1	[O-]c1cccc[n+]1O,[O-][n+]1ccccc1O	[O-]c1cccc[n+]1[O-]	mol3835	[O-][n+]1ccccc1O
5.83	AttenGpKa training set	0	-1	[O-][n+]1ccc(O)cc1,[O-]c1cc[n+](O)cc1	[O-]c1cc[n+]([O-])cc1	mol1297	[O-][n+]1ccc(O)cc1
2.405	AttenGpKa training set	1	0	Oc1cc[n+](O)cc1	[O-][n+]1ccc(O)cc1,[O-]c1cc[n+](O)cc1	mol12409	Oc1cc[n+](O)cc1
-2.08	AttenGpKa training set	1	0	N#Cc1cccc[n+]1O	N#Cc1cccc[n+]1[O-]	mol25161	N#Cc1cccc[n+]1O
-0.996666667	AttenGpKa training set	1	0	N#Cc1cc[n+](O)cc1	N#Cc1cc[n+]([O-])cc1	mol25162	N#Cc1cc[n+](O)cc1
1.02	AttenGpKa training set	1	0	Cc1cccc(C)[n+]1O	Cc1cccc(C)[n+]1[O-]	mol25163	Cc1cccc(C)[n+]1O
3.85	AttenGpKa training set	1	0	CNc1cc[n+](O)cc1,C[NH2+]c1cc[n+]([O-])cc1	CNc1cc[n+]([O-])cc1	mol13625	CNc1cc[n+](O)cc1
2.61	AttenGpKa training set	1	0	CNc1cccc[n+]1O,C[NH2+]c1cccc[n+]1[O-]	CNc1cccc[n+]1[O-]	mol13622	CNc1cccc[n+]1O
2.05	AttenGpKa training set	1	0	COc1cc[n+](O)cc1	COc1cc[n+]([O-])cc1	mol13641	COc1cc[n+](O)cc1
1.23	AttenGpKa training set	1	0	COc1cccc[n+]1O	COc1cccc[n+]1[O-]	mol13640	COc1cccc[n+]1O
10.5	AttenGpKa training set	0	-1	[O-][n+]1ccc(NO)cc1,[O-]Nc1cc[n+](O)cc1	[O-]Nc1cc[n+]([O-])cc1	mol25165	[O-][n+]1ccc(NO)cc1
3.32	AttenGpKa training set	1	0	[O-][n+]1ccc([NH2+]O)cc1,ONc1cc[n+](O)cc1	[O-][n+]1ccc(NO)cc1,[O-]Nc1cc[n+](O)cc1	mol25166	ONc1cc[n+](O)cc1
-1.3	AttenGpKa training set	1	0	CO[n+]1ccccc1O	CO[n+]1ccccc1[O-]	mol13639	CO[n+]1ccccc1O
2.57	AttenGpKa training set	1	0	CO[n+]1ccc(O)cc1	CO[n+]1ccc([O-])cc1	mol13638	CO[n+]1ccc(O)cc1
0.33	AttenGpKa training set	1	0	O[n+]1ccc(Cl)cc1	[O-][n+]1ccc(Cl)cc1	mol25167	O[n+]1ccc(Cl)cc1
-0.13	AttenGpKa training set	1	0	O[n+]1cccc(Cl)c1	[O-][n+]1cccc(Cl)c1	mol25168	O[n+]1cccc(Cl)c1
-0.77	AttenGpKa training set	1	0	O[n+]1ccccc1Cl	[O-][n+]1ccccc1Cl	mol25169	O[n+]1ccccc1Cl
-0.45	AttenGpKa training set	1	0	CC(=O)c1cccc[n+]1O	CC(=O)c1cccc[n+]1[O-]	mol25170	CC(=O)c1cccc[n+]1O
-0.47	AttenGpKa training set	1	0	CC(=O)c1cc[n+](O)cc1	CC(=O)c1cc[n+]([O-])cc1	mol25171	CC(=O)c1cc[n+](O)cc1
1.99	AttenGpKa training set	1	0	Cc1cc(C)[n+](O)c(C)c1	Cc1cc(C)[n+]([O-])c(C)c1	mol25172	Cc1cc(C)[n+](O)c(C)c1
2.27	AttenGpKa training set	1	0	CN(C)c1cccc[n+]1O,C[NH+](C)c1cccc[n+]1[O-]	CN(C)c1cccc[n+]1[O-]	mol13001	CN(C)c1cccc[n+]1O
-4.9	AttenGpKa training set	2	1	C[NH+](C)c1cccc[n+]1O	CN(C)c1cccc[n+]1O,C[NH+](C)c1cccc[n+]1[O-]	mol13001	CN(C)c1cccc[n+]1O
2.735	AttenGpKa training set	0	-1	O=C([O-])c1ccc[n+](O)c1,O=C(O)c1ccc[n+]([O-])c1	O=C([O-])c1ccc[n+]([O-])c1	mol2133	O=C(O)c1ccc[n+]([O-])c1
0.09	AttenGpKa training set	1	0	O=C(O)c1ccc[n+](O)c1	O=C([O-])c1ccc[n+](O)c1,O=C(O)c1ccc[n+]([O-])c1	mol25173	O=C(O)c1ccc[n+](O)c1
3.545	AttenGpKa training set	0	-1	O=C([O-])c1cccc[n+]1O,O=C(O)c1cccc[n+]1[O-]	O=C([O-])c1cccc[n+]1[O-]	mol9648	O=C(O)c1cccc[n+]1[O-]
2.86	AttenGpKa training set	0	-1	O=C(O)c1cc[n+]([O-])cc1,O=C([O-])c1cc[n+](O)cc1	O=C([O-])c1cc[n+]([O-])cc1	mol1296	O=C(O)c1cc[n+]([O-])cc1
-0.48	AttenGpKa training set	1	0	O=C(O)c1cc[n+](O)cc1	O=C(O)c1cc[n+]([O-])cc1,O=C([O-])c1cc[n+](O)cc1	mol13086	O=C(O)c1cc[n+](O)cc1
1.995	AttenGpKa training set	1	0	CCOc1cc[n+](O)cc1	CCOc1cc[n+]([O-])cc1	mol25174	CCOc1cc[n+](O)cc1
1.18	AttenGpKa training set	1	0	CCOc1cccc[n+]1O	CCOc1cccc[n+]1[O-]	mol13056	CCOc1cccc[n+]1O
-1.496666667	AttenGpKa training set	1	0	O=[N+]([O-])c1cc[n+](O)cc1	O=[N+]([O-])c1cc[n+]([O-])cc1	mol13010	O=[N+]([O-])c1cc[n+](O)cc1
-2.71	AttenGpKa training set	1	0	O=[N+]([O-])c1cccc[n+]1O	O=[N+]([O-])c1cccc[n+]1[O-]	mol25176	O=[N+]([O-])c1cccc[n+]1O
-1.093333333	AttenGpKa training set	1	0	O=[N+]([O-])c1ccc[n+](O)c1	O=[N+]([O-])c1ccc[n+]([O-])c1	mol25177	O=[N+]([O-])c1ccc[n+](O)c1
10.0	AttenGpKa training set	0	-1	Cc1c[n+](O)ccc1N[O-],Cc1c[n+]([O-])ccc1NO	Cc1c[n+]([O-])ccc1N[O-]	mol25178	Cc1c[n+]([O-])ccc1NO
3.38	AttenGpKa training set	1	0	Cc1c[n+](O)ccc1NO,Cc1c[n+]([O-])ccc1[NH2+]O	Cc1c[n+](O)ccc1N[O-],Cc1c[n+]([O-])ccc1NO	mol25179	Cc1c[n+](O)ccc1NO
3.45	AttenGpKa training set	1	0	COc1cc(C)[n+](O)c(C)c1	COc1cc(C)[n+]([O-])c(C)c1	mol25180	COc1cc(C)[n+](O)c(C)c1
3.98	AttenGpKa training set	0	-1	Nc1cc[n+]([O-])cc1C(=O)O,Nc1cc[n+](O)cc1C(=O)[O-],[NH3+]c1cc[n+]([O-])cc1C(=O)[O-]	Nc1cc[n+]([O-])cc1C(=O)[O-]	mol9694	Nc1cc[n+]([O-])cc1C(=O)O
3.08	AttenGpKa training set	0	-1	O=C(O)c1c[n+](O)ccc1[O-],O=C([O-])c1c[n+](O)ccc1O,O=C(O)c1c[n+]([O-])ccc1O	O=C([O-])c1c[n+]([O-])ccc1O,O=C([O-])c1c[n+](O)ccc1[O-],O=C(O)c1c[n+]([O-])ccc1[O-]	mol9658	O=C(O)c1c[n+]([O-])ccc1O
0.61	AttenGpKa training set	1	0	Cc1cc(Cl)cc(C)[n+]1O	Cc1cc(Cl)cc(C)[n+]1[O-]	mol25183	Cc1cc(Cl)cc(C)[n+]1O
-0.94	AttenGpKa training set	1	0	O[n+]1cc(Cl)cc(Cl)c1	[O-][n+]1cc(Cl)cc(Cl)c1	mol25185	O[n+]1cc(Cl)cc(Cl)c1
-1.54	AttenGpKa training set	1	0	Cc1cc([N+](=O)[O-])cc(C)[n+]1O	Cc1cc([N+](=O)[O-])cc(C)[n+]1[O-]	mol25186	Cc1cc([N+](=O)[O-])cc(C)[n+]1O
3.69	AttenGpKa training set	0	-1	COc1cc[n+]([O-])c(C(=O)O)c1,COc1cc[n+](O)c(C(=O)[O-])c1	COc1cc[n+]([O-])c(C(=O)[O-])c1	mol10167	COc1cc[n+]([O-])c(C(=O)O)c1
2.88	AttenGpKa training set	0	-1	COc1cc[n+]([O-])cc1C(=O)O,COc1cc[n+](O)cc1C(=O)[O-]	COc1cc[n+]([O-])cc1C(=O)[O-]	mol10168	COc1cc[n+]([O-])cc1C(=O)O
0.882666667	AttenGpKa training set	1	0	O[n+]1ccc(-c2ccccc2)cc1	[O-][n+]1ccc(-c2ccccc2)cc1	mol25187	O[n+]1ccc(-c2ccccc2)cc1
-0.16	AttenGpKa training set	1	0	O[n+]1cccc(Br)c1	[O-][n+]1cccc(Br)c1	mol25188	O[n+]1cccc(Br)c1
1.8	AttenGpKa training set	0	-1	O=C([O-])c1c[n+](O)ccc1Cl,O=C(O)c1c[n+]([O-])ccc1Cl	O=C([O-])c1c[n+]([O-])ccc1Cl	mol9867	O=C(O)c1c[n+]([O-])ccc1Cl
4.4	AttenGpKa training set	1	0	C[NH2+]c1cc[n+]([O-])c2ccccc12,CNc1cc[n+](O)c2ccccc12	CNc1cc[n+]([O-])c2ccccc12	mol25189	CNc1cc[n+](O)c2ccccc12
4.15	AttenGpKa training set	0	-1	CCOc1cc[n+](O)c(C(=O)[O-])c1,CCOc1cc[n+]([O-])c(C(=O)O)c1	CCOc1cc[n+]([O-])c(C(=O)[O-])c1	mol25190	CCOc1cc[n+]([O-])c(C(=O)O)c1
-0.63	AttenGpKa training set	1	0	CN(C)c1c[n+](O)ccc1[N+](=O)[O-],C[NH+](C)c1c[n+]([O-])ccc1[N+](=O)[O-]	CN(C)c1c[n+]([O-])ccc1[N+](=O)[O-]	mol25191	CN(C)c1c[n+](O)ccc1[N+](=O)[O-]
0.5	AttenGpKa training set	0	-1	O=C(O)c1c[n+]([O-])ccc1[N+](=O)[O-],O=C([O-])c1c[n+](O)ccc1[N+](=O)[O-]	O=C([O-])c1c[n+]([O-])ccc1[N+](=O)[O-]	mol9630	O=C(O)c1c[n+]([O-])ccc1[N+](=O)[O-]
-2.93	AttenGpKa training set	1	0	Cc1c([N+](=O)[O-])cc[n+](O)c1Cl	Cc1c([N+](=O)[O-])cc[n+]([O-])c1Cl	mol25193	Cc1c([N+](=O)[O-])cc[n+](O)c1Cl
-2.96	AttenGpKa training set	1	0	Cc1cc([N+](=O)[O-])cc(Cl)[n+]1O	Cc1cc([N+](=O)[O-])cc(Cl)[n+]1[O-]	mol25194	Cc1cc([N+](=O)[O-])cc(Cl)[n+]1O
-2.83	AttenGpKa training set	1	0	Cc1c[n+](O)c(Cl)cc1[N+](=O)[O-]	Cc1c[n+]([O-])c(Cl)cc1[N+](=O)[O-]	mol25195	Cc1c[n+](O)c(Cl)cc1[N+](=O)[O-]
3.9	AttenGpKa training set	1	0	CN(C)c1cc[n+](O)c2ccccc12,C[NH+](C)c1cc[n+]([O-])c2ccccc12	CN(C)c1cc[n+]([O-])c2ccccc12	mol25196	CN(C)c1cc[n+](O)c2ccccc12
0.03	AttenGpKa training set	1	0	CCCCOC(=O)c1ccc[n+](O)c1	CCCCOC(=O)c1ccc[n+]([O-])c1	mol13308	CCCCOC(=O)c1ccc[n+](O)c1
3.965	AttenGpKa training set	0	-1	CCCOc1cc[n+](O)c(C(=O)[O-])c1,CCCOc1cc[n+]([O-])c(C(=O)O)c1	CCCOc1cc[n+]([O-])c(C(=O)[O-])c1	mol25197	CCCOc1cc[n+]([O-])c(C(=O)O)c1
2.58	AttenGpKa training set	1	0	Oc1cc[n+](OCc2ccccc2)cc1	[O-]c1cc[n+](OCc2ccccc2)cc1	mol15762	Oc1cc[n+](OCc2ccccc2)cc1
1.99	AttenGpKa training set	1	0	O[n+]1ccc(OCc2ccccc2)cc1	[O-][n+]1ccc(OCc2ccccc2)cc1	mol15760	O[n+]1ccc(OCc2ccccc2)cc1
-1.7	AttenGpKa training set	1	0	Oc1cccc[n+]1OCc1ccccc1	[O-]c1cccc[n+]1OCc1ccccc1	mol15761	Oc1cccc[n+]1OCc1ccccc1
2.5	AttenGpKa training set	1	0	CON(C)c1cc[n+](O)c2ccccc12,CO[NH+](C)c1cc[n+]([O-])c2ccccc12	CON(C)c1cc[n+]([O-])c2ccccc12	mol25198	CON(C)c1cc[n+](O)c2ccccc12
-1.84	AttenGpKa training set	1	0	O=[N+]([O-])c1cc[n+](O)cc1Br	O=[N+]([O-])c1cc[n+]([O-])cc1Br	mol25199	O=[N+]([O-])c1cc[n+](O)cc1Br
-2.63	AttenGpKa training set	1	0	Cc1c[n+](O)c(Br)cc1[N+](=O)[O-]	Cc1c[n+]([O-])c(Br)cc1[N+](=O)[O-]	mol25200	Cc1c[n+](O)c(Br)cc1[N+](=O)[O-]
-2.89	AttenGpKa training set	1	0	Cc1cc([N+](=O)[O-])cc(Br)[n+]1O	Cc1cc([N+](=O)[O-])cc(Br)[n+]1[O-]	mol25201	Cc1cc([N+](=O)[O-])cc(Br)[n+]1O
-2.81	AttenGpKa training set	1	0	Cc1c([N+](=O)[O-])cc[n+](O)c1Br	Cc1c([N+](=O)[O-])cc[n+]([O-])c1Br	mol25202	Cc1c([N+](=O)[O-])cc[n+](O)c1Br
-0.85	AttenGpKa training set	1	0	O[n+]1cc(Br)cc(Br)c1	[O-][n+]1cc(Br)cc(Br)c1	mol25203	O[n+]1cc(Br)cc(Br)c1
-2.33	AttenGpKa training set	1	0	Cc1c([N+](=O)[O-])cc[n+](O)c1I	Cc1c([N+](=O)[O-])cc[n+]([O-])c1I	mol25204	Cc1c([N+](=O)[O-])cc[n+](O)c1I
-1.64	AttenGpKa training set	1	0	O=[N+]([O-])c1cc(I)[n+](O)cc1I	O=[N+]([O-])c1cc(I)[n+]([O-])cc1I	mol25205	O=[N+]([O-])c1cc(I)[n+](O)cc1I
-2.67	AttenGpKa training set	1	0	Cc1cc([N+](=O)[O-])cc(I)[n+]1O	Cc1cc([N+](=O)[O-])cc(I)[n+]1[O-]	mol25206	Cc1cc([N+](=O)[O-])cc(I)[n+]1O
17.51	AttenGpKa training set	0	-1	c1cc[nH]c1	c1cc[n-]c1	mol3856	c1cc[nH]c1
6.975	AttenGpKa training set	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
14.345	AttenGpKa training set	0	-1	c1c[nH]cn1	c1c[n-]cn1	mol3900	c1c[nH]cn1
2.63	AttenGpKa training set	1	0	c1c[nH][nH+]c1	c1cn[nH]c1	mol4001	c1cn[nH]c1
14.06	AttenGpKa training set	0	-1	c1cn[nH]c1	c1cn[n-]c1	mol4001	c1cn[nH]c1
0.8	AttenGpKa training set	1	0	c1coc[nH+]1	c1cocn1	mol6743	c1cocn1
-2.5	AttenGpKa training set	1	0	c1c[nH+]oc1	c1cnoc1	mol3935	c1cnoc1
9.23	AttenGpKa training set	0	-1	c1c[nH]nn1	c1c[n-]nn1	mol4285	c1c[nH]nn1
1.31	AttenGpKa training set	1	0	c1c[nH][nH+]n1,c1c[nH+]n[nH]1	c1c[nH]nn1	mol4285	c1c[nH]nn1
9.396666667	AttenGpKa training set	0	-1	c1c[nH]nn1	c1c[n-]nn1	mol4285	c1c[nH]nn1
10.175	AttenGpKa training set	0	-1	c1nc[nH]n1	c1nc[n-]n1	mol4288	c1nc[nH]n1
2.45	AttenGpKa training set	1	0	c1n[nH]c[nH+]1,c1nc[nH+][nH]1	c1nc[nH]n1	mol4288	c1nc[nH]n1
4.673333333	AttenGpKa training set	0	-1	c1nnn[nH]1	c1nnn[n-]1	mol15931	c1nnn[nH]1
-2.38	AttenGpKa training set	1	0	c1nn[nH+][nH]1,c1n[nH+]n[nH]1,c1[nH]nn[nH+]1	c1nnn[nH]1	mol15931	c1nnn[nH]1
-8.9	AttenGpKa training set	2	1	n1n[nH+][nH][nH+]1,n1n[nH+][nH+][nH]1,n1[nH][nH+]n[nH+]1,n1[nH]n[nH+][nH+]1	n1n[nH][nH+]n1,n1n[nH+]n[nH]1	mol25208	n1nn[nH]n1
-0.77	AttenGpKa training set	1	0	n1n[nH][nH+]n1,n1n[nH+]n[nH]1	n1nn[nH]n1	mol25208	n1nn[nH]n1
2.09	AttenGpKa training set	1	0	Cn1ccc[nH+]1	Cn1cccn1	mol4013	Cn1cccn1
7.56	AttenGpKa training set	1	0	Cc1c[nH]c[nH+]1	Cc1c[nH]cn1	mol3915	Cc1c[nH]cn1
15.1	AttenGpKa training set	0	-1	Cc1c[nH]cn1	Cc1c[n-]cn1	mol3915	Cc1c[nH]cn1
15.1	AttenGpKa training set	0	-1	Cc1ncc[nH]1	Cc1ncc[n-]1	mol1976	Cc1ncc[nH]1
7.85	AttenGpKa training set	1	0	Cc1[nH]cc[nH+]1	Cc1ncc[nH]1	mol1976	Cc1ncc[nH]1
3.455	AttenGpKa training set	1	0	Cc1cc[nH+][nH]1	Cc1ccn[nH]1	mol4014	Cc1ccn[nH]1
3.32	AttenGpKa training set	1	0	Cc1cc[nH+][nH]1	Cc1ccn[nH]1	mol4014	Cc1ccn[nH]1
14.54	AttenGpKa training set	0	-1	Cc1ccn[nH]1	Cc1ccn[n-]1	mol4014	Cc1ccn[nH]1
7.04	AttenGpKa training set	1	0	Cn1cc[nH+]c1	Cn1ccnc1	mol3914	Cn1ccnc1
14.66	AttenGpKa training set	0	-1	Cc1cn[nH]c1	Cc1cn[n-]c1	mol6908	Cc1cn[nH]c1
3.09	AttenGpKa training set	1	0	Cc1c[nH][nH+]c1	Cc1cn[nH]c1	mol6908	Cc1cn[nH]c1
0.4	AttenGpKa training set	1	0	Nn1ccc[nH+]1,[NH3+]n1cccn1	Nn1cccn1	mol25213	Nn1cccn1
1.23	AttenGpKa training set	1	0	Cn1cc[nH+]n1,Cn1ccn[nH+]1	Cn1ccnn1	mol4286	Cn1ccnn1
4.275	AttenGpKa training set	1	0	Nc1cc[nH][nH+]1,[NH3+]c1cc[nH]n1	Nc1cc[nH]n1	mol15843	Nc1cc[nH]n1
3.5	AttenGpKa training set	1	0	Nc1cc[nH][nH+]1,[NH3+]c1cc[nH]n1	Nc1cc[nH]n1	mol15843	Nc1cc[nH]n1
4.6	AttenGpKa training set	1	0	Nc1cc[nH][nH+]1,[NH3+]c1cc[nH]n1	Nc1cc[nH]n1	mol15843	Nc1cc[nH]n1
8.46	AttenGpKa training set	1	0	[NH3+]c1ncc[nH]1,Nc1[nH]cc[nH+]1	Nc1ncc[nH]1	mol6631	Nc1ncc[nH]1
3.4	AttenGpKa training set	1	0	CC1C=N[NH+]=C1	CC1C=NN=C1	mol25214	CC1C=NN=C1
3.23	AttenGpKa training set	1	0	Cc1n[nH]c[nH+]1,Cc1nc[nH][nH+]1	Cc1nc[nH]n1	mol7676	Cc1nc[nH]n1
10.6	AttenGpKa training set	0	-1	Cc1nc[nH]n1	Cc1nc[n-]n1	mol7676	Cc1nc[nH]n1
-3.5	AttenGpKa training set	2	1	Cn1[nH+]cc[nH+]1	Cn1ncc[nH+]1	mol4287	Cn1nccn1
3.0	AttenGpKa training set	1	0	Nc1c[nH][nH+]c1,[NH3+]c1cn[nH]c1	Nc1cn[nH]c1	mol15844	Nc1cn[nH]c1
5.57	AttenGpKa training set	1	0	Nc1c[nH][nH+]c1,[NH3+]c1cn[nH]c1	Nc1cn[nH]c1	mol15844	Nc1cn[nH]c1
2.75	AttenGpKa training set	1	0	Cn1c[nH+]cn1,Cn1cnc[nH+]1	Cn1cncn1	mol7675	Cn1cncn1
2.32	AttenGpKa training set	1	0	[OH+]=c1cc[nH][nH]1	O=c1cc[nH][nH]1	mol4010	O=c1cc[nH][nH]1
7.94	AttenGpKa training set	0	-1	O=c1cc[nH][nH]1	O=c1cc[nH][n-]1,O=c1cc[n-][nH]1	mol4010	O=c1cc[nH][nH]1
4.12	AttenGpKa training set	1	0	Nc1nc[nH][nH+]1,[NH3+]c1nc[nH]n1,Nc1n[nH]c[nH+]1	Nc1nc[nH]n1	mol7657	Nc1nc[nH]n1
11.02333333	AttenGpKa training set	0	-1	Nc1nc[nH]n1	Nc1nc[n-]n1	mol7657	Nc1nc[nH]n1
3.23	AttenGpKa training set	1	0	Nn1cn[nH+]c1,[NH3+]n1cnnc1	Nn1cnnc1	mol7658	Nn1cnnc1
-3.25	AttenGpKa training set	1	0	Cn1nnc[nH+]1,Cn1nc[nH+]n1,Cn1ncn[nH+]1	Cn1ncnn1	mol25215	Cn1ncnn1
-3.0	AttenGpKa training set	1	0	Cn1cnn[nH+]1,Cn1c[nH+]nn1,Cn1cn[nH+]n1	Cn1cnnn1	mol25216	Cn1cnnn1
-1.83	AttenGpKa training set	1	0	Cc1nn[nH+][nH]1,Cc1n[nH+]n[nH]1,Cc1[nH]nn[nH+]1	Cc1nnn[nH]1	mol15831	Cc1nnn[nH]1
5.595	AttenGpKa training set	0	-1	Cc1nnn[nH]1	Cc1nnn[n-]1	mol15831	Cc1nnn[nH]1
2.53	AttenGpKa training set	1	0	c1csc[nH+]1	c1cscn1	mol4233	c1cscn1
-0.52	AttenGpKa training set	1	0	c1c[nH+]sc1	c1cnsc1	mol20017	c1cnsc1
9.11	AttenGpKa training set	0	-1	Oc1nc[nH]n1	[O-]c1nc[nH]n1,Oc1nc[n-]n1	mol25218	Oc1nc[nH]n1
1.82	AttenGpKa training set	1	0	[NH3+]c1nnn[nH]1,Nc1[nH]nn[nH+]1,Nc1n[nH+]n[nH]1,Nc1nn[nH+][nH]1	Nc1nnn[nH]1	mol4296	Nc1nnn[nH]1
6.03	AttenGpKa training set	0	-1	Nc1nnn[nH]1	Nc1nnn[n-]1	mol4296	Nc1nnn[nH]1
5.4	AttenGpKa training set	0	-1	[O-]c1n[nH+]n[nH]1,[O-]c1nn[nH+][nH]1,Oc1nnn[nH]1	[O-]c1nnn[nH]1,Oc1nnn[n-]1	mol25219	Oc1nnn[nH]1
2.4	AttenGpKa training set	1	0	Fc1[nH]cc[nH+]1	Fc1ncc[nH]1	mol19921	Fc1ncc[nH]1
10.45	AttenGpKa training set	0	-1	Fc1ncc[nH]1	Fc1ncc[n-]1	mol19921	Fc1ncc[nH]1
2.44	AttenGpKa training set	1	0	Fc1c[nH]c[nH+]1	Fc1c[nH]cn1	mol25220	Fc1c[nH]cn1
11.92	AttenGpKa training set	0	-1	Fc1c[nH]cn1	Fc1c[n-]cn1	mol25220	Fc1c[nH]cn1
2.6	AttenGpKa training set	3	2	""	N#[N+]c1[nH]cc[nH+]1	mol25221	N#[N+]c1ncc[nH]1
0.38	AttenGpKa training set	2	1	N#[N+]c1nc[nH][nH+]1,N#[N+]c1n[nH]c[nH+]1	N#[N+]c1nc[nH]n1	mol25229	N#[N+]c1nc[nH]n1
-0.3	AttenGpKa training set	2	1	N#[N+]c1c[nH][nH+]n1,N#[N+]c1c[nH]n[nH+]1	N#[N+]c1c[nH]nn1	mol25230	N#[N+]c1c[nH]nn1
2.9	AttenGpKa training set	1	0	O=Cc1c[nH]c[nH+]1	O=Cc1c[nH]cn1	mol6671	O=Cc1c[nH]cn1
10.66	AttenGpKa training set	0	-1	O=Cc1c[nH]cn1	O=Cc1c[n-]cn1	mol6671	O=Cc1c[nH]cn1
15.1	AttenGpKa training set	0	-1	Cc1cc(C)[nH]n1	Cc1cc(C)[n-]n1	mol4012	Cc1cc(C)[nH]n1
4.19	AttenGpKa training set	1	0	Cc1cc(C)[nH+][nH]1	Cc1cc(C)[nH]n1	mol4012	Cc1cc(C)[nH]n1
7.75	AttenGpKa training set	1	0	Cc1cn(C)c[nH+]1	Cc1cn(C)cn1	mol25231	Cc1cn(C)cn1
3.91	AttenGpKa training set	1	0	Cc1c[nH][nH+]c1C	Cc1c[nH]nc1C	mol6881	Cc1c[nH]nc1C
2.82	AttenGpKa training set	1	0	Cc1ccn(C)[nH+]1	Cc1ccn(C)n1	mol4011	Cc1ccn(C)n1
2.48	AttenGpKa training set	1	0	Cc1c[nH+]n(C)c1	Cc1cnn(C)c1	mol6879	Cc1cnn(C)c1
7.7	AttenGpKa training set	1	0	Cc1c[nH]c[n+]1C	Cc1c[n-]c[n+]1C	mol25232	Cc1c[nH]c[n+]1C
7.96	AttenGpKa training set	1	0	Cc1[nH]c[nH+]c1C	Cc1nc[nH]c1C	mol6664	Cc1nc[nH]c1C
2.89	AttenGpKa training set	1	0	Cc1cc[nH+]n1C	Cc1ccnn1C	mol6880	Cc1ccnn1C
3.3	AttenGpKa training set	1	0	CCc1cc[nH][nH+]1	CCc1cc[nH]n1	mol6897	CCc1cc[nH]n1
8.5	AttenGpKa training set	1	0	Cc1c[nH+]c(C)[nH]1	Cc1cnc(C)[nH]1	mol3907	Cc1cnc(C)[nH]1
8.21	AttenGpKa training set	1	0	Cc1[nH+]ccn1C	Cc1nccn1C	mol16024	Cc1nccn1C
7.28	AttenGpKa training set	1	0	CCn1cc[nH+]c1	CCn1ccnc1	mol3910	CCn1ccnc1
2.0	AttenGpKa training set	1	0	CCn1ccc[nH+]1	CCn1cccn1	mol6896	CCn1cccn1
7.99	AttenGpKa training set	1	0	CCc1[nH]cc[nH+]1	CCc1ncc[nH]1	mol2296	CCc1ncc[nH]1
-5.2	AttenGpKa training set	3	2	N#[N+]c1[nH]n[nH+][nH+]1,N#[N+]c1n[nH+][nH+][nH]1,N#[N+]c1[nH][nH+]n[nH+]1	N#[N+]c1[nH]nn[nH+]1,N#[N+]c1n[nH+]n[nH]1,N#[N+]c1nn[nH+][nH]1	mol25233	N#[N+]c1nnn[nH]1
-0.1	AttenGpKa training set	1	0	O=Cc1c[nH]n[nH+]1,O=Cc1c[nH][nH+]n1	O=Cc1c[nH]nn1	mol7654	O=Cc1c[nH]nn1
6.55	AttenGpKa training set	0	-1	O=Cc1c[nH]nn1	O=Cc1c[n-]nn1	mol7654	O=Cc1c[nH]nn1
4.23	AttenGpKa training set	1	0	Cn1[nH+]ccc1N,Cn1nccc1[NH3+]	Cn1nccc1N	mol16043	Cn1nccc1N
4.71	AttenGpKa training set	2	1	[NH3+]Cc1c[nH]c[nH+]1	[NH3+]Cc1c[nH]cn1,NCc1c[nH]c[nH+]1	mol3903	NCc1c[nH]cn1
9.0	AttenGpKa training set	1	0	[NH3+]Cc1c[nH]cn1,NCc1c[nH]c[nH+]1	NCc1c[nH]cn1	mol3903	NCc1c[nH]cn1
3.68	AttenGpKa training set	1	0	Cc1ncn(C)[nH+]1,Cc1nn(C)c[nH+]1	Cc1ncn(C)n1	mol25234	Cc1ncn(C)n1
3.15	AttenGpKa training set	1	0	CCc1nc[nH][nH+]1,CCc1n[nH]c[nH+]1	CCc1nc[nH]n1	mol7674	CCc1nc[nH]n1
10.56	AttenGpKa training set	0	-1	CCc1nc[nH]n1	CCc1nc[n-]n1	mol7674	CCc1nc[nH]n1
2.33	AttenGpKa training set	1	0	Cc1c[nH][nH+]c1O	Cc1c[nH]nc1O	mol25236	Cc1c[nH]nc1O
6.38	AttenGpKa training set	1	0	OCc1c[nH]c[nH+]1	OCc1c[nH]cn1	mol3911	OCc1c[nH]cn1
2.7	AttenGpKa training set	1	0	Cc1cc(O)[nH+][nH]1	Cc1cc(O)n[nH]1	mol16033	Cc1cc(O)n[nH]1
4.23	AttenGpKa training set	1	0	Cn1nc[nH+]c1N,Cn1[nH+]cnc1N,Cn1ncnc1[NH3+]	Cn1ncnc1N	mol7666	Cn1ncnc1N
5.59	AttenGpKa training set	0	-1	CCc1nnn[nH]1	CCc1nnn[n-]1	mol16013	CCc1nnn[nH]1
5.3	AttenGpKa training set	1	0	C[n+]1c[nH]nc1N	C[n+]1c[n-]nc1N	mol25237	C[n+]1c[nH]nc1N
2.4	AttenGpKa training set	1	0	Cn1cc([NH3+])nn1,Cn1cc(N)n[nH+]1,Cn1cc(N)[nH+]n1	Cn1cc(N)nn1	mol25238	Cn1cc(N)nn1
4.68	AttenGpKa training set	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
-1.68	AttenGpKa training set	1	0	Cc1n[nH+]nn1C,Cc1[nH+]nnn1C,Cc1nn[nH+]n1C	Cc1nnnn1C	mol25239	Cc1nnnn1C
3.13	AttenGpKa training set	1	0	Cc1csc[nH+]1	Cc1cscn1	mol7570	Cc1cscn1
2.9	AttenGpKa training set	1	0	NC1=[NH+]NC(=O)C1	NC1=NNC(=O)C1	mol4004	NC1=NNC(=O)C1
2.9	AttenGpKa training set	1	0	Nc1cc(O)[nH][nH+]1,[NH3+]c1cc([O-])[nH][nH+]1,[NH3+]c1cc(O)[nH]n1	Nc1cc([O-])[nH][nH+]1,Nc1cc(O)[nH]n1,[NH3+]c1cc([O-])[nH]n1	mol25241	Nc1cc(O)[nH]n1
9.61	AttenGpKa training set	0	-1	Cc1nc(O)n[nH]1	Cc1nc([O-])n[nH]1,Cc1nc(O)n[n-]1	mol16048	Cc1nc(O)n[nH]1
9.84	AttenGpKa training set	0	-1	COc1nc[nH]n1	COc1nc[n-]n1	mol25242	COc1nc[nH]n1
4.36	AttenGpKa training set	1	0	Nc1nc(N)[nH+][nH]1,Nc1n[nH]c([NH3+])n1,Nc1n[nH]c(N)[nH+]1,Nc1nc([NH3+])n[nH]1	Nc1n[nH]c(N)n1	mol7669	Nc1n[nH]c(N)n1
11.97	AttenGpKa training set	0	-1	Nc1n[nH]c(N)n1	Nc1n[n-]c(N)n1	mol7669	Nc1n[nH]c(N)n1
1.82	AttenGpKa training set	1	0	Cn1nnnc1[NH3+],Cn1nn[nH+]c1N,Cn1n[nH+]nc1N,Cn1[nH+]nnc1N	Cn1nnnc1N	mol4301	Cn1nnnc1N
5.39	AttenGpKa training set	1	0	[NH3+]c1nccs1,Nc1[nH+]ccs1	Nc1nccs1	mol4235	Nc1nccs1
-5.46	AttenGpKa training set	2	1	[NH2+]=C1[NH+]=CCS1	[NH2+]=C1N=CCS1,N=C1[NH+]=CCS1	mol25243	N=C1N=CCS1
8.84	AttenGpKa training set	0	-1	[NH3+]c1n[nH]c([O-])n1,Nc1n[nH]c(O)n1,Nc1nc([O-])[nH][nH+]1	Nc1n[nH]c([O-])n1,Nc1n[n-]c(O)n1	mol25245	Nc1n[nH]c(O)n1
3.14	AttenGpKa training set	1	0	Cc1[nH]c[nH+]c1F	Cc1[nH]cnc1F	mol25246	Cc1[nH]cnc1F
12.19	AttenGpKa training set	0	-1	Cc1[nH]cnc1F	Cc1[n-]cnc1F	mol25246	Cc1[nH]cnc1F
3.85	AttenGpKa training set	1	0	C[n+]1c[nH]cc1F	C[n+]1c[n-]cc1F	mol25247	C[n+]1c[nH]cc1F
1.9	AttenGpKa training set	1	0	Cn1c[nH+]c(F)c1	Cn1cnc(F)c1	mol25248	Cn1cnc(F)c1
2.3	AttenGpKa training set	1	0	Cn1cc[nH+]c1F	Cn1ccnc1F	mol19919	Cn1ccnc1F
3.06	AttenGpKa training set	1	0	Cc1c[nH]c(F)[nH+]1	Cc1c[nH]c(F)n1	mol25249	Cc1c[nH]c(F)n1
10.7	AttenGpKa training set	0	-1	Cc1c[nH]c(F)n1	Cc1c[n-]c(F)n1	mol25249	Cc1c[nH]c(F)n1
-0.48	AttenGpKa training set	1	0	Clc1cc[nH][nH+]1	Clc1cc[nH]n1	mol6822	Clc1cc[nH]n1
0.6	AttenGpKa training set	1	0	Clc1c[nH][nH+]c1	Clc1cn[nH]c1	mol6823	Clc1cn[nH]c1
3.525	AttenGpKa training set	1	0	Clc1[nH]cc[nH+]1	Clc1ncc[nH]1	mol19922	Clc1ncc[nH]1
8.06	AttenGpKa training set	0	-1	Clc1nc[nH]n1	Clc1nc[n-]n1	mol25250	Clc1nc[nH]n1
2.07	AttenGpKa training set	0	-1	Clc1nnn[nH]1	Clc1nnn[n-]1	mol15832	Clc1nnn[nH]1
6.06	AttenGpKa training set	0	-1	Cc1[nH]nnc1C#N	Cc1[n-]nnc1C#N	mol25251	Cc1[nH]nnc1C#N
3.1	AttenGpKa training set	1	0	c1cc(C2CC2)[nH+][nH]1	c1cc(C2CC2)n[nH]1	mol6832	c1cc(C2CC2)n[nH]1
3.61	AttenGpKa training set	1	0	c1[nH+][nH]c2c1CCC2	c1n[nH]c2c1CCC2	mol7801	c1n[nH]c2c1CCC2
6.08	AttenGpKa training set	0	-1	N#Cc1[nH]nnc1N	N#Cc1[n-]nnc1N	mol8983	N#Cc1[nH]nnc1N
6.15	AttenGpKa training set	0	-1	N#Cc1[nH]nnc1N	N#Cc1[n-]nnc1N	mol8983	N#Cc1[nH]nnc1N
2.94	AttenGpKa training set	1	0	CC(=O)n1ccc[nH+]1	CC(=O)n1cccn1	mol12385	CC(=O)n1cccn1
3.6	AttenGpKa training set	1	0	CC(=O)n1cc[nH+]c1	CC(=O)n1ccnc1	mol3902	CC(=O)n1ccnc1
-1.23	AttenGpKa training set	1	0	NC(=[OH+])c1ccc[nH]1	NC(=O)c1ccc[nH]1	mol8760	NC(=O)c1ccc[nH]1
11.85	AttenGpKa training set	0	-1	CC(=O)c1cc[nH]n1	CC(=O)c1cc[n-]n1	mol12383	CC(=O)c1cc[nH]n1
5.41	AttenGpKa training set	0	-1	C1CC1c1nnn[nH]1	C1CC1c1nnn[n-]1	mol25259	C1CC1c1nnn[nH]1
3.8	AttenGpKa training set	1	0	Cc1cc(C)n(C)[nH+]1	Cc1cc(C)n(C)n1	mol6937	Cc1cc(C)n(C)n1
8.54	AttenGpKa training set	1	0	[NH3+]CCn1cccc1	NCCn1cccc1	mol25260	NCCn1cccc1
7.22	AttenGpKa training set	1	0	CCCn1cc[nH+]c1	CCCn1ccnc1	mol25261	CCCn1ccnc1
8.92	AttenGpKa training set	1	0	Cc1[nH]c(C)c(C)[nH+]1	Cc1nc(C)c(C)[nH]1	mol3923	Cc1nc(C)c(C)[nH]1
15.49	AttenGpKa training set	0	-1	Cc1n[nH]c(C)c1C	Cc1n[n-]c(C)c1C	mol6938	Cc1n[nH]c(C)c1C
4.63	AttenGpKa training set	1	0	Cc1[nH][nH+]c(C)c1C	Cc1n[nH]c(C)c1C	mol6938	Cc1n[nH]c(C)c1C
8.68	AttenGpKa training set	1	0	CCc1[nH]cc(C)[nH+]1	CCc1nc(C)c[nH]1	mol12372	CCc1nc(C)c[nH]1
2.1	AttenGpKa training set	1	0	O=C(O)C1=[NH+]CC=C1	O=C([O-])C1=[NH+]CC=C1,O=C(O)C1=NCC=C1	mol25262	O=C(O)C1=NCC=C1
4.36	AttenGpKa training set	0	-1	O=C(O)c1ccc[nH]1	O=C(O)c1ccc[n-]1,O=C([O-])c1ccc[nH]1	mol3858	O=C(O)c1ccc[nH]1
3.7	AttenGpKa training set	1	0	NC(=O)c1c[nH]c[nH+]1	NC(=O)c1c[nH]cn1	mol3904	NC(=O)c1c[nH]cn1
11.8	AttenGpKa training set	0	-1	NC(=O)c1c[nH]cn1	NC(=O)c1c[n-]cn1	mol3904	NC(=O)c1c[nH]cn1
-0.58	AttenGpKa training set	1	0	Cn1cc(C=O)[nH+]n1,Cn1cc(C=O)n[nH+]1	Cn1cc(C=O)nn1	mol7655	Cn1cc(C=O)nn1
-0.76	AttenGpKa training set	1	0	Cc1[nH+]oc(C)c1C	Cc1noc(C)c1C	mol3940	Cc1noc(C)c1C
5.965	AttenGpKa training set	2	1	[NH3+]CCc1c[nH]c[nH+]1	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	mol2589	NCCc1c[nH]cn1
9.765	AttenGpKa training set	1	0	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	NCCc1c[nH]cn1	mol2589	NCCc1c[nH]cn1
9.21	AttenGpKa training set	1	0	Cc1nc([NH3+])[nH]c1C,Cc1[nH]c(N)[nH+]c1C	Cc1nc(N)[nH]c1C	mol6633	Cc1nc(N)[nH]c1C
1.97	AttenGpKa training set	2	1	[NH3+]CCc1cc[nH][nH+]1	NCCc1cc[nH][nH+]1,[NH3+]CCc1cc[nH]n1	mol4006	NCCc1cc[nH]n1
9.61	AttenGpKa training set	1	0	NCCc1cc[nH][nH+]1,[NH3+]CCc1cc[nH]n1	NCCc1cc[nH]n1	mol4006	NCCc1cc[nH]n1
1.92	AttenGpKa training set	1	0	O=C(O)c1c[nH]c[nH+]1	O=C([O-])c1c[nH]c[nH+]1,O=C(O)c1c[nH]cn1	mol6654	O=C(O)c1c[nH]cn1
6.17	AttenGpKa training set	0	-1	O=C([O-])c1c[nH]c[nH+]1,O=C(O)c1c[nH]cn1	O=C(O)c1c[n-]cn1,O=C([O-])c1c[nH]cn1	mol6654	O=C(O)c1c[nH]cn1
3.31	AttenGpKa training set	0	-1	O=C(O)n1cccn1,O=C([O-])n1ccc[nH+]1	O=C([O-])n1cccn1	mol25264	O=C(O)n1cccn1
3.79	AttenGpKa training set	0	-1	O=C([O-])c1cc[nH][nH+]1,O=C(O)c1cc[nH]n1	O=C(O)c1cc[n-]n1,O=C([O-])c1cc[nH]n1	mol9145	O=C(O)c1cc[nH]n1
2.62	AttenGpKa training set	1	0	COc1cc(C)[nH+][nH]1	COc1cc(C)n[nH]1	mol25265	COc1cc(C)n[nH]1
2.6	AttenGpKa training set	1	0	Cc1cc(=[OH+])[nH]n1C	Cc1cc(=O)[nH]n1C	mol6842	Cc1cc(=O)[nH]n1C
8.91	AttenGpKa training set	0	-1	Cc1cc(=O)[nH]n1C	Cc1cc(=O)[n-]n1C	mol6842	Cc1cc(=O)[nH]n1C
2.33	AttenGpKa training set	1	0	Cc1cc(O)n(C)[nH+]1	Cc1cc([O-])n(C)[nH+]1,Cc1cc(O)n(C)n1	mol25266	Cc1cc(O)n(C)n1
7.94	AttenGpKa training set	0	-1	Cc1cc([O-])n(C)[nH+]1,Cc1cc(O)n(C)n1	Cc1cc([O-])n(C)n1	mol25266	Cc1cc(O)n(C)n1
2.67	AttenGpKa training set	1	0	Cc1[nH][nH+]c(O)c1C	Cc1[nH]nc(O)c1C	mol25267	Cc1[nH]nc(O)c1C
1.97	AttenGpKa training set	1	0	Cc1c[nH+]n(C)c1O	Cc1c[nH+]n(C)c1[O-],Cc1cnn(C)c1O	mol25268	Cc1cnn(C)c1O
7.26	AttenGpKa training set	1	0	OCCc1c[nH]c[nH+]1	OCCc1c[nH]cn1	mol6673	OCCc1c[nH]cn1
5.61	AttenGpKa training set	0	-1	CCCc1nnn[nH]1	CCCc1nnn[n-]1	mol12355	CCCc1nnn[nH]1
5.53	AttenGpKa training set	0	-1	CC(C)c1nnn[nH]1	CC(C)c1nnn[n-]1	mol12356	CC(C)c1nnn[nH]1
3.66	AttenGpKa training set	1	0	Cc1n[nH+]c(C)n1N,Cc1nnc(C)n1[NH3+]	Cc1nnc(C)n1N	mol7663	Cc1nnc(C)n1N
-1.83	AttenGpKa training set	1	0	O=[N+]([O-])c1c[nH][nH+]c1	O=[N+]([O-])c1cn[nH]c1	mol6918	O=[N+]([O-])c1cn[nH]c1
9.505	AttenGpKa training set	0	-1	O=[N+]([O-])c1cn[nH]c1	O=[N+]([O-])c1cn[n-]c1	mol6918	O=[N+]([O-])c1cn[nH]c1
3.22	AttenGpKa training set	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	AttenGpKa training set	-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
6.25	AttenGpKa training set	0	-1	O=[N+]([O-])c1ncc[nH]1	O=[N+]([O-])c1ncc[n-]1	mol6695	O=[N+]([O-])c1ncc[nH]1
-0.66	AttenGpKa training set	1	0	O=[N+]([O-])c1[nH]cc[nH+]1	O=[N+]([O-])c1ncc[nH]1	mol6695	O=[N+]([O-])c1ncc[nH]1
-4.15	AttenGpKa training set	2	1	""	O=[N+]([O-])n1ccc[nH+]1	mol25269	O=[N+]([O-])n1cccn1
9.81	AttenGpKa training set	0	-1	O=[N+]([O-])c1cc[nH]n1	O=[N+]([O-])c1cc[n-]n1	mol25270	O=[N+]([O-])c1cc[nH]n1
-4.66	AttenGpKa training set	1	0	O=[N+]([O-])c1cc[nH][nH+]1	O=[N+]([O-])c1cc[nH]n1	mol25270	O=[N+]([O-])c1cc[nH]n1
-0.05	AttenGpKa training set	1	0	O=[N+]([O-])c1c[nH]c[nH+]1	O=[N+]([O-])c1c[nH]cn1	mol3919	O=[N+]([O-])c1c[nH]cn1
9.3	AttenGpKa training set	0	-1	O=[N+]([O-])c1c[nH]cn1	O=[N+]([O-])c1c[n-]cn1	mol3919	O=[N+]([O-])c1c[nH]cn1
0.8	AttenGpKa training set	1	0	C/[NH+]=C1\C=CSC1	C/N=C1\C=CSC1	mol25271	C/N=C1\C=CSC1
2.35	AttenGpKa training set	0	-1	NC(=O)c1nnn[nH]1	NC(=O)c1nnn[n-]1	mol25272	NC(=O)c1nnn[nH]1
0.55	AttenGpKa training set	2	1	Cn1n[nH+][nH+]c1CN,Cn1[nH+]n[nH+]c1CN,Cn1[nH+]nnc1C[NH3+],Cn1[nH+][nH+]nc1CN,Cn1n[nH+]nc1C[NH3+],Cn1nn[nH+]c1C[NH3+]	Cn1[nH+]nnc1CN,Cn1n[nH+]nc1CN,Cn1nnnc1C[NH3+],Cn1nn[nH+]c1CN	mol25274	Cn1nnnc1CN
-3.65	AttenGpKa training set	1	0	O=[N+]([O-])c1n[nH]c[nH+]1,O=[N+]([O-])c1nc[nH][nH+]1	O=[N+]([O-])c1nc[nH]n1	mol25276	O=[N+]([O-])c1nc[nH]n1
5.98	AttenGpKa training set	0	-1	O=[N+]([O-])c1nc[nH]n1	O=[N+]([O-])c1nc[n-]n1	mol25276	O=[N+]([O-])c1nc[nH]n1
5.81	AttenGpKa training set	1	0	Cc1c[nH+]c(N)s1,Cc1cnc([NH3+])s1	Cc1cnc(N)s1	mol16029	Cc1cnc(N)s1
1.75	AttenGpKa training set	2	1	[NH2+]=C1CSC=C1[NH3+]	N=C1CSC=C1[NH3+],NC1=CSCC1=[NH2+]	mol25278	N=C1CSC=C1N
-3.9	AttenGpKa training set	2	1	CC1=[NH+]C(=[NH2+])SC1	CC1=[NH+]C(=N)SC1,CC1=NC(=[NH2+])SC1	mol25279	CC1=NC(=N)SC1
5.75	AttenGpKa training set	1	0	Cc1csc([NH3+])n1,Cc1csc(N)[nH+]1	Cc1csc(N)n1	mol25280	Cc1csc(N)n1
-8.96	AttenGpKa training set	2	1	O=[N+]([O-])c1n[nH+][nH+][nH]1,O=[N+]([O-])c1[nH]n[nH+][nH+]1,O=[N+]([O-])c1[nH][nH+]n[nH+]1	O=[N+]([O-])c1n[nH+]n[nH]1,O=[N+]([O-])c1nn[nH+][nH]1,O=[N+]([O-])c1[nH]nn[nH+]1	mol25282	O=[N+]([O-])c1nnn[nH]1
-1.13	AttenGpKa training set	0	-1	O=[N+]([O-])c1nnn[nH]1	O=[N+]([O-])c1nnn[n-]1	mol25282	O=[N+]([O-])c1nnn[nH]1
9.09	AttenGpKa training set	0	-1	CSc1nc[nH]n1	CSc1nc[n-]n1	mol25283	CSc1nc[nH]n1
3.56	AttenGpKa training set	1	0	Cc1[nH+]nc(N)s1,Cc1nnc([NH3+])s1,Cc1n[nH+]c(N)s1	Cc1nnc(N)s1	mol25284	Cc1nnc(N)s1
9.65	AttenGpKa training set	1	0	C[n+]1ccsc1N	C[n+]1ccsc1[NH-],[CH2-][n+]1ccsc1N	mol16031	C[n+]1ccsc1N
1.42	AttenGpKa training set	1	0	Cc1[nH+][nH]cc1Cl	Cc1n[nH]cc1Cl	mol6827	Cc1n[nH]cc1Cl
3.1	AttenGpKa training set	1	0	Cn1c[nH+]c(Cl)c1	Cn1cnc(Cl)c1	mol3906	Cn1cnc(Cl)c1
0.3	AttenGpKa training set	1	0	Cc1cc(Cl)[nH+][nH]1	Cc1cc(Cl)n[nH]1	mol6826	Cc1cc(Cl)n[nH]1
4.75	AttenGpKa training set	1	0	C[n+]1c[nH]cc1Cl	C[n+]1c[n-]cc1Cl	mol25285	C[n+]1c[nH]cc1Cl
4.0	AttenGpKa training set	0	-1	CSc1nnn[nH]1	CSc1nnn[n-]1	mol25286	CSc1nnn[nH]1
5.2	AttenGpKa training set	0	-1	N#Cc1nc[nH]c1C#N	N#Cc1nc[n-]c1C#N	mol25287	N#Cc1nc[nH]c1C#N
6.02	AttenGpKa training set	0	-1	[O-]c1nc(Cl)[nH+][nH]1,Oc1nc(Cl)n[nH]1	[O-]c1nc(Cl)n[nH]1,Oc1nc(Cl)n[n-]1	mol25288	Oc1nc(Cl)n[nH]1
1.47	AttenGpKa training set	0	-1	N#Cc1nn[nH]c1C#N	N#Cc1nn[n-]c1C#N	mol13670	N#Cc1nn[nH]c1C#N
4.38	AttenGpKa training set	1	0	Cc1[nH+][nH]c2c1CCC2	Cc1n[nH]c2c1CCC2	mol25289	Cc1n[nH]c2c1CCC2
4.01	AttenGpKa training set	1	0	c1[nH+][nH]c2c1CCCC2	c1n[nH]c2c1CCCC2	mol7818	c1n[nH]c2c1CCCC2
-1.35	AttenGpKa training set	1	0	Cn1nc(N)c(C#N)[nH+]1,Cn1nc([NH3+])c(C#N)n1,Cn1nc(C#N)c(N)[nH+]1	Cn1nc(N)c(C#N)n1	mol7645	Cn1nc(N)c(C#N)n1
4.81	AttenGpKa training set	2	1	Cc1[nH][nH+]c(C)c1[N+]#N	Cc1n[nH]c(C)c1[N+]#N	mol25290	Cc1n[nH]c(C)c1[N+]#N
4.6	AttenGpKa training set	1	0	CCc1[nH+][nH]c(C)c1C	CCc1n[nH]c(C)c1C	mol6900	CCc1n[nH]c(C)c1C
4.27	AttenGpKa training set	1	0	Cc1[nH+]n(C)c(C)c1C	Cc1nn(C)c(C)c1C	mol6936	Cc1nn(C)c(C)c1C
3.3	AttenGpKa training set	1	0	CC(C)(C)c1cc[nH][nH+]1	CC(C)(C)c1cc[nH]n1	mol6818	CC(C)(C)c1cc[nH]n1
7.21	AttenGpKa training set	1	0	CCCCn1cc[nH+]c1	CCCCn1ccnc1	mol13594	CCCCn1ccnc1
1.92	AttenGpKa training set	1	0	CC(C)(C)n1ccc[nH+]1	CC(C)(C)n1cccn1	mol6817	CC(C)(C)n1cccn1
7.96	AttenGpKa training set	1	0	CCc1[nH]c[nH+]c1CC	CCc1nc[nH]c1CC	mol25298	CCc1nc[nH]c1CC
4.6	AttenGpKa training set	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
9.14	AttenGpKa training set	0	-1	Cc1n[nH]c(C)c1N=O	Cc1n[n-]c(C)c1N=O	mol25299	Cc1n[nH]c(C)c1N=O
5.92	AttenGpKa training set	1	0	C[n+]1cc[nH]c1/C=N\O	C[n+]1cc[n-]c1/C=N\O,C[n+]1cc[nH]c1/C=N\[O-]	mol25300	C[n+]1cc[nH]c1/C=N\O
10.96	AttenGpKa training set	0	-1	Cn1cc[nH+]c1/C=N\[O-],Cn1ccnc1/C=N\O	Cn1ccnc1/C=N\[O-]	mol25301	Cn1ccnc1/C=N\O
-1.33	AttenGpKa training set	1	0	CN1[NH2+]C=C(C#N)N1N,CN1NC=C(C#N)[NH+]1N,C[NH+]1NC=C(C#N)N1N,CN1NC=C(C#N)N1[NH3+]	CN1NC=C(C#N)N1N	mol25302	CN1NC=C(C#N)N1N
3.75	AttenGpKa training set	1	0	CCc1nc(CC)[nH+][nH]1,CCc1n[nH]c(CC)[nH+]1	CCc1n[nH]c(CC)n1	mol4289	CCc1n[nH]c(CC)n1
3.64	AttenGpKa training set	1	0	CCc1nn(CC)c[nH+]1,CCc1ncn(CC)[nH+]1	CCc1ncn(CC)n1	mol25303	CCc1ncn(CC)n1
3.89	AttenGpKa training set	0	-1	Cc1cc(C(=O)[O-])[nH][nH+]1,Cc1cc(C(=O)O)[nH]n1	Cc1cc(C(=O)O)[n-]n1,Cc1cc(C(=O)[O-])[nH]n1	mol9372	Cc1cc(C(=O)O)[nH]n1
3.27	AttenGpKa training set	0	-1	Cn1nccc1C(=O)O,Cn1[nH+]ccc1C(=O)[O-]	Cn1nccc1C(=O)[O-]	mol9371	Cn1nccc1C(=O)O
10.1	AttenGpKa training set	0	-1	Cc1c[nH]nc1[N+](=O)[O-]	Cc1c[n-]nc1[N+](=O)[O-]	mol25304	Cc1c[nH]nc1[N+](=O)[O-]
-0.53	AttenGpKa training set	1	0	Cn1c[nH+]c([N+](=O)[O-])c1	Cn1cnc([N+](=O)[O-])c1	mol3916	Cn1cnc([N+](=O)[O-])c1
2.13	AttenGpKa training set	1	0	C[n+]1c[nH]cc1[N+](=O)[O-]	C[n+]1c[n-]cc1[N+](=O)[O-]	mol25305	C[n+]1c[nH]cc1[N+](=O)[O-]
-1.25	AttenGpKa training set	1	0	Cc1[nH+][nH]cc1[N+](=O)[O-]	Cc1n[nH]cc1[N+](=O)[O-]	mol6909	Cc1n[nH]cc1[N+](=O)[O-]
10.06	AttenGpKa training set	0	-1	Cc1n[nH]cc1[N+](=O)[O-]	Cc1n[n-]cc1[N+](=O)[O-]	mol6909	Cc1n[nH]cc1[N+](=O)[O-]
-4.58	AttenGpKa training set	1	0	Cn1ccc([N+](=O)[O-])[nH+]1	Cn1ccc([N+](=O)[O-])n1	mol25306	Cn1ccc([N+](=O)[O-])n1
0.86	AttenGpKa training set	1	0	Cc1[nH]cc([N+](=O)[O-])[nH+]1	Cc1nc([N+](=O)[O-])c[nH]1	mol13678	Cc1nc([N+](=O)[O-])c[nH]1
9.75	AttenGpKa training set	0	-1	Cc1nc([N+](=O)[O-])c[nH]1	Cc1nc([N+](=O)[O-])c[n-]1	mol13678	Cc1nc([N+](=O)[O-])c[nH]1
4.49	AttenGpKa training set	0	-1	CC(=O)Nc1nnn[nH]1	CC(=O)Nc1nnn[n-]1	mol13674	CC(=O)Nc1nnn[nH]1
-0.23	AttenGpKa training set	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
7.7	AttenGpKa training set	0	-1	NC(=O)c1[nH]nnc1N	NC(=O)c1[n-]nnc1N	mol7641	NC(=O)c1[nH]nnc1N
3.26	AttenGpKa training set	1	0	N=C(N)Nc1n[nH+]n[nH]1,N=C(N)Nc1[nH]nn[nH+]1,NC(=[NH2+])Nc1nnn[nH]1,N=C(N)Nc1nn[nH+][nH]1	N=C(N)Nc1nnn[nH]1	mol4309	N=C(N)Nc1nnn[nH]1
2.1	AttenGpKa training set	1	0	CC1(C)C(=O)N[NH+]=C1N	CC1(C)C(=O)NN=C1N	mol4002	CC1(C)C(=O)NN=C1N
1.91	AttenGpKa training set	1	0	CC(C)n1nnnc1[NH3+],CC(C)n1n[nH+]nc1N,CC(C)n1[nH+]nnc1N,CC(C)n1nn[nH+]c1N	CC(C)n1nnnc1N	mol4300	CC(C)n1nnnc1N
0.855	AttenGpKa training set	2	1	Cn1nc([NH3+])c(CN)[nH+]1,Cn1nc(N)c(C[NH3+])[nH+]1,Cn1[nH+]c(N)c(CN)[nH+]1,Cn1nc(CN)c([NH3+])[nH+]1,Cn1nc([NH3+])c(C[NH3+])n1,Cn1nc(C[NH3+])c(N)[nH+]1	Cn1nc(N)c(C[NH3+])n1,Cn1nc([NH3+])c(CN)n1,Cn1nc(CN)c(N)[nH+]1,Cn1nc(N)c(CN)[nH+]1	mol25308	CN1N=C(N)C(CN)=N1
8.115	AttenGpKa training set	1	0	Cn1nc(N)c(C[NH3+])n1,Cn1nc([NH3+])c(CN)n1,Cn1nc(CN)c(N)[nH+]1,Cn1nc(N)c(CN)[nH+]1	Cn1nc(N)c(CN)n1	mol25308	CN1N=C(N)C(CN)=N1
0.99	AttenGpKa training set	2	1	Cn1[nH+]nc([NH3+])c1CN,Cn1n[nH+]c(N)c1C[NH3+],Cn1nnc([NH3+])c1C[NH3+],Cn1[nH+]nc(N)c1C[NH3+],Cn1n[nH+]c([NH3+])c1CN,Cn1[nH+][nH+]c(N)c1CN	Cn1nnc([NH3+])c1CN,Cn1n[nH+]c(N)c1CN,Cn1nnc(N)c1C[NH3+],Cn1[nH+]nc(N)c1CN	mol7639	Cn1nnc(N)c1CN
0.7	AttenGpKa training set	2	1	Cn1[nH+]nc([NH3+])c1CN,Cn1n[nH+]c(N)c1C[NH3+],Cn1nnc([NH3+])c1C[NH3+],Cn1[nH+]nc(N)c1C[NH3+],Cn1n[nH+]c([NH3+])c1CN,Cn1[nH+][nH+]c(N)c1CN	Cn1nnc([NH3+])c1CN,Cn1n[nH+]c(N)c1CN,Cn1nnc(N)c1C[NH3+],Cn1[nH+]nc(N)c1CN	mol7639	Cn1nnc(N)c1CN
7.54	AttenGpKa training set	1	0	Cn1nnc([NH3+])c1CN,Cn1n[nH+]c(N)c1CN,Cn1nnc(N)c1C[NH3+],Cn1[nH+]nc(N)c1CN	Cn1nnc(N)c1CN	mol7639	Cn1nnc(N)c1CN
1.8	AttenGpKa training set	1	0	CCCn1nnnc1[NH3+],CCCn1[nH+]nnc1N,CCCn1nn[nH+]c1N,CCCn1n[nH+]nc1N	CCCn1nnnc1N	mol4306	CCCn1nnnc1N
9.57	AttenGpKa training set	1	0	C[NH+]=c1n(C)nnn1C,CN=c1n(C)n[nH+]n1C	CN=c1n(C)nnn1C	mol25309	CN=c1n(C)nnn1C
2.14	AttenGpKa training set	1	0	Cc1cc(O)[n+](C)n1C	Cc1cc([O-])[n+](C)n1C	mol25310	Cc1cc(O)[n+](C)n1C
2.22	AttenGpKa training set	1	0	Cc1cc(O)[n+](C)n1C	Cc1cc([O-])[n+](C)n1C	mol25310	Cc1cc(O)[n+](C)n1C
0.6	AttenGpKa training set	1	0	NC(=O)c1c[nH+]cs1	NC(=O)c1cncs1	mol4237	NC(=O)c1cncs1
-3.65	AttenGpKa training set	2	1	O=C(O)Cn1cn[nH+][nH+]1,O=C(O)Cn1c[nH+]n[nH+]1,O=C(O)Cn1c[nH+][nH+]n1,O=C([O-])Cn1c[nH+][nH+][nH+]1	O=C(O)Cn1cn[nH+]n1,O=C([O-])Cn1cn[nH+][nH+]1,O=C(O)Cn1cnn[nH+]1,O=C([O-])Cn1c[nH+][nH+]n1,O=C(O)Cn1c[nH+]nn1,O=C([O-])Cn1c[nH+]n[nH+]1	mol13581	O=C(O)Cn1cnnn1
2.27	AttenGpKa training set	0	-1	O=C([O-])Cn1c[nH+]nn1,O=C([O-])Cn1cnn[nH+]1,O=C(O)Cn1cnnn1,O=C([O-])Cn1cn[nH+]n1	O=C([O-])Cn1cnnn1	mol13581	O=C(O)Cn1cnnn1
4.23	AttenGpKa training set	0	-1	Nc1nn[nH]c1C(=O)O,[NH3+]c1nn[nH]c1C(=O)[O-],Nc1n[nH+][nH]c1C(=O)[O-],Nc1[nH+]n[nH]c1C(=O)[O-]	Nc1nn[nH]c1C(=O)[O-],Nc1nn[n-]c1C(=O)O	mol25311	Nc1nn[nH]c1C(=O)O
9.31	AttenGpKa training set	-1	-2	Nc1nn[nH]c1C(=O)[O-],Nc1nn[n-]c1C(=O)O	Nc1nn[n-]c1C(=O)[O-]	mol25311	Nc1nn[nH]c1C(=O)O
-1.29	AttenGpKa training set	1	0	C[n+]1c[nH]nc1[N+](=O)[O-]	C[n+]1c[n-]nc1[N+](=O)[O-]	mol25312	C[n+]1c[nH]nc1[N+](=O)[O-]
-3.51	AttenGpKa training set	1	0	Cn1cnc([N+](=O)[O-])[nH+]1,Cn1c[nH+]c([N+](=O)[O-])n1	Cn1cnc([N+](=O)[O-])n1	mol25313	Cn1cnc([N+](=O)[O-])n1
-2.89	AttenGpKa training set	1	0	Cc1n[nH]c([N+](=O)[O-])[nH+]1,Cc1nc([N+](=O)[O-])[nH][nH+]1	Cc1n[nH]c([N+](=O)[O-])n1	mol25314	Cc1n[nH]c([N+](=O)[O-])n1
6.67	AttenGpKa training set	0	-1	Cc1n[nH]c([N+](=O)[O-])n1	Cc1n[n-]c([N+](=O)[O-])n1	mol25314	Cc1n[nH]c([N+](=O)[O-])n1
-4.53	AttenGpKa training set	2	1	O=C(O)Cn1[nH+]cn[nH+]1,O=C(O)Cn1n[nH+]c[nH+]1,O=C([O-])Cn1[nH+]c[nH+][nH+]1,O=C(O)Cn1nc[nH+][nH+]1	O=C([O-])Cn1nc[nH+][nH+]1,O=C([O-])Cn1n[nH+]c[nH+]1,O=C(O)Cn1nnc[nH+]1,O=C(O)Cn1ncn[nH+]1,O=C(O)Cn1nc[nH+]n1,O=C([O-])Cn1[nH+]cn[nH+]1	mol13580	O=C(O)Cn1ncnn1
2.12	AttenGpKa training set	0	-1	O=C(O)Cn1ncnn1,O=C([O-])Cn1nnc[nH+]1,O=C([O-])Cn1ncn[nH+]1,O=C([O-])Cn1nc[nH+]n1	O=C([O-])Cn1ncnn1	mol13580	O=C(O)Cn1ncnn1
-3.83	AttenGpKa training set	1	0	Cn1nc[nH+]c1[N+](=O)[O-],Cn1[nH+]cnc1[N+](=O)[O-]	Cn1ncnc1[N+](=O)[O-]	mol25315	Cn1ncnc1[N+](=O)[O-]
-2.72	AttenGpKa training set	1	0	O=C(O)Cc1n[nH+]n[nH]1,O=C(O)Cc1nn[nH+][nH]1,O=C([O-])Cc1[nH][nH+]n[nH+]1,O=C([O-])Cc1n[nH+][nH+][nH]1,O=C(O)Cc1[nH]nn[nH+]1,O=C([O-])Cc1[nH]n[nH+][nH+]1	O=C([O-])Cc1nn[nH+][nH]1,O=C([O-])Cc1n[nH+]n[nH]1,O=C([O-])Cc1[nH]nn[nH+]1,O=C(O)Cc1nnn[nH]1	mol13582	O=C(O)Cc1nnn[nH]1
3.1	AttenGpKa training set	0	-1	O=C([O-])Cc1nn[nH+][nH]1,O=C([O-])Cc1n[nH+]n[nH]1,O=C([O-])Cc1[nH]nn[nH+]1,O=C(O)Cc1nnn[nH]1	O=C(O)Cc1nnn[n-]1,O=C([O-])Cc1nnn[nH]1	mol13582	O=C(O)Cc1nnn[nH]1
5.32	AttenGpKa training set	0	-1	O=C([O-])Cc1nn[nH+][nH]1,O=C([O-])Cc1n[nH+]n[nH]1,O=C([O-])Cc1[nH]nn[nH+]1,O=C(O)Cc1nnn[nH]1	O=C(O)Cc1nnn[n-]1,O=C([O-])Cc1nnn[nH]1	mol13582	O=C(O)Cc1nnn[nH]1
5.89	AttenGpKa training set	1	0	CCc1csc([NH3+])n1,CCc1csc(N)[nH+]1	CCc1csc(N)n1	mol25316	CCc1csc(N)n1
1.68	AttenGpKa training set	2	1	[NH3+]CCc1csc[nH+]1	[NH3+]CCc1cscn1,NCCc1csc[nH+]1	mol1362	NCCc1cscn1
6.29	AttenGpKa training set	1	0	""	""	mol610	[H]/N=c1/[nH]c(C)c(C)s1
-0.79	AttenGpKa training set	2	1	CN1NC=C(C=O)[NH+]1[NH3+],CN1[NH2+]C=C(C=O)N1[NH3+],C[NH+]1[NH2+]C=C(C=O)N1N,C[NH+]1NC=C(C=O)N1[NH3+],CN1[NH2+]C=C(C=O)[NH+]1N,C[NH+]1NC=C(C=O)[NH+]1N	CN1NC=C(C=O)[NH+]1N,CN1[NH2+]C=C(C=O)N1N,CN1NC=C(C=O)N1[NH3+],C[NH+]1NC=C(C=O)N1N	mol25320	CN1NC=C(C=O)N1N
1.13	AttenGpKa training set	1	0	Cn1nnc(CO)c1[NH3+],Cn1[nH+]nc(CO)c1N,Cn1n[nH+]c(CO)c1N	Cn1nnc(CO)c1N	mol25321	Cn1nnc(CO)c1N
1.56	AttenGpKa training set	1	0	Cn1nc(N)c(CO)[nH+]1,Cn1nc([NH3+])c(CO)n1,Cn1nc(CO)c(N)[nH+]1	Cn1nc(N)c(CO)n1	mol25322	Cn1nc(N)c(CO)n1
-2.5	AttenGpKa training set	1	0	O=[N+]([O-])Nc1n[nH+]c[nH]1,O=[N+]([O-])Nc1[nH]cn[nH+]1,O=[N+]([O-])[NH2+]c1nnc[nH]1	O=[N+]([O-])Nc1nnc[nH]1	mol4291	O=[N+]([O-])Nc1nnc[nH]1
3.95	AttenGpKa training set	0	-1	O=[N+]([O-])Nc1nnc[nH]1	O=[N+]([O-])[N-]c1nnc[nH]1,O=[N+]([O-])Nc1nnc[n-]1	mol4291	O=[N+]([O-])Nc1nnc[nH]1
-9.06	AttenGpKa training set	2	1	Cn1n[nH+]c([N+](=O)[O-])[nH+]1,Cn1[nH+]nc([N+](=O)[O-])[nH+]1,Cn1nc([N+](=O)[O-])[nH+][nH+]1	Cn1n[nH+]c([N+](=O)[O-])n1,Cn1nnc([N+](=O)[O-])[nH+]1,Cn1nc([N+](=O)[O-])n[nH+]1	mol25323	Cn1nnc([N+](=O)[O-])n1
8.19	AttenGpKa training set	0	-1	Cc1n[nH]c(=S)n1C	Cc1n[n-]c(=S)n1C	mol9222	Cc1n[nH]c(=S)n1C
3.63	AttenGpKa training set	0	-1	O=[N+]([O-])c1n[nH]c(O)n1,O=[N+]([O-])c1nc([O-])[nH][nH+]1	O=[N+]([O-])c1n[nH]c([O-])n1,O=[N+]([O-])c1n[n-]c(O)n1	mol25325	O=[N+]([O-])c1n[nH]c(O)n1
-5.64	AttenGpKa training set	1	0	O=[N+]([O-])Nc1nn[nH+][nH]1,O=[N+]([O-])Nc1n[nH+]n[nH]1,O=[N+]([O-])Nc1[nH]nn[nH+]1,O=[N+]([O-])[NH2+]c1nnn[nH]1	O=[N+]([O-])Nc1nnn[nH]1	mol13626	O=[N+]([O-])Nc1nnn[nH]1
0.61	AttenGpKa training set	0	-1	O=[N+]([O-])Nc1nnn[nH]1	O=[N+]([O-])[N-]c1nnn[nH]1,O=[N+]([O-])Nc1nnn[n-]1	mol13626	O=[N+]([O-])Nc1nnn[nH]1
1.0	AttenGpKa training set	0	-1	O=[N+]([O-])Nc1nnn[nH]1	O=[N+]([O-])[N-]c1nnn[nH]1,O=[N+]([O-])Nc1nnn[n-]1	mol13626	O=[N+]([O-])Nc1nnn[nH]1
6.16	AttenGpKa training set	-1	-2	O=[N+]([O-])[N-]c1nnn[nH]1,O=[N+]([O-])Nc1nnn[n-]1	O=[N+]([O-])[N-]c1nnn[n-]1	mol13627	O=[N+]([O-])[N-]c1nnn[nH]1
2.23	AttenGpKa training set	1	0	Cc1[nH][nH+]c(C)c1Cl	Cc1n[nH]c(C)c1Cl	mol6824	Cc1n[nH]c(C)c1Cl
1.5	AttenGpKa training set	1	0	CCc1[nH+][nH]cc1Cl	CCc1n[nH]cc1Cl	mol6825	CCc1n[nH]cc1Cl
-4.8	AttenGpKa training set	2	1	Cn1c(O)[nH+][n+](C)c1O	Cn1c(O)[nH+][n+](C)c1[O-],Cn1c(O)n[n+](C)c1O	mol25326	Cn1c(O)n[n+](C)c1O
1.53	AttenGpKa training set	1	0	C[NH+]1NC=C(CO)N1N,CN1NC=C(CO)[NH+]1N,CN1NC=C(CO)N1[NH3+],CN1[NH2+]C=C(CO)N1N	CN1NC=C(CO)N1N	mol25327	CN1NC=C(CO)N1N
-2.48	AttenGpKa training set	1	0	Cc1[nH+]oc(C)c1Cl	Cc1noc(C)c1Cl	mol6723	Cc1noc(C)c1Cl
6.2	AttenGpKa training set	0	-1	N#Cc1nc(N)[nH]c1C#N	N#Cc1nc(N)[n-]c1C#N	mol25328	N#Cc1nc(N)[nH]c1C#N
1.6	AttenGpKa training set	1	0	c1c[nH]c(-c2[nH]cc[nH+]2)n1	c1c[nH]c(-c2ncc[nH]2)n1	mol3912	c1c[nH]c(-c2ncc[nH]2)n1
4.57	AttenGpKa training set	1	0	c1c[nH]c(-c2[nH]cc[nH+]2)n1	c1c[nH]c(-c2ncc[nH]2)n1	mol3912	c1c[nH]c(-c2ncc[nH]2)n1
2.4	AttenGpKa training set	0	-1	N#Cc1nc(F)[nH]c1C#N	N#Cc1nc(F)[n-]c1C#N	mol25329	N#Cc1nc(F)[nH]c1C#N
2.28	AttenGpKa training set	1	0	FC(F)(F)c1c[nH]c[nH+]1	FC(F)(F)c1c[nH]cn1	mol25330	FC(F)(F)c1c[nH]cn1
10.6	AttenGpKa training set	0	-1	FC(F)(F)c1c[nH]cn1	FC(F)(F)c1c[n-]cn1	mol25330	FC(F)(F)c1c[nH]cn1
3.96	AttenGpKa training set	1	0	c1[nH+][nH]c2c1CCCCC2	c1n[nH]c2c1CCCCC2	mol7799	c1n[nH]c2c1CCCCC2
4.65	AttenGpKa training set	1	0	Cc1[nH+][nH]c2c1CCCC2	Cc1n[nH]c2c1CCCC2	mol7819	Cc1n[nH]c2c1CCCC2
5.16	AttenGpKa training set	0	-1	Clc1n[nH]c(Cl)n1	Clc1n[n-]c(Cl)n1	mol25331	Clc1n[nH]c(Cl)n1
-7.0	AttenGpKa training set	1	0	FC(F)(F)c1n[nH+]n[nH]1,FC(F)(F)c1[nH]nn[nH+]1,FC(F)(F)c1nn[nH+][nH]1	FC(F)(F)c1nnn[nH]1	mol17831	FC(F)(F)c1nnn[nH]1
1.42	AttenGpKa training set	0	-1	FC(F)(F)c1nnn[nH]1	FC(F)(F)c1nnn[n-]1	mol17831	FC(F)(F)c1nnn[nH]1
-10.91	AttenGpKa training set	3	2	n1n[nH+]c(-c2n[nH+][nH+][nH]2)[nH]1,n1[nH]c(-c2[nH]n[nH+][nH+]2)n[nH+]1,n1n[nH+]c(-c2[nH][nH+]n[nH+]2)[nH]1,n1[nH]c(-c2[nH][nH+]n[nH+]2)n[nH+]1,n1nc(-c2[nH]n[nH+][nH+]2)[nH][nH+]1,n1n[nH]c(-c2[nH][nH+][nH+][nH+]2)n1,n1[nH]c(-c2n[nH+][nH+][nH]2)n[nH+]1,n1nc(-c2n[nH+][nH+][nH]2)[nH][nH+]1,n1nc(-c2[nH][nH+]n[nH+]2)[nH][nH+]1,n1n[nH+]c(-c2[nH]n[nH+][nH+]2)[nH]1	n1nc(-c2nn[nH+][nH]2)[nH][nH+]1,n1n[nH]c(-c2[nH]n[nH+][nH+]2)n1,n1n[nH]c(-c2n[nH+][nH+][nH]2)n1,n1[nH]c(-c2nn[nH+][nH]2)n[nH+]1,n1n[nH+]c(-c2n[nH+]n[nH]2)[nH]1,n1n[nH+]c(-c2[nH]nn[nH+]2)[nH]1,n1[nH]c(-c2n[nH+]n[nH]2)n[nH+]1,n1n[nH]c(-c2[nH][nH+]n[nH+]2)n1,n1n[nH+]c(-c2nn[nH+][nH]2)[nH]1	mol25335	n1n[nH]c(-c2nnn[nH]2)n1
-5.47	AttenGpKa training set	4	3	n1[nH]c(-c2[nH][nH+][nH+][nH+]2)n[nH+]1,n1[nH]c(-c2n[nH+][nH+][nH]2)[nH+][nH+]1,n1nc(-c2[nH][nH+][nH+][nH+]2)[nH][nH+]1,n1n[nH+]c(-c2[nH][nH+][nH+][nH+]2)[nH]1,n1[nH+][nH]c(-c2n[nH+][nH+][nH]2)[nH+]1,n1[nH]c(-c2[nH]n[nH+][nH+]2)[nH+][nH+]1,n1[nH]c(-c2[nH][nH+]n[nH+]2)[nH+][nH+]1,n1[nH+][nH+][nH]c1-c1n[nH+][nH+][nH]1,n1[nH+][nH]c(-c2[nH][nH+]n[nH+]2)[nH+]1	n1n[nH+]c(-c2n[nH+][nH+][nH]2)[nH]1,n1[nH]c(-c2[nH]n[nH+][nH+]2)n[nH+]1,n1n[nH+]c(-c2[nH][nH+]n[nH+]2)[nH]1,n1[nH]c(-c2[nH][nH+]n[nH+]2)n[nH+]1,n1nc(-c2[nH]n[nH+][nH+]2)[nH][nH+]1,n1n[nH]c(-c2[nH][nH+][nH+][nH+]2)n1,n1[nH]c(-c2n[nH+][nH+][nH]2)n[nH+]1,n1nc(-c2n[nH+][nH+][nH]2)[nH][nH+]1,n1nc(-c2[nH][nH+]n[nH+]2)[nH][nH+]1,n1n[nH+]c(-c2[nH]n[nH+][nH+]2)[nH]1	mol25335	n1n[nH]c(-c2nnn[nH]2)n1
1.41	AttenGpKa training set	0	-1	n1n[nH]c(-c2nnn[nH]2)n1	n1n[n-]c(-c2nnn[nH]2)n1	mol25335	n1n[nH]c(-c2nnn[nH]2)n1
4.25	AttenGpKa training set	-1	-2	n1n[n-]c(-c2nnn[nH]2)n1	n1n[n-]c(-c2nnn[n-]2)n1	mol25335	n1n[nH]c(-c2nnn[nH]2)n1
4.51	AttenGpKa training set	1	0	CCc1[nH][nH+]c(CC)c1C	CCc1n[nH]c(CC)c1C	mol6838	CCc1n[nH]c(CC)c1C
9.69	AttenGpKa training set	0	-1	C1CN[C@H](c2nnn[nH]2)C1	C1CN[C@H](c2nnn[n-]2)C1	mol25337	C1CN[C@H](c2nnn[nH]2)C1
2.25	AttenGpKa training set	1	0	C1CN[C@H](c2nn[nH+][nH]2)C1,C1CN[C@H](c2[nH]nn[nH+]2)C1,C1CN[C@H](c2n[nH+]n[nH]2)C1,C1C[NH2+][C@H](c2nnn[nH]2)C1	C1CN[C@H](c2nnn[nH]2)C1	mol25337	C1CN[C@H](c2nnn[nH]2)C1
3.31	AttenGpKa training set	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
6.35	AttenGpKa training set	1	0	COC(=O)Cn1cc[nH+]c1	COC(=O)Cn1ccnc1	mol18491	COC(=O)Cn1ccnc1
7.56	AttenGpKa training set	0	-1	O=C(O)CCc1c[nH]cn1,O=C([O-])CCc1c[nH]c[nH+]1	O=C(O)CCc1c[n-]cn1,O=C([O-])CCc1c[nH]cn1	mol12978	O=C(O)CCc1c[nH]cn1
3.9	AttenGpKa training set	0	-1	Cc1cc(C)n(C(=O)[O-])[nH+]1,Cc1cc(C)n(C(=O)O)n1	Cc1cc(C)n(C(=O)[O-])n1	mol25339	Cc1cc(C)n(C(=O)O)n1
4.24	AttenGpKa training set	0	-1	Cc1cc(C(=O)[O-])[nH+]n1C,Cc1cc(C(=O)O)nn1C	Cc1cc(C(=O)[O-])nn1C	mol9750	Cc1cc(C(=O)O)nn1C
3.51	AttenGpKa training set	1	0	CCOc1cc(C)[nH+]n1C	CCOc1cc(C)nn1C	mol6893	CCOc1cc(C)nn1C
2.05	AttenGpKa training set	1	0	CCOc1cc(C)n(C)[nH+]1	CCOc1cc(C)n(C)n1	mol6892	CCOc1cc(C)n(C)n1
10.09	AttenGpKa training set	0	-1	CCc1c[nH]nc1[N+](=O)[O-]	CCc1c[n-]nc1[N+](=O)[O-]	mol25340	CCc1c[nH]nc1[N+](=O)[O-]
-2.13	AttenGpKa training set	1	0	CCn1cc([N+](=O)[O-])c[nH+]1	CCn1cc([N+](=O)[O-])cn1	mol25341	CCn1cc([N+](=O)[O-])cn1
-2.32	AttenGpKa training set	1	0	CCn1[nH+]ccc1[N+](=O)[O-]	CCn1nccc1[N+](=O)[O-]	mol25342	CCn1nccc1[N+](=O)[O-]
10.46	AttenGpKa training set	0	-1	Cc1n[nH]c(C)c1[N+](=O)[O-]	Cc1n[n-]c(C)c1[N+](=O)[O-]	mol6885	Cc1n[nH]c(C)c1[N+](=O)[O-]
-0.543333333	AttenGpKa training set	1	0	Cc1[nH][nH+]c(C)c1[N+](=O)[O-]	Cc1n[nH]c(C)c1[N+](=O)[O-]	mol6885	Cc1n[nH]c(C)c1[N+](=O)[O-]
-4.71	AttenGpKa training set	1	0	CCn1ccc([N+](=O)[O-])[nH+]1	CCn1ccc([N+](=O)[O-])n1	mol25343	CCn1ccc([N+](=O)[O-])n1
9.5	AttenGpKa training set	1	0	C[NH2+]Cc1sccc1C	CNCc1sccc1C	mol25344	CNCc1sccc1C
1.93	AttenGpKa training set	1	0	Cn1cc[n+](CC(=O)O)c1	Cn1cc[n+](CC(=O)[O-])c1	mol25345	Cn1cc[n+](CC(=O)O)c1
2.8	AttenGpKa training set	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
2.8	AttenGpKa training set	1	0	CC(C)c1c(O)[nH][nH+]c1N,CC(C)c1c([NH3+])n[nH]c1O,CC(C)c1c([O-])[nH][nH+]c1[NH3+]	CC(C)c1c([NH3+])n[nH]c1[O-],CC(C)c1c(N)n[nH]c1O,CC(C)c1c([O-])[nH][nH+]c1N	mol25346	CC(C)c1c(N)n[nH]c1O
2.05	AttenGpKa training set	1	0	Cc1c(C)n(C)[n+](C)c1O	Cc1c(C)n(C)[n+](C)c1[O-]	mol25347	Cc1c(C)n(C)[n+](C)c1O
2.83	AttenGpKa training set	0	-1	Cn1nnnc1CC(=O)O,Cn1n[nH+]nc1CC(=O)[O-],Cn1nn[nH+]c1CC(=O)[O-],Cn1[nH+]nnc1CC(=O)[O-]	Cn1nnnc1CC(=O)[O-]	mol12952	Cn1nnnc1CC(=O)O
3.44	AttenGpKa training set	0	-1	Cn1nnc(CC(=O)[O-])[nH+]1,Cn1nc(CC(=O)[O-])n[nH+]1,Cn1n[nH+]c(CC(=O)[O-])n1,Cn1nnc(CC(=O)O)n1	Cn1nnc(CC(=O)[O-])n1	mol12953	Cn1nnc(CC(=O)O)n1
4.31	AttenGpKa training set	0	-1	CCOC(=O)c1nnn[nH]1	CCOC(=O)c1nnn[n-]1	mol25348	CCOC(=O)c1nnn[nH]1
6.57	AttenGpKa training set	0	-1	CCc1n[nH]c([N+](=O)[O-])n1	CCc1n[n-]c([N+](=O)[O-])n1	mol25349	CCc1n[nH]c([N+](=O)[O-])n1
5.91	AttenGpKa training set	1	0	CCCc1csc([NH3+])n1,CCCc1csc(N)[nH+]1	CCCc1csc(N)n1	mol25350	CCCc1csc(N)n1
9.22	AttenGpKa training set	1	0	C[NH2+]Cc1csc(C)n1,CNCc1csc(C)[nH+]1	CNCc1csc(C)n1	mol25351	CNCc1csc(C)n1
2.2	AttenGpKa training set	0	-1	N#Cc1nc(C#N)c(C#N)[nH]1	N#Cc1nc(C#N)c(C#N)[n-]1	mol25354	N#Cc1nc(C#N)c(C#N)[nH]1
-0.9	AttenGpKa training set	1	0	COc1[nH]cc([N+](=O)[O-])[nH+]1	COc1nc([N+](=O)[O-])c[nH]1	mol25355	COc1nc([N+](=O)[O-])c[nH]1
6.06	AttenGpKa training set	0	-1	COc1nc([N+](=O)[O-])c[nH]1	COc1nc([N+](=O)[O-])c[n-]1	mol25355	COc1nc([N+](=O)[O-])c[nH]1
4.75	AttenGpKa training set	0	-1	Cc1nc(N[N+](=O)[O-])n[nH]1	Cc1nc([N-][N+](=O)[O-])n[nH]1,Cc1nc(N[N+](=O)[O-])n[n-]1	mol13090	Cc1nc(N[N+](=O)[O-])n[nH]1
4.3	AttenGpKa training set	0	-1	Cc1nc(N[N+](=O)[O-])n[nH]1	Cc1nc([N-][N+](=O)[O-])n[nH]1,Cc1nc(N[N+](=O)[O-])n[n-]1	mol13090	Cc1nc(N[N+](=O)[O-])n[nH]1
11.23	AttenGpKa training set	-1	-2	Cc1nc([N-][N+](=O)[O-])n[nH]1,Cc1nc(N[N+](=O)[O-])n[n-]1	Cc1nc([N-][N+](=O)[O-])n[n-]1	mol13091	Cc1nc([N-][N+](=O)[O-])n[nH]1
11.1	AttenGpKa training set	-1	-2	Cc1nc([N-][N+](=O)[O-])n[nH]1,Cc1nc(N[N+](=O)[O-])n[n-]1	Cc1nc([N-][N+](=O)[O-])n[n-]1	mol13091	Cc1nc([N-][N+](=O)[O-])n[nH]1
0.1	AttenGpKa training set	2	1	C[NH+]1NC=C(C(N)=O)[NH+]1N,CN1[NH2+]C=C(C(N)=O)[NH+]1N,C[NH+]1NC=C(C(N)=O)N1[NH3+],C[NH+]1[NH2+]C=C(C(N)=O)N1N,CN1NC=C(C(N)=O)[NH+]1[NH3+],CN1[NH2+]C=C(C(N)=O)N1[NH3+]	C[NH+]1NC=C(C(N)=O)N1N,CN1[NH2+]C=C(C(N)=O)N1N,CN1NC=C(C(N)=O)N1[NH3+],CN1NC=C(C(N)=O)[NH+]1N	mol25358	CN1NC=C(C(N)=O)N1N
-5.83	AttenGpKa training set	1	0	Cn1nnnc1[NH2+][N+](=O)[O-],Cn1nn[nH+]c1N[N+](=O)[O-],Cn1n[nH+]nc1N[N+](=O)[O-],Cn1[nH+]nnc1N[N+](=O)[O-]	Cn1nnnc1N[N+](=O)[O-]	mol25359	Cn1nnnc1N[N+](=O)[O-]
0.79	AttenGpKa training set	0	-1	Cn1nnnc1N[N+](=O)[O-]	Cn1nnnc1[N-][N+](=O)[O-]	mol25359	Cn1nnnc1N[N+](=O)[O-]
6.04	AttenGpKa training set	0	-1	Cn1nnnc1N[N+](=O)[O-]	Cn1nnnc1[N-][N+](=O)[O-]	mol25359	Cn1nnnc1N[N+](=O)[O-]
-4.73	AttenGpKa training set	1	0	Cn1n[nH+]c(N[N+](=O)[O-])n1,Cn1nc(N[N+](=O)[O-])n[nH+]1,Cn1nnc(N[N+](=O)[O-])[nH+]1,Cn1nnc([NH2+][N+](=O)[O-])n1	Cn1nnc(N[N+](=O)[O-])n1	mol13012	Cn1nnc(N[N+](=O)[O-])n1
1.48	AttenGpKa training set	0	-1	Cn1nnc(N[N+](=O)[O-])n1	Cn1nnc([N-][N+](=O)[O-])n1	mol13012	Cn1nnc(N[N+](=O)[O-])n1
0.29	AttenGpKa training set	1	0	C[NH+]1[NH2+]C=C(C(=O)[O-])N1N,CN1NC=C(C(=O)O)[NH+]1N,C[NH+]1NC=C(C(=O)O)N1N,CN1[NH2+]C=C(C(=O)O)N1N,C[NH+]1NC=C(C(=O)[O-])N1[NH3+],CN1NC=C(C(=O)[O-])[NH+]1[NH3+],C[NH+]1NC=C(C(=O)[O-])[NH+]1N,CN1[NH2+]C=C(C(=O)[O-])[NH+]1N,CN1NC=C(C(=O)O)N1[NH3+],CN1[NH2+]C=C(C(=O)[O-])N1[NH3+]	CN1NC=C(C(=O)O)N1N,CN1[NH2+]C=C(C(=O)[O-])N1N,CN1NC=C(C(=O)[O-])[NH+]1N,CN1NC=C(C(=O)[O-])N1[NH3+],C[NH+]1NC=C(C(=O)[O-])N1N	mol25360	CN1NC=C(C(=O)O)N1N
3.77	AttenGpKa training set	0	-1	CN1NC=C(C(=O)O)N1N,CN1[NH2+]C=C(C(=O)[O-])N1N,CN1NC=C(C(=O)[O-])[NH+]1N,CN1NC=C(C(=O)[O-])N1[NH3+],C[NH+]1NC=C(C(=O)[O-])N1N	CN1NC=C(C(=O)[O-])N1N	mol25360	CN1NC=C(C(=O)O)N1N
2.13	AttenGpKa training set	1	0	c1ccc(-c2cc[nH][nH+]2)cc1	c1ccc(-c2cc[nH]n2)cc1	mol6921	c1ccc(-c2cc[nH]n2)cc1
13.84	AttenGpKa training set	0	-1	c1ccc(-c2cc[nH]n2)cc1	c1ccc(-c2cc[n-]n2)cc1	mol6921	c1ccc(-c2cc[nH]n2)cc1
0.43	AttenGpKa training set	1	0	c1ccc(-n2ccc[nH+]2)cc1	c1ccc(-n2cccn2)cc1	mol6920	c1ccc(-n2cccn2)cc1
1.64	AttenGpKa training set	1	0	c1ccc(-c2c[nH][nH+]c2)cc1	c1ccc(-c2cn[nH]c2)cc1	mol13993	c1ccc(-c2cn[nH]c2)cc1
13.64	AttenGpKa training set	0	-1	c1ccc(-c2cn[nH]c2)cc1	c1ccc(-c2cn[n-]c2)cc1	mol13993	c1ccc(-c2cn[nH]c2)cc1
5.1	AttenGpKa training set	1	0	c1ccc(-n2cc[nH+]c2)cc1	c1ccc(-n2ccnc2)cc1	mol6699	c1ccc(-n2ccnc2)cc1
6.0	AttenGpKa training set	1	0	c1ccc(-c2c[nH]c[nH+]2)cc1	c1ccc(-c2c[nH]cn2)cc1	mol3921	c1ccc(-c2c[nH]cn2)cc1
13.42	AttenGpKa training set	0	-1	c1ccc(-c2c[nH]cn2)cc1	c1ccc(-c2c[n-]cn2)cc1	mol3921	c1ccc(-c2c[nH]cn2)cc1
13.4	AttenGpKa training set	0	-1	c1ccc(-c2c[nH]cn2)cc1	c1ccc(-c2c[n-]cn2)cc1	mol3921	c1ccc(-c2c[nH]cn2)cc1
13.1	AttenGpKa training set	0	-1	c1ccc(-c2ncc[nH]2)cc1	c1ccc(-c2ncc[n-]2)cc1	mol3920	c1ccc(-c2ncc[nH]2)cc1
6.39	AttenGpKa training set	1	0	c1ccc(-c2[nH]cc[nH+]2)cc1	c1ccc(-c2ncc[nH]2)cc1	mol3920	c1ccc(-c2ncc[nH]2)cc1
4.07	AttenGpKa training set	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
0.93	AttenGpKa training set	1	0	Nc1[nH+]c([N+](=O)[O-])cs1,[NH3+]c1nc([N+](=O)[O-])cs1	Nc1nc([N+](=O)[O-])cs1	mol25361	Nc1nc([N+](=O)[O-])cs1
-3.22	AttenGpKa training set	1	0	c1ccc(-c2cc[nH+]o2)cc1	c1ccc(-c2ccno2)cc1	mol6736	c1ccc(-c2ccno2)cc1
-3.18	AttenGpKa training set	1	0	c1ccc(-c2cco[nH+]2)cc1	c1ccc(-c2ccon2)cc1	mol6735	c1ccc(-c2ccon2)cc1
2.04	AttenGpKa training set	1	0	c1ccc(-c2nc[nH][nH+]2)cc1,c1ccc(-c2n[nH]c[nH+]2)cc1	c1ccc(-c2nc[nH]n2)cc1	mol7678	c1ccc(-c2nc[nH]n2)cc1
9.15	AttenGpKa training set	0	-1	c1ccc(-c2nc[nH]n2)cc1	c1ccc(-c2nc[n-]n2)cc1	mol7678	c1ccc(-c2nc[nH]n2)cc1
0.4	AttenGpKa training set	1	0	c1ccc(-c2c[nH+]n[nH]2)cc1,c1ccc(-c2cn[nH+][nH]2)cc1	c1ccc(-c2cnn[nH]2)cc1	mol17064	c1ccc(-c2cnn[nH]2)cc1
6.25	AttenGpKa training set	0	-1	c1ccc(-c2cnn[nH]2)cc1	c1ccc(-c2cnn[n-]2)cc1	mol17064	c1ccc(-c2cnn[nH]2)cc1
1.33	AttenGpKa training set	2	1	c1ccc(-c2c[nH]c[nH+]2)[nH+]c1	c1ccc(-c2c[nH]cn2)[nH+]c1,c1ccc(-c2c[nH]c[nH+]2)nc1	mol3922	c1ccc(-c2c[nH]cn2)nc1
5.49	AttenGpKa training set	1	0	c1ccc(-c2c[nH]cn2)[nH+]c1,c1ccc(-c2c[nH]c[nH+]2)nc1	c1ccc(-c2c[nH]cn2)nc1	mol3922	c1ccc(-c2c[nH]cn2)nc1
-0.7	AttenGpKa training set	2	1	c1ccc(-c2[nH]cc[nH+]2)[nH+]c1	c1ccc(-c2ncc[nH]2)[nH+]c1,c1ccc(-c2[nH]cc[nH+]2)nc1	mol6701	c1ccc(-c2ncc[nH]2)nc1
5.36	AttenGpKa training set	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
3.79	AttenGpKa training set	1	0	Brc1[nH]cc[nH+]1	Brc1ncc[nH]1	mol6645	Brc1ncc[nH]1
10.89	AttenGpKa training set	0	-1	Brc1ncc[nH]1	Brc1ncc[n-]1	mol6645	Brc1ncc[nH]1
0.64	AttenGpKa training set	1	0	Brc1c[nH][nH+]c1	Brc1cn[nH]c1	mol6800	Brc1cn[nH]c1
3.8	AttenGpKa training set	1	0	Brc1c[nH]c[nH+]1	Brc1c[nH]cn1	mol6646	Brc1c[nH]cn1
12.16	AttenGpKa training set	0	-1	Brc1c[nH]cn1	Brc1c[n-]cn1	mol6646	Brc1c[nH]cn1
4.83	AttenGpKa training set	0	-1	c1ccc(-c2nn[nH]n2)cc1	c1ccc(-c2nn[n-]n2)cc1	mol13980	c1ccc(-c2nn[nH]n2)cc1
-2.32	AttenGpKa training set	1	0	c1ccc(-c2nn[nH][nH+]2)cc1,c1ccc(-c2n[nH][nH+]n2)cc1,c1ccc(-c2n[nH]n[nH+]2)cc1	c1ccc(-c2nn[nH]n2)cc1	mol13980	c1ccc(-c2nn[nH]n2)cc1
7.9	AttenGpKa training set	0	-1	Brc1nc[nH]n1	Brc1nc[n-]n1	mol25362	Brc1nc[nH]n1
-3.62	AttenGpKa training set	1	0	O=[N+]([O-])c1c[nH+]c(Cl)[nH]1	O=[N+]([O-])c1cnc(Cl)[nH]1	mol25363	O=[N+]([O-])c1cnc(Cl)[nH]1
5.86	AttenGpKa training set	0	-1	O=[N+]([O-])c1cnc(Cl)[nH]1	O=[N+]([O-])c1cnc(Cl)[n-]1	mol25363	O=[N+]([O-])c1cnc(Cl)[nH]1
-1.48	AttenGpKa training set	1	0	O=[N+]([O-])c1[nH]c[nH+]c1Cl	O=[N+]([O-])c1[nH]cnc1Cl	mol6661	O=[N+]([O-])c1[nH]cnc1Cl
5.9	AttenGpKa training set	0	-1	O=[N+]([O-])c1[nH]cnc1Cl	O=[N+]([O-])c1[n-]cnc1Cl	mol6661	O=[N+]([O-])c1[nH]cnc1Cl
-5.2	AttenGpKa training set	1	0	Brc1n[nH+]n[nH]1,Brc1[nH]nn[nH+]1,Brc1nn[nH+][nH]1	Brc1nnn[nH]1	mol15834	Brc1nnn[nH]1
2.13	AttenGpKa training set	0	-1	Brc1nnn[nH]1	Brc1nnn[n-]1	mol15834	Brc1nnn[nH]1
5.65	AttenGpKa training set	2	1	c1[nH]cc(Cc2c[nH]c[nH+]2)[nH+]1	c1nc(Cc2c[nH]c[nH+]2)c[nH]1	mol6676	c1nc(Cc2c[nH]cn2)c[nH]1
7.51	AttenGpKa training set	1	0	c1nc(Cc2c[nH]c[nH+]2)c[nH]1	c1nc(Cc2c[nH]cn2)c[nH]1	mol6676	c1nc(Cc2c[nH]cn2)c[nH]1
4.95	AttenGpKa training set	2	1	c1c[nH+]c(Cc2[nH]cc[nH+]2)[nH]1	c1c[nH]c(Cc2[nH]cc[nH+]2)n1	mol13983	c1c[nH]c(Cc2ncc[nH]2)n1
7.31	AttenGpKa training set	0	-1	c1c[nH]c(Cc2ncc[nH]2)n1	c1c[n-]c(Cc2ncc[nH]2)n1	mol13983	c1c[nH]c(Cc2ncc[nH]2)n1
4.57	AttenGpKa training set	1	0	Cc1[nH+][nH]c2c1CCCCC2	Cc1n[nH]c2c1CCCCC2	mol7800	Cc1n[nH]c2c1CCCCC2
4.3	AttenGpKa training set	1	0	CCc1[nH][nH+]c(C2CC2)c1C	CCc1[nH]nc(C2CC2)c1C	mol6833	CCc1[nH]nc(C2CC2)c1C
2.6	AttenGpKa training set	0	-1	N#Cc1nc(Cl)[nH]c1C#N	N#Cc1nc(Cl)[n-]c1C#N	mol25367	N#Cc1nc(Cl)[nH]c1C#N
4.27	AttenGpKa training set	1	0	Cc1[nH][nH+]c(C)c1C(C)(C)C	Cc1n[nH]c(C)c1C(C)(C)C	mol25368	Cc1n[nH]c(C)c1C(C)(C)C
7.09	AttenGpKa training set	1	0	COC(=O)Cn1cc[nH+]c1C	COC(=O)Cn1ccnc1C	mol25369	COC(=O)Cn1ccnc1C
7.51	AttenGpKa training set	0	-1	O=C([O-])CCCc1c[nH]c[nH+]1,O=C(O)CCCc1c[nH]cn1	O=C([O-])CCCc1c[nH]cn1,O=C(O)CCCc1c[n-]cn1	mol5406	O=C(O)CCCc1c[nH]cn1
6.97	AttenGpKa training set	1	0	CC(=O)OCCc1c[nH]c[nH+]1	CC(=O)OCCc1c[nH]cn1	mol3901	CC(=O)OCCc1c[nH]cn1
-0.95	AttenGpKa training set	1	0	Cc1[nH+]n(C)c(C)c1[N+](=O)[O-]	Cc1nn(C)c(C)c1[N+](=O)[O-]	mol25370	Cc1nn(C)c(C)c1[N+](=O)[O-]
3.37	AttenGpKa training set	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
-1.53	AttenGpKa training set	1	0	O=C(O)c1[nH]c[nH+]c1C(=O)O	O=C(O)c1nc[nH]c1C(=O)O,O=C(O)c1[nH]c[nH+]c1C(=O)[O-],O=C([O-])c1[nH]c[nH+]c1C(=O)O	mol14153	O=C(O)c1nc[nH]c1C(=O)O
2.93	AttenGpKa training set	0	-1	O=C(O)c1nc[nH]c1C(=O)O,O=C(O)c1[nH]c[nH+]c1C(=O)[O-],O=C([O-])c1[nH]c[nH+]c1C(=O)O	O=C(O)c1nc[nH]c1C(=O)[O-],O=C([O-])c1nc[nH]c1C(=O)O,O=C([O-])c1[nH]c[nH+]c1C(=O)[O-],O=C(O)c1nc[n-]c1C(=O)O	mol14153	O=C(O)c1nc[nH]c1C(=O)O
8.04	AttenGpKa training set	-1	-2	O=C(O)c1nc[nH]c1C(=O)[O-],O=C([O-])c1nc[nH]c1C(=O)O,O=C([O-])c1[nH]c[nH+]c1C(=O)[O-],O=C(O)c1nc[n-]c1C(=O)O	O=C([O-])c1nc[nH]c1C(=O)[O-],O=C(O)c1nc[n-]c1C(=O)[O-],O=C([O-])c1nc[n-]c1C(=O)O	mol14153	O=C(O)c1nc[nH]c1C(=O)O
13.42	AttenGpKa training set	-2	-3	O=C([O-])c1nc[nH]c1C(=O)[O-],O=C(O)c1nc[n-]c1C(=O)[O-],O=C([O-])c1nc[n-]c1C(=O)O	O=C([O-])c1nc[n-]c1C(=O)[O-]	mol14153	O=C(O)c1nc[nH]c1C(=O)O
2.5	AttenGpKa training set	1	0	Cc1[nH+]c(N)c([N+](=O)[O-])n1C,Cc1nc([NH3+])c([N+](=O)[O-])n1C	Cc1nc(N)c([N+](=O)[O-])n1C	mol25371	Cc1nc(N)c([N+](=O)[O-])n1C
0.33	AttenGpKa training set	1	0	Cc1[nH+]c([N+](=O)[O-])c(N)n1C,Cc1nc([N+](=O)[O-])c([NH3+])n1C	Cc1nc([N+](=O)[O-])c(N)n1C	mol25372	Cc1nc([N+](=O)[O-])c(N)n1C
6.52	AttenGpKa training set	0	-1	CCCc1n[nH]c([N+](=O)[O-])n1	CCCc1n[n-]c([N+](=O)[O-])n1	mol25373	CCCc1n[nH]c([N+](=O)[O-])n1
5.91	AttenGpKa training set	1	0	CCCCc1csc(N)[nH+]1,CCCCc1csc([NH3+])n1	CCCCc1csc(N)n1	mol25374	CCCCc1csc(N)n1
2.65	AttenGpKa training set	1	0	N#CSc1csc(N)[nH+]1,N#CSc1csc([NH3+])n1	N#CSc1csc(N)n1	mol25376	N#CSc1csc(N)n1
1.86	AttenGpKa training set	0	-1	O=C(O)c1[nH]n[nH+]c1C(=O)[O-],O=C([O-])c1[nH][nH+][nH+]c1C(=O)[O-],O=C(O)c1n[nH+][nH]c1C(=O)[O-],O=C(O)c1nn[nH]c1C(=O)O,O=C([O-])c1n[nH+][nH]c1C(=O)O,O=C([O-])c1[nH]n[nH+]c1C(=O)O	O=C([O-])c1[nH]n[nH+]c1C(=O)[O-],O=C(O)c1nn[n-]c1C(=O)O,O=C([O-])c1nn[nH]c1C(=O)O,O=C([O-])c1n[nH+][nH]c1C(=O)[O-],O=C(O)c1nn[nH]c1C(=O)[O-]	mol25377	O=C(O)c1nn[nH]c1C(=O)O
5.9	AttenGpKa training set	-2	-3	O=C([O-])c1nn[nH]c1C(=O)[O-],O=C([O-])c1nn[n-]c1C(=O)O,O=C(O)c1nn[n-]c1C(=O)[O-]	O=C([O-])c1nn[n-]c1C(=O)[O-]	mol25377	O=C(O)c1nn[nH]c1C(=O)O
9.3	AttenGpKa training set	-2	-3	O=C([O-])c1nn[nH]c1C(=O)[O-],O=C([O-])c1nn[n-]c1C(=O)O,O=C(O)c1nn[n-]c1C(=O)[O-]	O=C([O-])c1nn[n-]c1C(=O)[O-]	mol25377	O=C(O)c1nn[nH]c1C(=O)O
-1.03	AttenGpKa training set	1	0	COc1[nH+]cc([N+](=O)[O-])n1C	COc1ncc([N+](=O)[O-])n1C	mol25378	COc1ncc([N+](=O)[O-])n1C
-0.44	AttenGpKa training set	1	0	COc1[nH+]c([N+](=O)[O-])cn1C	COc1nc([N+](=O)[O-])cn1C	mol25379	COc1nc([N+](=O)[O-])cn1C
3.14	AttenGpKa training set	0	-1	O=[N+]([O-])c1cc([N+](=O)[O-])[nH]n1	O=[N+]([O-])c1cc([N+](=O)[O-])[n-]n1	mol25381	O=[N+]([O-])c1cc([N+](=O)[O-])[nH]n1
5.48	AttenGpKa training set	0	-1	O=[N+]([O-])c1c[nH]nc1[N+](=O)[O-]	O=[N+]([O-])c1c[n-]nc1[N+](=O)[O-]	mol25382	O=[N+]([O-])c1c[nH]nc1[N+](=O)[O-]
6.03	AttenGpKa training set	-1	-2	O=C([O-])c1nc([N+](=O)[O-])n[nH]1,O=C(O)c1nc([N+](=O)[O-])n[n-]1	O=C([O-])c1nc([N+](=O)[O-])n[n-]1	mol25383	O=C(O)c1nc([N+](=O)[O-])n[nH]1
5.24	AttenGpKa training set	1	0	Cc1ccc(-n2cc[nH+]c2)cc1	Cc1ccc(-n2ccnc2)cc1	mol6693	Cc1ccc(-n2ccnc2)cc1
5.24	AttenGpKa training set	1	0	Cc1cccc(-n2cc[nH+]c2)c1	Cc1cccc(-n2ccnc2)c1	mol6692	Cc1cccc(-n2ccnc2)c1
6.09	AttenGpKa training set	1	0	c1ccc(Cn2cc[nH+]c2)cc1	c1ccc(Cn2ccnc2)cc1	mol6642	c1ccc(Cn2ccnc2)cc1
2.68	AttenGpKa training set	1	0	Cc1c[nH][nH+]c1-c1ccccc1	Cc1c[nH]nc1-c1ccccc1	mol6917	Cc1c[nH]nc1-c1ccccc1
7.19	AttenGpKa training set	1	0	c1ccc(Cc2[nH]cc[nH+]2)cc1	c1ccc(Cc2ncc[nH]2)cc1	mol25386	c1ccc(Cc2ncc[nH]2)cc1
5.78	AttenGpKa training set	1	0	C[n+]1c[nH]c(-c2ccccc2)c1	C[n+]1c[n-]c(-c2ccccc2)c1	mol25387	C[n+]1c[nH]c(-c2ccccc2)c1
1.4	AttenGpKa training set	1	0	Cn1cc(-c2ccccc2)c[nH+]1	Cn1cc(-c2ccccc2)cn1	mol25388	Cn1cc(-c2ccccc2)cn1
2.92	AttenGpKa training set	1	0	Cc1cc(-c2ccccc2)[nH][nH+]1	Cc1cc(-c2ccccc2)[nH]n1	mol6916	Cc1cc(-c2ccccc2)[nH]n1
14.3	AttenGpKa training set	0	-1	Cc1cc(-c2ccccc2)[nH]n1	Cc1cc(-c2ccccc2)[n-]n1	mol6916	Cc1cc(-c2ccccc2)[nH]n1
-0.63	AttenGpKa training set	0	-1	O=[N+]([O-])c1n[nH]c([N+](=O)[O-])n1	O=[N+]([O-])c1n[n-]c([N+](=O)[O-])n1	mol25389	O=[N+]([O-])c1n[nH]c([N+](=O)[O-])n1
-2.45	AttenGpKa training set	1	0	Cc1cc(-c2ccccc2)o[nH+]1	Cc1cc(-c2ccccc2)on1	mol6734	Cc1cc(-c2ccccc2)on1
4.73	AttenGpKa training set	1	0	[NH3+]c1cnn(-c2ccccc2)c1,Nc1c[nH+]n(-c2ccccc2)c1	Nc1cnn(-c2ccccc2)c1	mol6797	Nc1cnn(-c2ccccc2)c1
3.09	AttenGpKa training set	1	0	Nc1cc[nH+]n1-c1ccccc1,[NH3+]c1ccnn1-c1ccccc1	Nc1ccnn1-c1ccccc1	mol6798	Nc1ccnn1-c1ccccc1
-3.71	AttenGpKa training set	1	0	Cn1nc(-c2ccccc2)c[nH+]1,Cn1ncc(-c2ccccc2)[nH+]1	Cn1ncc(-c2ccccc2)n1	mol25390	Cn1ncc(-c2ccccc2)n1
2.91	AttenGpKa training set	1	0	Nc1ccn(-c2ccccc2)[nH+]1,[NH3+]c1ccn(-c2ccccc2)n1	Nc1ccn(-c2ccccc2)n1	mol6796	Nc1ccn(-c2ccccc2)n1
0.05	AttenGpKa training set	1	0	Cn1cc(-c2ccccc2)[nH+]n1,Cn1cc(-c2ccccc2)n[nH+]1	Cn1cc(-c2ccccc2)nn1	mol25391	Cn1cc(-c2ccccc2)nn1
0.24	AttenGpKa training set	1	0	Cc1c[nH][nH+]c1Br	Cc1c[nH]nc1Br	mol6809	Cc1c[nH]nc1Br
0.45	AttenGpKa training set	1	0	Cc1cc(Br)[nH+][nH]1	Cc1cc(Br)n[nH]1	mol6810	Cc1cc(Br)n[nH]1
1.46	AttenGpKa training set	1	0	Cc1[nH+][nH]cc1Br	Cc1n[nH]cc1Br	mol6812	Cc1n[nH]cc1Br
3.82	AttenGpKa training set	1	0	Cn1cc[nH+]c1Br	Cn1ccnc1Br	mol6647	Cn1ccnc1Br
0.18	AttenGpKa training set	1	0	Cn1cc(Br)c[nH+]1	Cn1cc(Br)cn1	mol6811	Cn1cc(Br)cn1
5.18	AttenGpKa training set	1	0	C[n+]1c[nH]cc1Br	C[n+]1c[n-]cc1Br	mol25392	C[n+]1c[nH]cc1Br
5.23	AttenGpKa training set	1	0	Oc1cccc(-n2cc[nH+]c2)c1	Oc1cccc(-n2ccnc2)c1,[O-]c1cccc(-n2cc[nH+]c2)c1	mol25393	Oc1cccc(-n2ccnc2)c1
7.54	AttenGpKa training set	0	-1	Oc1ccn(-c2ccccc2)n1	[O-]c1ccn(-c2ccccc2)n1	mol6903	Oc1ccn(-c2ccccc2)n1
5.35	AttenGpKa training set	1	0	Oc1ccc(-n2cc[nH+]c2)cc1	Oc1ccc(-n2ccnc2)cc1,[O-]c1ccc(-n2cc[nH+]c2)cc1	mol6675	Oc1ccc(-n2ccnc2)cc1
9.0	AttenGpKa training set	0	-1	Oc1cnn(-c2ccccc2)c1,[O-]c1c[nH+]n(-c2ccccc2)c1	[O-]c1cnn(-c2ccccc2)c1	mol25394	Oc1cnn(-c2ccccc2)c1
6.55	AttenGpKa training set	0	-1	Oc1ccnn1-c1ccccc1,[O-]c1cc[nH+]n1-c1ccccc1	[O-]c1ccnn1-c1ccccc1	mol25395	Oc1ccnn1-c1ccccc1
-1.96	AttenGpKa training set	1	0	Cc1[nH+]nnn1-c1ccccc1,Cc1nn[nH+]n1-c1ccccc1,Cc1n[nH+]nn1-c1ccccc1	Cc1nnnn1-c1ccccc1	mol25396	Cc1nnnn1-c1ccccc1
2.27	AttenGpKa training set	1	0	Nc1cn[nH+]n1-c1ccccc1,Nc1c[nH+]nn1-c1ccccc1,[NH3+]c1cnnn1-c1ccccc1	Nc1cnnn1-c1ccccc1	mol25397	Nc1cnnn1-c1ccccc1
-2.41	AttenGpKa training set	1	0	Cn1[nH+]nnc1-c1ccccc1,Cn1nn[nH+]c1-c1ccccc1,Cn1n[nH+]nc1-c1ccccc1	Cn1nnnc1-c1ccccc1	mol25398	Cn1nnnc1-c1ccccc1
3.93	AttenGpKa training set	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
-0.47	AttenGpKa training set	1	0	Cn1n[nH+]cc1Br,Cn1[nH+]ncc1Br	Cn1nncc1Br	mol7649	Cn1nncc1Br
-1.65	AttenGpKa training set	1	0	Cn1cc(Br)[nH+]n1,Cn1cc(Br)n[nH+]1	Cn1cc(Br)nn1	mol7648	Cn1cc(Br)nn1
-3.49	AttenGpKa training set	1	0	Cn1cc([N+](=O)[O-])[nH+]c1Cl	Cn1cc([N+](=O)[O-])nc1Cl	mol25399	Cn1cc([N+](=O)[O-])nc1Cl
-1.42	AttenGpKa training set	1	0	Cn1c([N+](=O)[O-])c[nH+]c1Cl	Cn1c([N+](=O)[O-])cnc1Cl	mol25400	Cn1c([N+](=O)[O-])cnc1Cl
3.2	AttenGpKa training set	1	0	Cc1[nH+]csc1CCCl	Cc1ncsc1CCCl	mol25401	Cc1ncsc1CCCl
8.1	AttenGpKa training set	0	-1	CSc1n[nH]c(SC)n1	CSc1n[n-]c(SC)n1	mol25402	CSc1n[nH]c(SC)n1
-0.62	AttenGpKa training set	1	0	Nn1[nH+]nnc1-c1ccccc1,Nn1n[nH+]nc1-c1ccccc1,Nn1nn[nH+]c1-c1ccccc1,[NH3+]n1nnnc1-c1ccccc1	Nn1nnnc1-c1ccccc1	mol4304	Nn1nnnc1-c1ccccc1
1.12	AttenGpKa training set	1	0	[NH3+]c1nnnn1-c1ccccc1,Nc1[nH+]nnn1-c1ccccc1,Nc1nn[nH+]n1-c1ccccc1,Nc1n[nH+]nn1-c1ccccc1	Nc1nnnn1-c1ccccc1	mol4305	Nc1nnnn1-c1ccccc1
3.49	AttenGpKa training set	0	-1	c1ccc(Oc2nnn[nH]2)cc1	c1ccc(Oc2nnn[n-]2)cc1	mol25403	c1ccc(Oc2nnn[nH]2)cc1
-0.4	AttenGpKa training set	2	1	Cc1cc(-c2cc(C)[nH+][nH]2)[nH][nH+]1	Cc1cc(-c2cc(C)[nH+][nH]2)[nH]n1	mol12755	Cc1cc(-c2cc(C)n[nH]2)[nH]n1
2.8	AttenGpKa training set	1	0	Cc1cc(-c2cc(C)[nH+][nH]2)[nH]n1	Cc1cc(-c2cc(C)n[nH]2)[nH]n1	mol12755	Cc1cc(-c2cc(C)n[nH]2)[nH]n1
4.99	AttenGpKa training set	2	1	OC(c1c[nH+]c[nH]1)c1c[nH]c[nH+]1	O[C@H](c1c[nH]cn1)c1c[nH+]c[nH]1,O[C@@H](c1cnc[nH]1)c1c[nH]c[nH+]1	mol25405	OC(c1c[nH]cn1)c1cnc[nH]1
6.89	AttenGpKa training set	1	0	O[C@H](c1c[nH]cn1)c1c[nH+]c[nH]1,O[C@@H](c1cnc[nH]1)c1c[nH]c[nH+]1	O[C@H](c1c[nH]cn1)c1cnc[nH]1	mol25405	OC(c1c[nH]cn1)c1cnc[nH]1
7.7	AttenGpKa training set	1	0	Nc1c[nH+]cn1C1CCCCC1,[NH3+]c1cncn1C1CCCCC1	Nc1cncn1C1CCCCC1	mol25407	Nc1cncn1C1CCCCC1
9.18	AttenGpKa training set	0	-1	Cc1[nH]nc(C(C)(C)C)c1N=O	Cc1[n-]nc(C(C)(C)C)c1N=O	mol25409	Cc1[nH]nc(C(C)(C)C)c1N=O
0.0	AttenGpKa training set	1	0	Cn1n[nH+]nc1N1CCCCC1,Cn1nnnc1[NH+]1CCCCC1,Cn1[nH+]nnc1N1CCCCC1,Cn1nn[nH+]c1N1CCCCC1	Cn1nnnc1N1CCCCC1	mol7679	Cn1nnnc1N1CCCCC1
4.76	AttenGpKa training set	1	0	CCCCCn1[nH+]c(C)cc1N,CCCCCn1nc(C)cc1[NH3+]	CCCCCn1nc(C)cc1N	mol6793	CCCCCn1nc(C)cc1N
3.01	AttenGpKa training set	0	-1	""	""	mol25411	Cn1nc(N=[N+]=[N-])nc1C(=O)O
7.42	AttenGpKa training set	1	0	COC(=O)Cn1c[nH+]c(C)c1C	COC(=O)Cn1cnc(C)c1C	mol25412	COC(=O)Cn1cnc(C)c1C
7.51	AttenGpKa training set	1	0	COC(=O)CCCc1c[nH]c[nH+]1	COC(=O)CCCc1c[nH]cn1	mol3913	COC(=O)CCCc1c[nH]cn1
-1.82	AttenGpKa training set	1	0	Cc1[nH+]oc(C)c1[C@H](C)C(=O)O	Cc1noc(C)c1[C@H](C)C(=O)O,Cc1[nH+]oc(C)c1[C@H](C)C(=O)[O-]	mol25413	Cc1noc(C)c1C(C)C(=O)O
10.35	AttenGpKa training set	0	-1	CC(C)(C)c1cc([N+](=O)[O-])[nH]n1	CC(C)(C)c1cc([N+](=O)[O-])[n-]n1	mol25414	CC(C)(C)c1cc([N+](=O)[O-])[nH]n1
10.27	AttenGpKa training set	0	-1	CC(C)(C)c1n[nH]cc1[N+](=O)[O-]	CC(C)(C)c1n[n-]cc1[N+](=O)[O-]	mol25415	CC(C)(C)c1n[nH]cc1[N+](=O)[O-]
2.19	AttenGpKa training set	2	1	CC(=O)NCc1c(N)[nH+][nH+]n1C,CC(=O)NCc1c([NH3+])[nH+]nn1C,CC(=O)NCc1c([NH3+])n[nH+]n1C	CC(=O)NCc1c([NH3+])nnn1C,CC(=O)NCc1c(N)[nH+]nn1C,CC(=O)NCc1c(N)n[nH+]n1C	mol25417	CC(=O)NCc1c(N)nnn1C
4.25	AttenGpKa training set	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	AttenGpKa training set	-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
7.7	AttenGpKa training set	0	-1	COC(=O)c1cc([N+](=O)[O-])c[nH]1	COC(=O)c1cc([N+](=O)[O-])c[n-]1	mol25418	COC(=O)c1cc([N+](=O)[O-])c[nH]1
7.48	AttenGpKa training set	0	-1	COC(=O)c1ccc([N+](=O)[O-])[nH]1	COC(=O)c1ccc([N+](=O)[O-])[n-]1	mol25419	COC(=O)c1ccc([N+](=O)[O-])[nH]1
2.65	AttenGpKa training set	1	0	COc1[nH+]c(C)n(C)c1[N+](=O)[O-]	COc1nc(C)n(C)c1[N+](=O)[O-]	mol25420	COc1nc(C)n(C)c1[N+](=O)[O-]
-3.45	AttenGpKa training set	1	0	Cc1[nH]c([N+](=O)[O-])c([N+](=O)[O-])[nH+]1	Cc1nc([N+](=O)[O-])c([N+](=O)[O-])[nH]1	mol25425	Cc1nc([N+](=O)[O-])c([N+](=O)[O-])[nH]1
4.14	AttenGpKa training set	0	-1	Cc1nc([N+](=O)[O-])c([N+](=O)[O-])[nH]1	Cc1nc([N+](=O)[O-])c([N+](=O)[O-])[n-]1	mol25425	Cc1nc([N+](=O)[O-])c([N+](=O)[O-])[nH]1
6.35	AttenGpKa training set	0	-1	Cc1n[nH]c([N+](=O)[O-])c1[N+](=O)[O-]	Cc1n[n-]c([N+](=O)[O-])c1[N+](=O)[O-]	mol25426	Cc1n[nH]c([N+](=O)[O-])c1[N+](=O)[O-]
3.52	AttenGpKa training set	0	-1	COC(=O)c1nc([N+](=O)[O-])n[nH]1	COC(=O)c1nc([N+](=O)[O-])n[n-]1	mol25427	COC(=O)c1nc([N+](=O)[O-])n[nH]1
-7.47	AttenGpKa training set	1	0	Cn1cc([N+](=O)[O-])[nH+]c1[N+](=O)[O-]	Cn1cc([N+](=O)[O-])nc1[N+](=O)[O-]	mol6683	Cn1cc([N+](=O)[O-])nc1[N+](=O)[O-]
2.2	AttenGpKa training set	1	0	Cc1cc(C)n(-c2ccccc2)[nH+]1	Cc1cc(C)n(-c2ccccc2)n1	mol25431	Cc1cc(C)n(-c2ccccc2)n1
3.47	AttenGpKa training set	1	0	Cc1[nH+][nH]c(-c2ccccc2)c1C	Cc1n[nH]c(-c2ccccc2)c1C	mol6889	Cc1n[nH]c(-c2ccccc2)c1C
1.22	AttenGpKa training set	2	1	[NH3+][C@@H](Cc1c[nH]c(F)[nH+]1)C(=O)O	N[C@@H](Cc1c[nH]c(F)[nH+]1)C(=O)O,[NH3+][C@@H](Cc1c[nH]c(F)n1)C(=O)O,[NH3+][C@@H](Cc1c[nH]c(F)[nH+]1)C(=O)[O-]	mol25432	N[C@@H](Cc1c[nH]c(F)n1)C(=O)O
10.55	AttenGpKa training set	-1	-2	N[C@@H](Cc1c[nH]c(F)n1)C(=O)[O-],N[C@@H](Cc1c[n-]c(F)n1)C(=O)O	N[C@@H](Cc1c[n-]c(F)n1)C(=O)[O-]	mol25432	N[C@@H](Cc1c[nH]c(F)n1)C(=O)O
3.3	AttenGpKa training set	1	0	Cc1cccc(-n2nccc2[NH3+])c1,Cc1cccc(-n2[nH+]ccc2N)c1	Cc1cccc(-n2nccc2N)c1	mol25433	Cc1cccc(-n2nccc2N)c1
2.76	AttenGpKa training set	1	0	Cc1cccc(-n2ccc(N)[nH+]2)c1,Cc1cccc(-n2ccc([NH3+])n2)c1	Cc1cccc(-n2ccc(N)n2)c1	mol25434	Cc1cccc(-n2ccc(N)n2)c1
3.95	AttenGpKa training set	1	0	Cc1cc([NH3+])n(-c2ccccc2)n1,Cc1cc(N)n(-c2ccccc2)[nH+]1	Cc1cc(N)n(-c2ccccc2)n1	mol6794	Cc1cc(N)n(-c2ccccc2)n1
4.61	AttenGpKa training set	1	0	Cc1cccc(-n2cc([NH3+])cn2)c1,Cc1cccc(-n2cc(N)c[nH+]2)c1	Cc1cccc(-n2cc(N)cn2)c1	mol25435	Cc1cccc(-n2cc(N)cn2)c1
4.68	AttenGpKa training set	1	0	Cc1ccc(-n2cc([NH3+])cn2)cc1,Cc1ccc(-n2cc(N)c[nH+]2)cc1	Cc1ccc(-n2cc(N)cn2)cc1	mol25436	Cc1ccc(-n2cc(N)cn2)cc1
3.38	AttenGpKa training set	1	0	Cc1ccc(-n2[nH+]ccc2N)cc1,Cc1ccc(-n2nccc2[NH3+])cc1	Cc1ccc(-n2nccc2N)cc1	mol25437	Cc1ccc(-n2nccc2N)cc1
2.69	AttenGpKa training set	1	0	Cc1ccc(-n2ccc(N)[nH+]2)cc1,Cc1ccc(-n2ccc([NH3+])n2)cc1	Cc1ccc(-n2ccc(N)n2)cc1	mol25438	Cc1ccc(-n2ccc(N)n2)cc1
1.53	AttenGpKa training set	1	0	CCc1[nH+][nH]cc1Br	CCc1n[nH]cc1Br	mol6808	CCc1n[nH]cc1Br
1.2	AttenGpKa training set	1	0	Cc1cc(Br)n(C)[nH+]1	Cc1cc(Br)n(C)n1	mol6807	Cc1cc(Br)n(C)n1
0.87	AttenGpKa training set	1	0	Cc1[nH+]n(C)cc1Br	Cc1nn(C)cc1Br	mol6804	Cc1nn(C)cc1Br
0.91	AttenGpKa training set	1	0	Cc1c(Br)c[nH+]n1C	Cc1c(Br)cnn1C	mol6805	Cc1c(Br)cnn1C
2.3	AttenGpKa training set	1	0	Cc1[nH][nH+]c(C)c1Br	Cc1n[nH]c(C)c1Br	mol6806	Cc1n[nH]c(C)c1Br
1.373333333	AttenGpKa training set	1	0	Cc1cc(O)n(-c2ccccc2)[nH+]1	Cc1cc(O)n(-c2ccccc2)n1,Cc1cc([O-])n(-c2ccccc2)[nH+]1	mol13774	Cc1cc(O)n(-c2ccccc2)n1
7.156666667	AttenGpKa training set	0	-1	Cc1cc(O)n(-c2ccccc2)n1,Cc1cc([O-])n(-c2ccccc2)[nH+]1	Cc1cc([O-])n(-c2ccccc2)n1	mol13774	Cc1cc(O)n(-c2ccccc2)n1
1.79	AttenGpKa training set	1	0	Cc1cc(=[OH+])[nH]n1-c1ccccc1	Cc1cc(=O)[nH]n1-c1ccccc1	mol6865	Cc1cc(=O)[nH]n1-c1ccccc1
8.23	AttenGpKa training set	0	-1	Cc1cc(=O)[nH]n1-c1ccccc1	Cc1cc(=O)[n-]n1-c1ccccc1	mol6865	Cc1cc(=O)[nH]n1-c1ccccc1
-2.11	AttenGpKa training set	2	1	Cc1ccc(-n2n[nH+][nH+]c2C)cc1,Cc1ccc(-n2[nH+]n[nH+]c2C)cc1,Cc1ccc(-n2[nH+][nH+]nc2C)cc1	Cc1ccc(-n2nn[nH+]c2C)cc1,Cc1ccc(-n2n[nH+]nc2C)cc1,Cc1ccc(-n2[nH+]nnc2C)cc1	mol25440	Cc1ccc(-n2nnnc2C)cc1
-2.32	AttenGpKa training set	1	0	Cc1[nH+]oc(C)c1Br	Cc1noc(C)c1Br	mol6719	Cc1noc(C)c1Br
1.2	AttenGpKa training set	2	1	NC1=[NH+]N(c2ccccc2)C(=[OH+])C1	NC1=[NH+]N(c2ccccc2)C(=O)C1	mol4005	NC1=NN(c2ccccc2)C(=O)C1
1.2	AttenGpKa training set	2	1	[NH3+]c1cc(O)n(-c2ccccc2)[nH+]1	Nc1cc(O)n(-c2ccccc2)[nH+]1,[NH3+]c1cc([O-])n(-c2ccccc2)[nH+]1,[NH3+]c1cc(O)n(-c2ccccc2)n1	mol25441	Nc1cc(O)n(-c2ccccc2)n1
6.43	AttenGpKa training set	1	0	NCc1nc(-c2ccccc2)[nH+]o1,NCc1[nH+]c(-c2ccccc2)no1,[NH3+]Cc1nc(-c2ccccc2)no1	NCc1nc(-c2ccccc2)no1	mol25442	NCc1nc(-c2ccccc2)no1
1.23	AttenGpKa training set	1	0	Cc1ccccc1-n1n[nH+]nc1N,Cc1ccccc1-n1[nH+]nnc1N,Cc1ccccc1-n1nn[nH+]c1N,Cc1ccccc1-n1nnnc1[NH3+]	Cc1ccccc1-n1nnnc1N	mol4307	Cc1ccccc1-n1nnnc1N
6.0	AttenGpKa training set	1	0	NCc1nn[nH+]n1-c1ccccc1,NCc1[nH+]nnn1-c1ccccc1,NCc1n[nH+]nn1-c1ccccc1,[NH3+]Cc1nnnn1-c1ccccc1	NCc1nnnn1-c1ccccc1	mol25443	NCc1nnnn1-c1ccccc1
1.44	AttenGpKa training set	1	0	Nc1nn[nH+]n1Cc1ccccc1,[NH3+]c1nnnn1Cc1ccccc1,Nc1n[nH+]nn1Cc1ccccc1,Nc1[nH+]nnn1Cc1ccccc1	Nc1nnnn1Cc1ccccc1	mol4297	Nc1nnnn1Cc1ccccc1
1.08	AttenGpKa training set	1	0	Cc1cccc(-n2[nH+]nnc2N)c1,Cc1cccc(-n2n[nH+]nc2N)c1,Cc1cccc(-n2nnnc2[NH3+])c1,Cc1cccc(-n2nn[nH+]c2N)c1	Cc1cccc(-n2nnnc2N)c1	mol4308	Cc1cccc(-n2nnnc2N)c1
4.78	AttenGpKa training set	1	0	[NH3+]c1nc(-c2ccccc2)cs1,Nc1[nH+]c(-c2ccccc2)cs1	Nc1nc(-c2ccccc2)cs1	mol25444	Nc1nc(-c2ccccc2)cs1
4.32	AttenGpKa training set	1	0	[NH3+]c1ncc(-c2ccccc2)s1,Nc1[nH+]cc(-c2ccccc2)s1	Nc1ncc(-c2ccccc2)s1	mol12780	Nc1ncc(-c2ccccc2)s1
6.45	AttenGpKa training set	1	0	Oc1ccc(-c2c[nH]c[nH+]2)c(O)c1	Oc1ccc(-c2c[nH]cn2)c(O)c1,[O-]c1ccc(-c2c[nH]c[nH+]2)c(O)c1,[O-]c1cc(O)ccc1-c1c[nH]c[nH+]1	mol25445	Oc1ccc(-c2c[nH]cn2)c(O)c1
3.3	AttenGpKa training set	1	0	CC1(C)[C@@H]2CC[C@@]1(C)c1[nH+][nH]cc12	CC1(C)[C@@H]2CC[C@@]1(C)c1n[nH]cc12	mol25446	CC1(C)[C@@H]2CC[C@@]1(C)c1n[nH]cc12
4.85	AttenGpKa training set	0	-1	O=c1[nH]c(=O)n(-c2ccccc2)[nH]1	O=c1[n-]c(=O)n(-c2ccccc2)[nH]1,O=c1[n-]n(-c2ccccc2)c(=O)[nH]1	mol13832	O=c1[nH]c(=O)n(-c2ccccc2)[nH]1
-4.1	AttenGpKa training set	2	1	[OH+]=c1[nH]c(=[OH+])n(-c2ccccc2)[nH]1	O=c1[nH]c(=[OH+])n(-c2ccccc2)[nH]1,O=c1[nH]c(=[OH+])[nH]n1-c1ccccc1	mol13832	O=c1[nH]c(=O)n(-c2ccccc2)[nH]1
4.8	AttenGpKa training set	0	-1	O=c1[nH]c(=O)n(-c2ccccc2)[nH]1	O=c1[n-]c(=O)n(-c2ccccc2)[nH]1,O=c1[n-]n(-c2ccccc2)c(=O)[nH]1	mol13832	O=c1[nH]c(=O)n(-c2ccccc2)[nH]1
3.54	AttenGpKa training set	1	0	[NH3+]c1nc(Br)cs1,Nc1[nH+]c(Br)cs1	Nc1nc(Br)cs1	mol25447	Nc1nc(Br)cs1
-1.38	AttenGpKa training set	1	0	Clc1c[nH+]n(-c2ccccc2)c1	Clc1cnn(-c2ccccc2)c1	mol6828	Clc1cnn(-c2ccccc2)c1
0.26	AttenGpKa training set	1	0	Clc1c[nH][nH+]c1-c1ccccc1	Clc1c[nH]nc1-c1ccccc1	mol6829	Clc1c[nH]nc1-c1ccccc1
2.8	AttenGpKa training set	0	-1	S=c1nn[nH]n1-c1ccccc1	S=c1nn[n-]n1-c1ccccc1	mol10132	S=c1nn[nH]n1-c1ccccc1
15.13	AttenGpKa training set	0	-1	CC(C)(C)c1cc(C(C)(C)C)[nH]n1	CC(C)(C)c1cc(C(C)(C)C)[n-]n1	mol25449	CC(C)(C)c1cc(C(C)(C)C)[nH]n1
3.94	AttenGpKa training set	1	0	CC(C)(C)c1cc(C(C)(C)C)[nH+][nH]1	CC(C)(C)c1cc(C(C)(C)C)[nH]n1	mol25449	CC(C)(C)c1cc(C(C)(C)C)[nH]n1
4.42	AttenGpKa training set	2	1	C[NH+](C)/[NH+]=N/c1[nH]cnc1C(N)=O,C[NH+](C)/N=[NH+]/c1[nH]cnc1C(N)=O,C[NH+](C)/N=N/c1[nH]c[nH+]c1C(N)=O,CN(C)/[NH+]=[NH+]/c1[nH]cnc1C(N)=O,CN(C)/N=[NH+]/c1[nH]c[nH+]c1C(N)=O,CN(C)/[NH+]=N/c1[nH]c[nH+]c1C(N)=O	C[NH+](C)/N=N/c1[nH]cnc1C(N)=O,CN(C)/N=N/c1[nH]c[nH+]c1C(N)=O,CN(C)/N=[NH+]/c1[nH]cnc1C(N)=O	mol25453	CN(C)/N=N/c1[nH]cnc1C(N)=O
10.92	AttenGpKa training set	0	-1	Cc1[nH]nc(C(C)(C)C)c1[N+](=O)[O-]	Cc1[n-]nc(C(C)(C)C)c1[N+](=O)[O-]	mol25455	Cc1[nH]nc(C(C)(C)C)c1[N+](=O)[O-]
6.62	AttenGpKa training set	-1	-2	[NH3+]c1c(C(=O)[O-])ncn1CC(=O)[O-],Nc1c(C(=O)[O-])ncn1CC(=O)O,Nc1c(C(=O)[O-])[nH+]cn1CC(=O)[O-],Nc1c(C(=O)O)ncn1CC(=O)[O-]	Nc1c(C(=O)[O-])ncn1CC(=O)[O-]	mol25456	Nc1c(C(=O)O)ncn1CC(=O)O
6.83	AttenGpKa training set	-1	-2	[NH3+]c1c(C(=O)[O-])ncn1CC(=O)[O-],Nc1c(C(=O)[O-])ncn1CC(=O)O,Nc1c(C(=O)[O-])[nH+]cn1CC(=O)[O-],Nc1c(C(=O)O)ncn1CC(=O)[O-]	Nc1c(C(=O)[O-])ncn1CC(=O)[O-]	mol25456	Nc1c(C(=O)O)ncn1CC(=O)O
3.25	AttenGpKa training set	0	-1	Nc1c(C(=O)O)ncn1CC(=O)O,Nc1c(C(=O)[O-])[nH+]cn1CC(=O)O,[NH3+]c1c(C(=O)[O-])ncn1CC(=O)O,Nc1c(C(=O)O)[nH+]cn1CC(=O)[O-],[NH3+]c1c(C(=O)O)ncn1CC(=O)[O-],[NH3+]c1c(C(=O)[O-])[nH+]cn1CC(=O)[O-]	[NH3+]c1c(C(=O)[O-])ncn1CC(=O)[O-],Nc1c(C(=O)[O-])ncn1CC(=O)O,Nc1c(C(=O)[O-])[nH+]cn1CC(=O)[O-],Nc1c(C(=O)O)ncn1CC(=O)[O-]	mol25456	Nc1c(C(=O)O)ncn1CC(=O)O
2.6	AttenGpKa training set	1	0	CCOc1[nH+]c(C)n(C)c1[N+](=O)[O-]	CCOc1nc(C)n(C)c1[N+](=O)[O-]	mol25457	CCOc1nc(C)n(C)c1[N+](=O)[O-]
3.8	AttenGpKa training set	0	-1	CCc1c([N+](=O)[O-])n[nH]c1[N+](=O)[O-]	CCc1c([N+](=O)[O-])n[n-]c1[N+](=O)[O-]	mol25458	CCc1c([N+](=O)[O-])n[nH]c1[N+](=O)[O-]
4.0	AttenGpKa training set	1	0	N#Cc1nn(-c2ccncc2)[nH+]c1N,N#Cc1nn(-c2cc[nH+]cc2)nc1N,N#Cc1[nH+]n(-c2ccncc2)nc1N,N#Cc1nn(-c2ccncc2)nc1[NH3+]	N#Cc1nn(-c2ccncc2)nc1N	mol25459	N#Cc1nn(-c2ccncc2)nc1N
4.54	AttenGpKa training set	1	0	CC(=O)c1ccc(-n2cc[nH+]c2)cc1	CC(=O)c1ccc(-n2ccnc2)cc1	mol6630	CC(=O)c1ccc(-n2ccnc2)cc1
3.69	AttenGpKa training set	1	0	O=C(Nc1ccccc1)c1c[nH]c[nH+]1	O=C(Nc1ccccc1)c1c[nH]cn1	mol6700	O=C(Nc1ccccc1)c1c[nH]cn1
11.82	AttenGpKa training set	0	-1	O=C(Nc1ccccc1)c1c[nH]cn1	O=C(Nc1ccccc1)c1c[n-]cn1	mol6700	O=C(Nc1ccccc1)c1c[nH]cn1
-1.6	AttenGpKa training set	1	0	Cc1[nH+]oc(C)c1Cc1ccccc1	Cc1noc(C)c1Cc1ccccc1	mol6718	Cc1noc(C)c1Cc1ccccc1
1.78	AttenGpKa training set	1	0	Cc1[nH+]n(C)c(C)c1Br	Cc1nn(C)c(C)c1Br	mol6816	Cc1nn(C)c(C)c1Br
2.73	AttenGpKa training set	0	-1	O=C(O)c1ccnn1-c1ccccc1,O=C([O-])c1cc[nH+]n1-c1ccccc1	O=C([O-])c1ccnn1-c1ccccc1	mol11298	O=C(O)c1ccnn1-c1ccccc1
4.4	AttenGpKa training set	0	-1	O=C(O)c1cnn(-c2ccccc2)c1,O=C([O-])c1c[nH+]n(-c2ccccc2)c1	O=C([O-])c1cnn(-c2ccccc2)c1	mol11297	O=C(O)c1cnn(-c2ccccc2)c1
3.61	AttenGpKa training set	0	-1	O=C(O)c1ccn(-c2ccccc2)n1,O=C([O-])c1ccn(-c2ccccc2)[nH+]1	O=C([O-])c1ccn(-c2ccccc2)n1	mol11296	O=C(O)c1ccn(-c2ccccc2)n1
1.39	AttenGpKa training set	1	0	Cc1[nH+]n(-c2ccccc2)c(O)c1C	Cc1[nH+]n(-c2ccccc2)c([O-])c1C,Cc1nn(-c2ccccc2)c(O)c1C	mol13399	Cc1nn(-c2ccccc2)c(O)c1C
7.38	AttenGpKa training set	0	-1	Cc1[nH+]n(-c2ccccc2)c([O-])c1C,Cc1nn(-c2ccccc2)c(O)c1C	Cc1nn(-c2ccccc2)c([O-])c1C	mol13399	Cc1nn(-c2ccccc2)c(O)c1C
1.17	AttenGpKa training set	1	0	COc1cc(C)n(-c2ccccc2)[nH+]1	COc1cc(C)n(-c2ccccc2)n1	mol6907	COc1cc(C)n(-c2ccccc2)n1
4.06	AttenGpKa training set	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
0.3	AttenGpKa training set	1	0	Cc1[nH+]c([N+](=O)[O-])cn1CCCl	Cc1nc([N+](=O)[O-])cn1CCCl	mol25462	Cc1nc([N+](=O)[O-])cn1CCCl
2.39	AttenGpKa training set	1	0	Cc1[nH+]cc([N+](=O)[O-])n1CCCl	Cc1ncc([N+](=O)[O-])n1CCCl	mol25463	Cc1ncc([N+](=O)[O-])n1CCCl
5.08	AttenGpKa training set	1	0	O=[N+]([O-])c1ccccc1-n1cc[nH+]c1	O=[N+]([O-])c1ccccc1-n1ccnc1	mol6696	O=[N+]([O-])c1ccccc1-n1ccnc1
8.75	AttenGpKa training set	0	-1	O=[N+]([O-])c1cc(-c2ccccc2)n[nH]1	O=[N+]([O-])c1cc(-c2ccccc2)n[n-]1	mol25464	O=[N+]([O-])c1cc(-c2ccccc2)n[nH]1
2.88	AttenGpKa training set	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
4.9	AttenGpKa training set	1	0	O=[N+]([O-])c1ccc(-n2cc[nH+]c2)cc1	O=[N+]([O-])c1ccc(-n2ccnc2)cc1	mol6698	O=[N+]([O-])c1ccc(-n2ccnc2)cc1
9.11	AttenGpKa training set	0	-1	O=[N+]([O-])c1c[nH]nc1-c1ccccc1	O=[N+]([O-])c1c[n-]nc1-c1ccccc1	mol25465	O=[N+]([O-])c1c[nH]nc1-c1ccccc1
9.11	AttenGpKa training set	0	-1	O=[N+]([O-])c1n[nH]cc1-c1ccccc1	O=[N+]([O-])c1n[n-]cc1-c1ccccc1	mol25466	O=[N+]([O-])c1n[nH]cc1-c1ccccc1
5.07	AttenGpKa training set	1	0	O=[N+]([O-])c1cccc(-n2cc[nH+]c2)c1	O=[N+]([O-])c1cccc(-n2ccnc2)c1	mol6697	O=[N+]([O-])c1cccc(-n2ccnc2)c1
-0.64	AttenGpKa training set	1	0	O=[N+]([O-])c1ccc(-n2ccc[nH+]2)cc1	O=[N+]([O-])c1ccc(-n2cccn2)cc1	mol6919	O=[N+]([O-])c1ccc(-n2cccn2)cc1
4.73	AttenGpKa training set	1	0	COc1ccc(-n2cc([NH3+])cn2)cc1,COc1ccc(-n2cc(N)c[nH+]2)cc1	COc1ccc(-n2cc(N)cn2)cc1	mol25467	COc1ccc(-n2cc(N)cn2)cc1
3.42	AttenGpKa training set	1	0	COc1ccc(-n2[nH+]ccc2N)cc1,COc1ccc(-n2nccc2[NH3+])cc1	COc1ccc(-n2nccc2N)cc1	mol25468	COc1ccc(-n2nccc2N)cc1
3.09	AttenGpKa training set	1	0	COc1cccc(-n2[nH+]ccc2N)c1,COc1cccc(-n2nccc2[NH3+])c1	COc1cccc(-n2nccc2N)c1	mol25469	COc1cccc(-n2nccc2N)c1
2.55	AttenGpKa training set	1	0	COc1cccc(-n2ccc([NH3+])n2)c1,COc1cccc(-n2ccc(N)[nH+]2)c1	COc1cccc(-n2ccc(N)n2)c1	mol25470	COc1cccc(-n2ccc(N)n2)c1
2.82	AttenGpKa training set	1	0	COc1ccc(-n2ccc(N)[nH+]2)cc1,COc1ccc(-n2ccc([NH3+])n2)cc1	COc1ccc(-n2ccc(N)n2)cc1	mol25471	COc1ccc(-n2ccc(N)n2)cc1
4.56	AttenGpKa training set	1	0	COc1cccc(-n2cc([NH3+])cn2)c1,COc1cccc(-n2cc(N)c[nH+]2)c1	COc1cccc(-n2cc(N)cn2)c1	mol25472	COc1cccc(-n2cc(N)cn2)c1
1.66	AttenGpKa training set	1	0	Cc1cc(O)[n+](C)n1-c1ccccc1	Cc1cc([O-])[n+](C)n1-c1ccccc1	mol25473	Cc1cc(O)[n+](C)n1-c1ccccc1
1.39	AttenGpKa training set	1	0	Cc1cc(O)n(-c2ccccc2)[n+]1C	Cc1cc([O-])n(-c2ccccc2)[n+]1C	mol25474	Cc1cc(O)n(-c2ccccc2)[n+]1C
5.59	AttenGpKa training set	0	-1	O=[N+]([O-])c1nc(-c2ccccc2)n[nH]1	O=[N+]([O-])c1nc(-c2ccccc2)n[n-]1	mol25475	O=[N+]([O-])c1nc(-c2ccccc2)n[nH]1
-2.19	AttenGpKa training set	2	1	COc1ccc(-n2[nH+]n[nH+]c2C)cc1,COc1ccc(-n2n[nH+][nH+]c2C)cc1,COc1ccc(-n2[nH+][nH+]nc2C)cc1	COc1ccc(-n2nn[nH+]c2C)cc1,COc1ccc(-n2[nH+]nnc2C)cc1,COc1ccc(-n2n[nH+]nc2C)cc1	mol25477	COc1ccc(-n2nnnc2C)cc1
-3.4	AttenGpKa training set	2	1	COc1[nH+]c(O)n(-c2ccccc2)[nH+]1	COc1nc(O)n(-c2ccccc2)[nH+]1,COc1nn(-c2ccccc2)c(O)[nH+]1	mol25478	COc1nc(O)n(-c2ccccc2)n1
6.93	AttenGpKa training set	0	-1	COc1nc(O)n(-c2ccccc2)n1,COc1nc([O-])n(-c2ccccc2)[nH+]1	COc1nc([O-])n(-c2ccccc2)n1	mol25478	COc1nc(O)n(-c2ccccc2)n1
-4.2	AttenGpKa training set	2	1	C[n+]1c(O)[nH+]n(-c2ccccc2)c1O	C[n+]1c(O)nn(-c2ccccc2)c1O,C[n+]1c(O)[nH+]n(-c2ccccc2)c1[O-]	mol25479	C[n+]1c(O)nn(-c2ccccc2)c1O
4.73	AttenGpKa training set	0	-1	Cn1c(O)nn(-c2ccccc2)c1=O	Cn1c([O-])nn(-c2ccccc2)c1=O	mol25480	Cn1c(O)nn(-c2ccccc2)c1=O
4.7	AttenGpKa training set	0	-1	Cn1c(O)nn(-c2ccccc2)c1=O	Cn1c([O-])nn(-c2ccccc2)c1=O	mol25480	Cn1c(O)nn(-c2ccccc2)c1=O
6.97	AttenGpKa training set	0	-1	Cn1c(=O)nc(O)n1-c1ccccc1	Cn1c(=O)nc([O-])n1-c1ccccc1	mol25482	Cn1c(=O)nc(O)n1-c1ccccc1
-4.35	AttenGpKa training set	1	0	Cc1[nH+]oc(-c2ccccc2)c1Cl	Cc1noc(-c2ccccc2)c1Cl	mol6725	Cc1noc(-c2ccccc2)c1Cl
2.92	AttenGpKa training set	1	0	[NH3+]c1ccnn1-c1ccc(Cl)cc1,Nc1cc[nH+]n1-c1ccc(Cl)cc1	Nc1ccnn1-c1ccc(Cl)cc1	mol25484	Nc1ccnn1-c1ccc(Cl)cc1
2.79	AttenGpKa training set	1	0	Nc1cc[nH+]n1-c1cccc(Cl)c1,[NH3+]c1ccnn1-c1cccc(Cl)c1	Nc1ccnn1-c1cccc(Cl)c1	mol25485	Nc1ccnn1-c1cccc(Cl)c1
2.52	AttenGpKa training set	1	0	[NH3+]c1ccn(-c2ccc(Cl)cc2)n1,Nc1ccn(-c2ccc(Cl)cc2)[nH+]1	Nc1ccn(-c2ccc(Cl)cc2)n1	mol25486	Nc1ccn(-c2ccc(Cl)cc2)n1
4.49	AttenGpKa training set	1	0	Nc1c[nH+]n(-c2ccc(Cl)cc2)c1,[NH3+]c1cnn(-c2ccc(Cl)cc2)c1	Nc1cnn(-c2ccc(Cl)cc2)c1	mol25487	Nc1cnn(-c2ccc(Cl)cc2)c1
2.44	AttenGpKa training set	1	0	Nc1ccn(-c2cccc(Cl)c2)[nH+]1,[NH3+]c1ccn(-c2cccc(Cl)c2)n1	Nc1ccn(-c2cccc(Cl)c2)n1	mol25488	Nc1ccn(-c2cccc(Cl)c2)n1
4.43	AttenGpKa training set	1	0	[NH3+]c1cnn(-c2cccc(Cl)c2)c1,Nc1c[nH+]n(-c2cccc(Cl)c2)c1	Nc1cnn(-c2cccc(Cl)c2)c1	mol25489	Nc1cnn(-c2cccc(Cl)c2)c1
0.82	AttenGpKa training set	1	0	Ic1c[nH][nH+]c1	Ic1cn[nH]c1	mol6904	Ic1cn[nH]c1
-2.17	AttenGpKa training set	1	0	Cc1n[nH+]nn1-c1ccc(Cl)cc1,Cc1nn[nH+]n1-c1ccc(Cl)cc1,Cc1[nH+]nnn1-c1ccc(Cl)cc1	Cc1nnnn1-c1ccc(Cl)cc1	mol25490	Cc1nnnn1-c1ccc(Cl)cc1
-2.49	AttenGpKa training set	2	1	Cc1[nH+][nH+]nn1-c1cccc(Cl)c1,Cc1[nH+]n[nH+]n1-c1cccc(Cl)c1,Cc1n[nH+][nH+]n1-c1cccc(Cl)c1	Cc1[nH+]nnn1-c1cccc(Cl)c1,Cc1nn[nH+]n1-c1cccc(Cl)c1,Cc1n[nH+]nn1-c1cccc(Cl)c1	mol25491	Cc1nnnn1-c1cccc(Cl)c1
4.23	AttenGpKa training set	1	0	Cc1c(C(C)(C)C)[nH][nH+]c1C(C)(C)C	Cc1c(C(C)(C)C)n[nH]c1C(C)(C)C	mol25492	Cc1c(C(C)(C)C)n[nH]c1C(C)(C)C
8.01	AttenGpKa training set	0	-1	Ic1nc[nH]n1	Ic1nc[n-]n1	mol25493	Ic1nc[nH]n1
0.78	AttenGpKa training set	1	0	Nc1[nH+]nnn1-c1ccc(Cl)cc1,Nc1n[nH+]nn1-c1ccc(Cl)cc1,[NH3+]c1nnnn1-c1ccc(Cl)cc1,Nc1nn[nH+]n1-c1ccc(Cl)cc1	Nc1nnnn1-c1ccc(Cl)cc1	mol4299	Nc1nnnn1-c1ccc(Cl)cc1
0.7	AttenGpKa training set	1	0	Nc1nn[nH+]n1-c1cccc(Cl)c1,Nc1n[nH+]nn1-c1cccc(Cl)c1,[NH3+]c1nnnn1-c1cccc(Cl)c1,Nc1[nH+]nnn1-c1cccc(Cl)c1	Nc1nnnn1-c1cccc(Cl)c1	mol4298	Nc1nnnn1-c1cccc(Cl)c1
-4.4	AttenGpKa training set	1	0	Ic1nn[nH+][nH]1,Ic1[nH]nn[nH+]1,Ic1n[nH+]n[nH]1	Ic1nnn[nH]1	mol15833	Ic1nnn[nH]1
2.85	AttenGpKa training set	0	-1	Ic1nnn[nH]1	Ic1nnn[n-]1	mol15833	Ic1nnn[nH]1
2.7	AttenGpKa training set	0	-1	N#Cc1nc(Br)[nH]c1C#N	N#Cc1nc(Br)[n-]c1C#N	mol25496	N#Cc1nc(Br)[nH]c1C#N
11.05	AttenGpKa training set	0	-1	Cc1cc(NC(=O)[C@@H]2CCOC2)no1	Cc1cc([N-]C(=O)[C@@H]2CCOC2)no1	mol25497	Cc1cc(NC(=O)C2CCOC2)no1
4.26	AttenGpKa training set	1	0	Cn1cc[n+](CCCCCC(=O)O)c1	Cn1cc[n+](CCCCCC(=O)[O-])c1	mol25498	Cn1cc[n+](CCCCCC(=O)O)c1
2.34	AttenGpKa training set	1	0	CCOc1cc(C)[nH+]n1-c1ccccc1	CCOc1cc(C)nn1-c1ccccc1	mol6895	CCOc1cc(C)nn1-c1ccccc1
3.73	AttenGpKa training set	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
6.17	AttenGpKa training set	1	0	Cc1[nH+]ccn1-c1ccccc1[N+](=O)[O-]	Cc1nccn1-c1ccccc1[N+](=O)[O-]	mol6689	Cc1nccn1-c1ccccc1[N+](=O)[O-]
0.13	AttenGpKa training set	1	0	Cc1ccn(-c2ccc([N+](=O)[O-])cc2)[nH+]1	Cc1ccn(-c2ccc([N+](=O)[O-])cc2)n1	mol6913	Cc1ccn(-c2ccc([N+](=O)[O-])cc2)n1
0.62	AttenGpKa training set	1	0	Cc1cc[nH+]n1-c1ccc([N+](=O)[O-])cc1	Cc1ccnn1-c1ccc([N+](=O)[O-])cc1	mol6915	Cc1ccnn1-c1ccc([N+](=O)[O-])cc1
-0.16	AttenGpKa training set	1	0	Cc1c[nH+]n(-c2ccc([N+](=O)[O-])cc2)c1	Cc1cnn(-c2ccc([N+](=O)[O-])cc2)c1	mol6914	Cc1cnn(-c2ccc([N+](=O)[O-])cc2)c1
4.41	AttenGpKa training set	1	0	Cc1c(N)c(O)[n+](-c2ccccc2)n1C,Cc1c([NH3+])c([O-])[n+](-c2ccccc2)n1C	Cc1c(N)c([O-])[n+](-c2ccccc2)n1C	mol25501	Cc1c(N)c(O)[n+](-c2ccccc2)n1C
-1.45	AttenGpKa training set	2	1	Cc1c([NH3+])c(O)[n+](-c2ccccc2)n1C,Cc1c(N)c([OH2+])[n+](-c2ccccc2)n1C	Cc1c(N)c(O)[n+](-c2ccccc2)n1C,Cc1c([NH3+])c([O-])[n+](-c2ccccc2)n1C	mol25501	Cc1c(N)c(O)[n+](-c2ccccc2)n1C
-0.45	AttenGpKa training set	2	1	[NH3+]Cc1nnn(Cc2ccccc2)c1[NH3+],NCc1[nH+][nH+]n(Cc2ccccc2)c1N,NCc1n[nH+]n(Cc2ccccc2)c1[NH3+],NCc1[nH+]nn(Cc2ccccc2)c1[NH3+],Nc1c(C[NH3+])n[nH+]n1Cc1ccccc1,Nc1c(C[NH3+])[nH+]nn1Cc1ccccc1	Nc1c(C[NH3+])nnn1Cc1ccccc1,NCc1[nH+]nn(Cc2ccccc2)c1N,NCc1n[nH+]n(Cc2ccccc2)c1N,NCc1nnn(Cc2ccccc2)c1[NH3+]	mol7638	NCc1nnn(Cc2ccccc2)c1N
8.72	AttenGpKa training set	1	0	Nc1c(C[NH3+])nnn1Cc1ccccc1,NCc1[nH+]nn(Cc2ccccc2)c1N,NCc1n[nH+]n(Cc2ccccc2)c1N,NCc1nnn(Cc2ccccc2)c1[NH3+]	NCc1nnn(Cc2ccccc2)c1N	mol7638	NCc1nnn(Cc2ccccc2)c1N
1.24	AttenGpKa training set	1	0	Cc1c(O)n(-c2ccccc2)[n+](C)c1C	[CH2-][n+]1c(C)c(C)c(O)n1-c1ccccc1,Cc1c([O-])n(-c2ccccc2)[n+](C)c1C	mol25502	Cc1c(O)n(-c2ccccc2)[n+](C)c1C
2.11	AttenGpKa training set	1	0	[NH3+]c1ccnn1-c1ccc([N+](=O)[O-])cc1,Nc1cc[nH+]n1-c1ccc([N+](=O)[O-])cc1	Nc1ccnn1-c1ccc([N+](=O)[O-])cc1	mol25503	Nc1ccnn1-c1ccc([N+](=O)[O-])cc1
-3.44	AttenGpKa training set	2	1	O=C(O)Cn1[nH+][nH+]nc1-c1ccccc1,O=C(O)Cn1n[nH+][nH+]c1-c1ccccc1,O=C([O-])Cn1[nH+][nH+][nH+]c1-c1ccccc1,O=C(O)Cn1[nH+]n[nH+]c1-c1ccccc1	O=C(O)Cn1n[nH+]nc1-c1ccccc1,O=C([O-])Cn1n[nH+][nH+]c1-c1ccccc1,O=C([O-])Cn1[nH+][nH+]nc1-c1ccccc1,O=C([O-])Cn1[nH+]n[nH+]c1-c1ccccc1,O=C(O)Cn1nn[nH+]c1-c1ccccc1,O=C(O)Cn1[nH+]nnc1-c1ccccc1	mol15697	O=C(O)Cn1nnnc1-c1ccccc1
2.11	AttenGpKa training set	0	-1	O=C(O)Cn1nnnc1-c1ccccc1,O=C([O-])Cn1[nH+]nnc1-c1ccccc1,O=C([O-])Cn1n[nH+]nc1-c1ccccc1,O=C([O-])Cn1nn[nH+]c1-c1ccccc1	O=C([O-])Cn1nnnc1-c1ccccc1	mol15697	O=C(O)Cn1nnnc1-c1ccccc1
2.34	AttenGpKa training set	1	0	[NH3+]c1ccnn1-c1cccc([N+](=O)[O-])c1,Nc1cc[nH+]n1-c1cccc([N+](=O)[O-])c1	Nc1ccnn1-c1cccc([N+](=O)[O-])c1	mol25504	Nc1ccnn1-c1cccc([N+](=O)[O-])c1
-4.13	AttenGpKa training set	1	0	OC(=[OH+])Cn1nnc(-c2ccccc2)n1,O=C(O)Cn1nnc(-c2ccccc2)[nH+]1,O=C(O)Cn1nc(-c2ccccc2)n[nH+]1,O=C([O-])Cn1nc(-c2ccccc2)[nH+][nH+]1,O=C([O-])Cn1n[nH+]c(-c2ccccc2)[nH+]1,O=C(O)Cn1n[nH+]c(-c2ccccc2)n1,O=C([O-])Cn1[nH+]nc(-c2ccccc2)[nH+]1	O=C([O-])Cn1n[nH+]c(-c2ccccc2)n1,O=C([O-])Cn1nnc(-c2ccccc2)[nH+]1,O=C(O)Cn1nnc(-c2ccccc2)n1,O=C([O-])Cn1nc(-c2ccccc2)n[nH+]1	mol25505	O=C(O)Cn1nnc(-c2ccccc2)n1
4.21	AttenGpKa training set	1	0	Nc1c[nH+]n(-c2cccc([N+](=O)[O-])c2)c1,[NH3+]c1cnn(-c2cccc([N+](=O)[O-])c2)c1	Nc1cnn(-c2cccc([N+](=O)[O-])c2)c1	mol25506	Nc1cnn(-c2cccc([N+](=O)[O-])c2)c1
1.93	AttenGpKa training set	1	0	[NH3+]c1ccn(-c2ccc([N+](=O)[O-])cc2)n1,Nc1ccn(-c2ccc([N+](=O)[O-])cc2)[nH+]1	Nc1ccn(-c2ccc([N+](=O)[O-])cc2)n1	mol25507	Nc1ccn(-c2ccc([N+](=O)[O-])cc2)n1
4.05	AttenGpKa training set	1	0	Nc1c[nH+]n(-c2ccc([N+](=O)[O-])cc2)c1,[NH3+]c1cnn(-c2ccc([N+](=O)[O-])cc2)c1	Nc1cnn(-c2ccc([N+](=O)[O-])cc2)c1	mol25508	Nc1cnn(-c2ccc([N+](=O)[O-])cc2)c1
2.17	AttenGpKa training set	1	0	Nc1ccn(-c2cccc([N+](=O)[O-])c2)[nH+]1,[NH3+]c1ccn(-c2cccc([N+](=O)[O-])c2)n1	Nc1ccn(-c2cccc([N+](=O)[O-])c2)n1	mol25509	Nc1ccn(-c2cccc([N+](=O)[O-])c2)n1
9.16	AttenGpKa training set	1	0	NCCc1[nH+]c(-c2ccccc2)cs1,[NH3+]CCc1nc(-c2ccccc2)cs1	NCCc1nc(-c2ccccc2)cs1	mol25510	NCCc1nc(-c2ccccc2)cs1
1.15	AttenGpKa training set	1	0	Nc1c(CO)[nH+]nn1Cc1ccccc1,[NH3+]c1c(CO)nnn1Cc1ccccc1,Nc1c(C[OH2+])nnn1Cc1ccccc1,Nc1c(CO)n[nH+]n1Cc1ccccc1	Nc1c(CO)nnn1Cc1ccccc1	mol25511	Nc1c(CO)nnn1Cc1ccccc1
4.21	AttenGpKa training set	1	0	Cc1c([NH3+])c(=O)n(-c2ccccc2)n1C	Cc1c(N)c(=O)n(-c2ccccc2)n1C	mol6790	Cc1c(N)c(=O)n(-c2ccccc2)n1C
-3.03	AttenGpKa training set	1	0	Cn1cc([N+](=O)[O-])[nH+]c1Br	Cn1cc([N+](=O)[O-])nc1Br	mol6649	Cn1cc([N+](=O)[O-])nc1Br
-0.74	AttenGpKa training set	1	0	Cn1c([N+](=O)[O-])c[nH+]c1Br	Cn1c([N+](=O)[O-])cnc1Br	mol6650	Cn1c([N+](=O)[O-])cnc1Br
-1.75	AttenGpKa training set	1	0	Cn1c[nH+]c([N+](=O)[O-])c1Br	Cn1cnc([N+](=O)[O-])c1Br	mol6651	Cn1cnc([N+](=O)[O-])c1Br
-0.55	AttenGpKa training set	1	0	Cc1[nH]c(Br)c([N+](=O)[O-])[nH+]1	Cc1nc([N+](=O)[O-])c(Br)[nH]1	mol25512	Cc1nc([N+](=O)[O-])c(Br)[nH]1
-2.82	AttenGpKa training set	2	1	Cc1[nH+]n[nH+]n1-c1ccc([N+](=O)[O-])cc1,Cc1[nH+][nH+]nn1-c1ccc([N+](=O)[O-])cc1,Cc1n[nH+][nH+]n1-c1ccc([N+](=O)[O-])cc1	Cc1nn[nH+]n1-c1ccc([N+](=O)[O-])cc1,Cc1[nH+]nnn1-c1ccc([N+](=O)[O-])cc1,Cc1n[nH+]nn1-c1ccc([N+](=O)[O-])cc1	mol25514	Cc1nnnn1-c1ccc([N+](=O)[O-])cc1
-2.77	AttenGpKa training set	2	1	Cc1n[nH+][nH+]n1-c1cccc([N+](=O)[O-])c1,Cc1[nH+]n[nH+]n1-c1cccc([N+](=O)[O-])c1,Cc1[nH+][nH+]nn1-c1cccc([N+](=O)[O-])c1	Cc1nn[nH+]n1-c1cccc([N+](=O)[O-])c1,Cc1[nH+]nnn1-c1cccc([N+](=O)[O-])c1,Cc1n[nH+]nn1-c1cccc([N+](=O)[O-])c1	mol25515	Cc1nnnn1-c1cccc([N+](=O)[O-])c1
-3.67	AttenGpKa training set	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
-2.9	AttenGpKa training set	2	1	CCOc1nn(-c2ccccc2)c([OH2+])[nH+]1,CCOc1[nH+]c(O)n(-c2ccccc2)[nH+]1,CCOc1nc([OH2+])n(-c2ccccc2)[nH+]1	CCOc1nn(-c2ccccc2)c(O)[nH+]1,CCOc1nc([OH2+])n(-c2ccccc2)n1,CCOc1nc(O)n(-c2ccccc2)[nH+]1	mol25516	CCOc1nc(O)n(-c2ccccc2)n1
6.96	AttenGpKa training set	0	-1	CCOc1nc(O)n(-c2ccccc2)n1,CCOc1nc([O-])n(-c2ccccc2)[nH+]1	CCOc1nc([O-])n(-c2ccccc2)n1	mol25516	CCOc1nc(O)n(-c2ccccc2)n1
0.34	AttenGpKa training set	1	0	[NH3+]c1nnnn1-c1ccc([N+](=O)[O-])cc1,Nc1[nH+]nnn1-c1ccc([N+](=O)[O-])cc1,Nc1n[nH+]nn1-c1ccc([N+](=O)[O-])cc1,Nc1nn[nH+]n1-c1ccc([N+](=O)[O-])cc1	Nc1nnnn1-c1ccc([N+](=O)[O-])cc1	mol4303	Nc1nnnn1-c1ccc([N+](=O)[O-])cc1
0.47	AttenGpKa training set	1	0	Nc1n[nH+]nn1-c1cccc([N+](=O)[O-])c1,Nc1nn[nH+]n1-c1cccc([N+](=O)[O-])c1,Nc1[nH+]nnn1-c1cccc([N+](=O)[O-])c1,[NH3+]c1nnnn1-c1cccc([N+](=O)[O-])c1	Nc1nnnn1-c1cccc([N+](=O)[O-])c1	mol4302	Nc1nnnn1-c1cccc([N+](=O)[O-])c1
1.9	AttenGpKa training set	2	1	O=C(O)CC(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1	O=C([O-])CC(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1,O=C(O)CC(c1ncc[nH]1)c1[nH]cc[nH+]1	mol15699	O=C(O)CC(c1ncc[nH]1)c1ncc[nH]1
4.41	AttenGpKa training set	2	1	O=C(O)CC(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1	O=C([O-])CC(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1,O=C(O)CC(c1ncc[nH]1)c1[nH]cc[nH+]1	mol15699	O=C(O)CC(c1ncc[nH]1)c1ncc[nH]1
7.11	AttenGpKa training set	1	0	O=C([O-])CC(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1,O=C(O)CC(c1ncc[nH]1)c1[nH]cc[nH+]1	O=C([O-])CC(c1ncc[nH]1)c1[nH]cc[nH+]1,O=C(O)CC(c1ncc[nH]1)c1ncc[nH]1	mol15699	O=C(O)CC(c1ncc[nH]1)c1ncc[nH]1
-3.1	AttenGpKa training set	2	1	COc1nn(-c2ccccc2)c([OH2+])[n+]1C,COc1[nH+]n(-c2ccccc2)c(O)[n+]1C	COc1nn(-c2ccccc2)c(O)[n+]1C,COc1[nH+]n(-c2ccccc2)c([O-])[n+]1C	mol25517	COc1nn(-c2ccccc2)c(O)[n+]1C
1.59	AttenGpKa training set	1	0	Cc1[nH+][nH]cc1I	Cc1n[nH]cc1I	mol6906	Cc1n[nH]cc1I
2.11	AttenGpKa training set	2	1	O=C(O)C(O)(c1c[nH]c[nH+]1)c1c[nH]c[nH+]1,O=C(O)C([OH2+])(c1c[nH]cn1)c1c[nH]c[nH+]1,OC(=[OH+])C([OH2+])(c1c[nH]cn1)c1c[nH]cn1,OC(=[OH+])C(O)(c1c[nH]cn1)c1c[nH]c[nH+]1	O=C([O-])C(O)(c1c[nH]c[nH+]1)c1c[nH]c[nH+]1,O=C(O)C([OH2+])(c1c[nH]cn1)c1c[nH]cn1,O=C(O)C(O)(c1c[nH]cn1)c1c[nH]c[nH+]1,OC(=[OH+])C(O)(c1c[nH]cn1)c1c[nH]cn1,O=C(O)C([O-])(c1c[nH]c[nH+]1)c1c[nH]c[nH+]1	mol25519	O=C(O)C(O)(c1c[nH]cn1)c1c[nH]cn1
3.92	AttenGpKa training set	1	0	O=C([O-])C(O)(c1c[nH]c[nH+]1)c1c[nH]c[nH+]1,O=C(O)C([OH2+])(c1c[nH]cn1)c1c[nH]cn1,O=C(O)C(O)(c1c[nH]cn1)c1c[nH]c[nH+]1,OC(=[OH+])C(O)(c1c[nH]cn1)c1c[nH]cn1,O=C(O)C([O-])(c1c[nH]c[nH+]1)c1c[nH]c[nH+]1	O=C([O-])C([O-])(c1c[nH]c[nH+]1)c1c[nH]c[nH+]1,O=C(O)C([O-])(c1c[nH]cn1)c1c[nH]c[nH+]1,O=C([O-])C(O)(c1c[nH]cn1)c1c[nH]c[nH+]1,O=C(O)C(O)(c1c[nH]cn1)c1c[nH]cn1	mol25519	O=C(O)C(O)(c1c[nH]cn1)c1c[nH]cn1
6.08	AttenGpKa training set	0	-1	O=C([O-])C([O-])(c1c[nH]c[nH+]1)c1c[nH]c[nH+]1,O=C(O)C([O-])(c1c[nH]cn1)c1c[nH]c[nH+]1,O=C([O-])C(O)(c1c[nH]cn1)c1c[nH]c[nH+]1,O=C(O)C(O)(c1c[nH]cn1)c1c[nH]cn1	O=C([O-])C(O)(c1c[nH]cn1)c1c[nH]cn1,O=C([O-])C([O-])(c1c[nH]cn1)c1c[nH]c[nH+]1,O=C(O)C(O)(c1c[n-]cn1)c1c[nH]cn1,O=C(O)C([O-])(c1c[nH]cn1)c1c[nH]cn1	mol25519	O=C(O)C(O)(c1c[nH]cn1)c1c[nH]cn1
6.74	AttenGpKa training set	1	0	CC[C@@H]1C(=O)OC[C@@H]1Cc1c[nH]c[n+]1C	[CH2-][n+]1c[nH]cc1C[C@H]1COC(=O)[C@H]1CC,CC[C@@H]1C(=O)OC[C@@H]1Cc1c[n-]c[n+]1C	mol25520	CC[C@@H]1C(=O)OC[C@@H]1Cc1c[nH]c[n+]1C
6.34	AttenGpKa training set	1	0	NCc1nc(-c2ccc(Cl)cc2)[nH+]o1,[NH3+]Cc1nc(-c2ccc(Cl)cc2)no1,NCc1[nH+]c(-c2ccc(Cl)cc2)no1	NCc1nc(-c2ccc(Cl)cc2)no1	mol25521	NCc1nc(-c2ccc(Cl)cc2)no1
3.133333333	AttenGpKa training set	1	0	[NH3+]c1c(C(=O)[O-])[nH+]cn1C1CCCCC1,Nc1c(C(=O)O)[nH+]cn1C1CCCCC1,[NH3+]c1c(C(=O)O)ncn1C1CCCCC1	Nc1c(C(=O)O)ncn1C1CCCCC1,Nc1c(C(=O)[O-])[nH+]cn1C1CCCCC1,[NH3+]c1c(C(=O)[O-])ncn1C1CCCCC1	mol11412	Nc1c(C(=O)O)ncn1C1CCCCC1
6.983333333	AttenGpKa training set	0	-1	Nc1c(C(=O)O)ncn1C1CCCCC1,Nc1c(C(=O)[O-])[nH+]cn1C1CCCCC1,[NH3+]c1c(C(=O)[O-])ncn1C1CCCCC1	Nc1c(C(=O)[O-])ncn1C1CCCCC1	mol11412	Nc1c(C(=O)O)ncn1C1CCCCC1
9.74	AttenGpKa training set	0	-1	CC(C)(C)c1n[nH]c(C(C)(C)C)c1N=O	CC(C)(C)c1n[n-]c(C(C)(C)C)c1N=O	mol25522	CC(C)(C)c1n[nH]c(C(C)(C)C)c1N=O
0.68	AttenGpKa training set	1	0	Cn1c[nH+]c([N+](=O)[O-])c1N1CCCCC1,Cn1cnc([N+](=O)[O-])c1[NH+]1CCCCC1	Cn1cnc([N+](=O)[O-])c1N1CCCCC1	mol6690	Cn1cnc([N+](=O)[O-])c1N1CCCCC1
2.68	AttenGpKa training set	1	0	Cn1c([N+](=O)[O-])c[nH+]c1C1CCCCC1	Cn1c([N+](=O)[O-])cnc1C1CCCCC1	mol25524	Cn1c([N+](=O)[O-])cnc1C1CCCCC1
-7.66	AttenGpKa training set	1	0	Clc1[nH+]oc(-c2ccccc2)c1Cl	Clc1noc(-c2ccccc2)c1Cl	mol6726	Clc1noc(-c2ccccc2)c1Cl
9.12	AttenGpKa training set	-1	-2	O=C(O)CCCC(=O)[N-]c1nncs1,O=C([O-])CCCC(=O)Nc1nncs1	O=C([O-])CCCC(=O)[N-]c1nncs1	mol25525	O=C(O)CCCC(=O)Nc1nncs1
2.55	AttenGpKa training set	1	0	CCOc1c(C)c(C)[nH+]n1-c1ccccc1	CCOc1c(C)c(C)nn1-c1ccccc1	mol6894	CCOc1c(C)c(C)nn1-c1ccccc1
0.5	AttenGpKa training set	1	0	Cc1cn(-c2ccc([N+](=O)[O-])cc2)[nH+]c1C	Cc1cn(-c2ccc([N+](=O)[O-])cc2)nc1C	mol6886	Cc1cn(-c2ccc([N+](=O)[O-])cc2)nc1C
6.0	AttenGpKa training set	1	0	Cc1cn(-c2ccc([N+](=O)[O-])cc2)c(C)[nH+]1	Cc1cn(-c2ccc([N+](=O)[O-])cc2)c(C)n1	mol6666	Cc1cn(-c2ccc([N+](=O)[O-])cc2)c(C)n1
1.47	AttenGpKa training set	1	0	Cc1cc(C)n(-c2ccc([N+](=O)[O-])cc2)[nH+]1	Cc1cc(C)n(-c2ccc([N+](=O)[O-])cc2)n1	mol6887	Cc1cc(C)n(-c2ccc([N+](=O)[O-])cc2)n1
1.06	AttenGpKa training set	1	0	Cc1c[nH+]n(-c2ccc([N+](=O)[O-])cc2)c1C	Cc1cnn(-c2ccc([N+](=O)[O-])cc2)c1C	mol6888	Cc1cnn(-c2ccc([N+](=O)[O-])cc2)c1C
9.69	AttenGpKa training set	1	0	Cc1ccc(-c2nc(CC[NH3+])cs2)cc1,Cc1ccc(-c2[nH+]c(CCN)cs2)cc1	Cc1ccc(-c2nc(CCN)cs2)cc1	mol25529	Cc1ccc(-c2nc(CCN)cs2)cc1
13.03	AttenGpKa training set	0	-1	c1ccc(-c2cc(-c3ccccc3)[nH]n2)cc1	c1ccc(-c2cc(-c3ccccc3)[n-]n2)cc1	mol25534	c1ccc(-c2cc(-c3ccccc3)[nH]n2)cc1
1.75	AttenGpKa training set	1	0	c1ccc(-c2cc(-c3ccccc3)[nH+][nH]2)cc1	c1ccc(-c2cc(-c3ccccc3)[nH]n2)cc1	mol25534	c1ccc(-c2cc(-c3ccccc3)[nH]n2)cc1
5.64	AttenGpKa training set	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	AttenGpKa training set	0	-1	c1ccc(-c2c[nH]c(-c3ccccc3)n2)cc1	c1ccc(-c2c[n-]c(-c3ccccc3)n2)cc1	mol3908	c1ccc(-c2c[nH]c(-c3ccccc3)n2)cc1
12.8	AttenGpKa training set	0	-1	c1ccc(-c2nc[nH]c2-c2ccccc2)cc1	c1ccc(-c2nc[n-]c2-c2ccccc2)cc1	mol3909	c1ccc(-c2nc[nH]c2-c2ccccc2)cc1
5.9	AttenGpKa training set	1	0	c1ccc(-c2[nH]c[nH+]c2-c2ccccc2)cc1	c1ccc(-c2nc[nH]c2-c2ccccc2)cc1	mol3909	c1ccc(-c2nc[nH]c2-c2ccccc2)cc1
-3.24	AttenGpKa training set	1	0	c1ccc(-c2cc(-c3ccccc3)o[nH+]2)cc1	c1ccc(-c2cc(-c3ccccc3)on2)cc1	mol6730	c1ccc(-c2cc(-c3ccccc3)on2)cc1
2.36	AttenGpKa training set	1	0	Cc1[nH][nH+]c(C)c1I	Cc1n[nH]c(C)c1I	mol6905	Cc1n[nH]c(C)c1I
0.3	AttenGpKa training set	1	0	Brc1c[nH+][nH]c1-c1ccccc1	Brc1cn[nH]c1-c1ccccc1	mol6815	Brc1cn[nH]c1-c1ccccc1
4.91	AttenGpKa training set	1	0	Brc1ccc(-n2cc[nH+]c2)cc1	Brc1ccc(-n2ccnc2)cc1	mol6652	Brc1ccc(-n2ccnc2)cc1
-1.3	AttenGpKa training set	1	0	Brc1c[nH+]n(-c2ccccc2)c1	Brc1cnn(-c2ccccc2)c1	mol6814	Brc1cnn(-c2ccccc2)c1
-5.58	AttenGpKa training set	1	0	Brc1c[nH+]oc1-c1ccccc1	Brc1cnoc1-c1ccccc1	mol6722	Brc1cnoc1-c1ccccc1
-6.68	AttenGpKa training set	1	0	Brc1cc(-c2ccccc2)o[nH+]1	Brc1cc(-c2ccccc2)on1	mol6721	Brc1cc(-c2ccccc2)on1
4.7	AttenGpKa training set	1	0	COC(=[OH+])c1ncn(C2CCCCC2)c1N,COC(=O)c1ncn(C2CCCCC2)c1[NH3+],COC(=O)c1[nH+]cn(C2CCCCC2)c1N	COC(=O)c1ncn(C2CCCCC2)c1N	mol25537	COC(=O)c1ncn(C2CCCCC2)c1N
-1.83	AttenGpKa training set	1	0	Brc1c[nH][nH+]c1Br	Brc1c[nH]nc1Br	mol6834	Brc1c[nH]nc1Br
5.37	AttenGpKa training set	0	-1	Brc1nn[nH]c1Br	Brc1nn[n-]c1Br	mol25538	Brc1nn[nH]c1Br
5.17	AttenGpKa training set	0	-1	Brc1n[nH]c(Br)n1	Brc1n[n-]c(Br)n1	mol25539	Brc1n[nH]c(Br)n1
4.69	AttenGpKa training set	0	-1	COC(=O)c1[nH]c(C)c(CCC(=O)O)c1C	COC(=O)c1[n-]c(C)c(CCC(=O)O)c1C,COC(=O)c1[nH]c(C)c(CCC(=O)[O-])c1C	mol25540	COC(=O)c1[nH]c(C)c(CCC(=O)O)c1C
-0.12	AttenGpKa training set	1	0	CC(C)(C)c1[nH][nH+]c(C(C)(C)C)c1[N+](=O)[O-]	CC(C)(C)c1n[nH]c(C(C)(C)C)c1[N+](=O)[O-]	mol25541	CC(C)(C)c1n[nH]c(C(C)(C)C)c1[N+](=O)[O-]
11.29	AttenGpKa training set	0	-1	CC(C)(C)c1n[nH]c(C(C)(C)C)c1[N+](=O)[O-]	CC(C)(C)c1n[n-]c(C(C)(C)C)c1[N+](=O)[O-]	mol25541	CC(C)(C)c1n[nH]c(C(C)(C)C)c1[N+](=O)[O-]
4.47	AttenGpKa training set	1	0	Cn1cc[n+](CCCCCCCC(=O)O)c1	Cn1cc[n+]([CH-]CCCCCCC(=O)O)c1,Cn1cc[n+](CCCCCCCC(=O)[O-])c1	mol25542	Cn1cc[n+](CCCCCCCC(=O)O)c1
3.27	AttenGpKa training set	-1	-2	O=[N+]([O-])c1n[n-]c(-c2nc([N+](=O)[O-])n[nH]2)n1	O=[N+]([O-])c1n[n-]c(-c2nc([N+](=O)[O-])n[n-]2)n1	mol25543	O=[N+]([O-])c1n[nH]c(-c2nc([N+](=O)[O-])n[nH]2)n1
5.29	AttenGpKa training set	-1	-2	O=[N+]([O-])c1n[n-]c(-c2nc([N+](=O)[O-])n[nH]2)n1	O=[N+]([O-])c1n[n-]c(-c2nc([N+](=O)[O-])n[n-]2)n1	mol25543	O=[N+]([O-])c1n[nH]c(-c2nc([N+](=O)[O-])n[nH]2)n1
3.37	AttenGpKa training set	3	2	[OH2+]C(c1c[nH]cn1)(c1c[nH+]c[nH]1)c1c[nH]c[nH+]1,OC(c1c[nH+]c[nH]1)(c1c[nH]c[nH+]1)c1c[nH]c[nH+]1,[OH2+]C(c1cnc[nH]1)(c1c[nH]c[nH+]1)c1c[nH]c[nH+]1	OC(c1cnc[nH]1)(c1c[nH]c[nH+]1)c1c[nH]c[nH+]1,[OH2+]C(c1c[nH]cn1)(c1c[nH]cn1)c1c[nH+]c[nH]1,[OH2+]C(c1c[nH]cn1)(c1cnc[nH]1)c1c[nH]c[nH+]1,OC(c1c[nH]cn1)(c1c[nH+]c[nH]1)c1c[nH]c[nH+]1,[O-]C(c1c[nH+]c[nH]1)(c1c[nH]c[nH+]1)c1c[nH]c[nH+]1	mol25544	OC(c1c[nH]cn1)(c1c[nH]cn1)c1cnc[nH]1
5.23	AttenGpKa training set	2	1	OC(c1cnc[nH]1)(c1c[nH]c[nH+]1)c1c[nH]c[nH+]1,[OH2+]C(c1c[nH]cn1)(c1c[nH]cn1)c1c[nH+]c[nH]1,[OH2+]C(c1c[nH]cn1)(c1cnc[nH]1)c1c[nH]c[nH+]1,OC(c1c[nH]cn1)(c1c[nH+]c[nH]1)c1c[nH]c[nH+]1,[O-]C(c1c[nH+]c[nH]1)(c1c[nH]c[nH+]1)c1c[nH]c[nH+]1	[OH2+]C(c1c[nH]cn1)(c1c[nH]cn1)c1cnc[nH]1,[O-]C(c1cnc[nH]1)(c1c[nH]c[nH+]1)c1c[nH]c[nH+]1,OC(c1c[nH]cn1)(c1c[nH]cn1)c1c[nH+]c[nH]1,OC(c1c[nH]cn1)(c1cnc[nH]1)c1c[nH]c[nH+]1,[O-]C(c1c[nH]cn1)(c1c[nH+]c[nH]1)c1c[nH]c[nH+]1	mol25544	OC(c1c[nH]cn1)(c1c[nH]cn1)c1cnc[nH]1
6.95	AttenGpKa training set	0	-1	OC(c1c[nH]cn1)(c1c[nH]cn1)c1cnc[nH]1,[O-]C(c1c[nH]cn1)(c1cnc[nH]1)c1c[nH]c[nH+]1,[O-]C(c1c[nH]cn1)(c1c[nH]cn1)c1c[nH+]c[nH]1	[O-]C(c1c[nH]cn1)(c1c[nH]cn1)c1cnc[nH]1,OC(c1c[n-]cn1)(c1c[nH]cn1)c1cnc[nH]1,OC(c1c[nH]cn1)(c1c[nH]cn1)c1cnc[n-]1	mol25544	OC(c1c[nH]cn1)(c1c[nH]cn1)c1cnc[nH]1
1.5	AttenGpKa training set	3	2	OC(c1[nH]cc[nH+]1)(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1,[OH2+]C(c1ncc[nH]1)(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1	OC(c1ncc[nH]1)(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1,[O-]C(c1[nH]cc[nH+]1)(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1,[OH2+]C(c1ncc[nH]1)(c1ncc[nH]1)c1[nH]cc[nH+]1	mol25545	OC(c1ncc[nH]1)(c1ncc[nH]1)c1ncc[nH]1
3.59	AttenGpKa training set	3	2	OC(c1[nH]cc[nH+]1)(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1,[OH2+]C(c1ncc[nH]1)(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1	OC(c1ncc[nH]1)(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1,[O-]C(c1[nH]cc[nH+]1)(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1,[OH2+]C(c1ncc[nH]1)(c1ncc[nH]1)c1[nH]cc[nH+]1	mol25545	OC(c1ncc[nH]1)(c1ncc[nH]1)c1ncc[nH]1
6.12	AttenGpKa training set	1	0	[OH2+]C(c1ncc[nH]1)(c1ncc[nH]1)c1ncc[nH]1,[O-]C(c1ncc[nH]1)(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1,OC(c1ncc[nH]1)(c1ncc[nH]1)c1[nH]cc[nH+]1	OC(c1ncc[nH]1)(c1ncc[nH]1)c1ncc[nH]1,[O-]C(c1ncc[nH]1)(c1ncc[nH]1)c1[nH]cc[nH+]1	mol25545	OC(c1ncc[nH]1)(c1ncc[nH]1)c1ncc[nH]1
1.84	AttenGpKa training set	1	0	Cc1[nH+]n(-c2ccc([N+](=O)[O-])cc2)c(C)c1C	Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1C	mol6940	Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1C
5.045	AttenGpKa training set	1	0	Cc1c([NH+](C)C)c(=O)n(-c2ccccc2)n1C	Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C	mol4007	Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C
5.04	AttenGpKa training set	1	0	Cc1c([NH+](C)C)c(=O)n(-c2ccccc2)n1C	Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C	mol4007	Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C
1.17	AttenGpKa training set	1	0	Cc1c(C(C)C)c(O)n(-c2ccccc2)[n+]1C	[CH2-][n+]1c(C)c(C(C)C)c(O)n1-c1ccccc1,Cc1c(C(C)C)c([O-])n(-c2ccccc2)[n+]1C	mol25547	Cc1c(C(C)C)c(O)n(-c2ccccc2)[n+]1C
3.0	AttenGpKa training set	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
7.68	AttenGpKa training set	-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
-2.22	AttenGpKa training set	2	1	Cc1c([NH+](C)C)c(O)n(-c2ccccc2)[n+]1C,Cc1c(N(C)C)c([OH2+])n(-c2ccccc2)[n+]1C	Cc1c([NH+](C)C)c([O-])n(-c2ccccc2)[n+]1C,Cc1c(N(C)C)c(O)n(-c2ccccc2)[n+]1C	mol25548	Cc1c(N(C)C)c(O)n(-c2ccccc2)[n+]1C
2.13	AttenGpKa training set	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	AttenGpKa training set	-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
-0.55	AttenGpKa training set	2	1	CCOc1[nH+]c(OCC)n(-c2ccccc2)[nH+]1	CCOc1nn(-c2ccccc2)c(OCC)[nH+]1,CCOc1nc(OCC)n(-c2ccccc2)[nH+]1	mol25549	CCOc1nc(OCC)n(-c2ccccc2)n1
-2.01	AttenGpKa training set	1	0	CC1=C[C@@H](c2ccccc2)C=[N+]1c1ccccc1	Cc1c[c-](-c2ccccc2)c[n+]1-c1ccccc1	mol25550	CC1=CC(c2ccccc2)C=[N+]1c1ccccc1
7.59	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(-c2cc([N+](=O)[O-])[nH]n2)cc1	O=[N+]([O-])c1ccc(-c2cc([N+](=O)[O-])[n-]n2)cc1	mol25551	O=[N+]([O-])c1ccc(-c2cc([N+](=O)[O-])[nH]n2)cc1
5.09	AttenGpKa training set	0	-1	O=[N+]([O-])c1[nH]nc(-c2ccccc2)c1[N+](=O)[O-]	O=[N+]([O-])c1[n-]nc(-c2ccccc2)c1[N+](=O)[O-]	mol25552	O=[N+]([O-])c1[nH]nc(-c2ccccc2)c1[N+](=O)[O-]
-1.38	AttenGpKa training set	1	0	O=[N+]([O-])c1ccc(-n2ccc[nH+]2)cc1[N+](=O)[O-]	O=[N+]([O-])c1ccc(-n2cccn2)cc1[N+](=O)[O-]	mol25553	O=[N+]([O-])c1ccc(-n2cccn2)cc1[N+](=O)[O-]
4.3	AttenGpKa training set	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
8.46	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(-c2n[nH]cc2[N+](=O)[O-])cc1	O=[N+]([O-])c1ccc(-c2n[n-]cc2[N+](=O)[O-])cc1	mol25554	O=[N+]([O-])c1ccc(-c2n[nH]cc2[N+](=O)[O-])cc1
1.45	AttenGpKa training set	1	0	Cc1cc(-c2ccccc2)n(-c2ccccc2)[nH+]1	Cc1cc(-c2ccccc2)n(-c2ccccc2)n1	mol25556	Cc1cc(-c2ccccc2)n(-c2ccccc2)n1
1.2	AttenGpKa training set	1	0	Cn1[nH+]c(-c2ccccc2)cc1-c1ccccc1	Cn1nc(-c2ccccc2)cc1-c1ccccc1	mol25557	Cn1nc(-c2ccccc2)cc1-c1ccccc1
4.36	AttenGpKa training set	0	-1	O=[N+]([O-])c1cccc(-c2n[nH]c([N+](=O)[O-])n2)c1	O=[N+]([O-])c1cccc(-c2n[n-]c([N+](=O)[O-])n2)c1	mol25559	O=[N+]([O-])c1cccc(-c2n[nH]c([N+](=O)[O-])n2)c1
4.16	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(-c2n[nH]c([N+](=O)[O-])n2)cc1	O=[N+]([O-])c1ccc(-c2n[n-]c([N+](=O)[O-])n2)cc1	mol25560	O=[N+]([O-])c1ccc(-c2n[nH]c([N+](=O)[O-])n2)cc1
-3.18	AttenGpKa training set	1	0	Cc1c(-c2ccccc2)[nH+]oc1-c1ccccc1	Cc1c(-c2ccccc2)noc1-c1ccccc1	mol6733	Cc1c(-c2ccccc2)noc1-c1ccccc1
6.93	AttenGpKa training set	1	0	Nc1[nH]c(-c2ccccc2)c(-c2ccccc2)[nH+]1,[NH3+]c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1	Nc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1	mol25562	Nc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
1.2	AttenGpKa training set	1	0	Cc1[nH+][nH]c(-c2ccccc2)c1Br	Cc1n[nH]c(-c2ccccc2)c1Br	mol6813	Cc1n[nH]c(-c2ccccc2)c1Br
2.01	AttenGpKa training set	1	0	Oc1c(-c2ccccc2)[nH][nH+]c1-c1ccccc1	Oc1c(-c2ccccc2)n[nH]c1-c1ccccc1,[O-]c1c(-c2ccccc2)[nH][nH+]c1-c1ccccc1	mol25563	Oc1c(-c2ccccc2)n[nH]c1-c1ccccc1
9.48	AttenGpKa training set	0	-1	Oc1c(-c2ccccc2)n[nH]c1-c1ccccc1,[O-]c1c(-c2ccccc2)[nH][nH+]c1-c1ccccc1	[O-]c1c(-c2ccccc2)n[nH]c1-c1ccccc1,Oc1c(-c2ccccc2)n[n-]c1-c1ccccc1	mol25563	Oc1c(-c2ccccc2)n[nH]c1-c1ccccc1
-0.96	AttenGpKa training set	1	0	Cc1[nH][nH+]c(Br)c1Br	Cc1[nH]nc(Br)c1Br	mol6837	Cc1[nH]nc(Br)c1Br
1.73	AttenGpKa training set	0	-1	FC(F)(F)C(F)(F)C(F)(F)c1nnn[nH]1	FC(F)(F)C(F)(F)C(F)(F)c1nnn[n-]1	mol25565	FC(F)(F)C(F)(F)C(F)(F)c1nnn[nH]1
-0.85	AttenGpKa training set	1	0	O=[N+]([O-])c1c[nH+]c(I)[nH]1	O=[N+]([O-])c1cnc(I)[nH]1	mol25566	O=[N+]([O-])c1cnc(I)[nH]1
6.82	AttenGpKa training set	0	-1	O=[N+]([O-])c1cnc(I)[nH]1	O=[N+]([O-])c1cnc(I)[n-]1	mol25566	O=[N+]([O-])c1cnc(I)[nH]1
4.11	AttenGpKa training set	0	-1	O=[N+]([O-])c1n[nH]c(Cc2nc([N+](=O)[O-])n[nH]2)n1	O=[N+]([O-])c1n[n-]c(Cc2nc([N+](=O)[O-])n[nH]2)n1,O=[N+]([O-])c1n[nH]c([CH-]c2nc([N+](=O)[O-])n[nH]2)n1	mol25568	O=[N+]([O-])c1n[nH]c(Cc2nc([N+](=O)[O-])n[nH]2)n1
6.23	AttenGpKa training set	-1	-2	O=[N+]([O-])c1n[n-]c(Cc2nc([N+](=O)[O-])n[nH]2)n1,O=[N+]([O-])c1n[nH]c([CH-]c2nc([N+](=O)[O-])n[nH]2)n1	O=[N+]([O-])c1n[n-]c([CH-]c2nc([N+](=O)[O-])n[nH]2)n1,O=[N+]([O-])c1n[n-]c(Cc2nc([N+](=O)[O-])n[n-]2)n1	mol25568	O=[N+]([O-])c1n[nH]c(Cc2nc([N+](=O)[O-])n[nH]2)n1
6.02	AttenGpKa training set	1	0	CCOC(=O)C[C@@H](C(=O)OCC)n1cc[nH+]c1	CCOC(=O)C[C@@H](C(=O)OCC)n1ccnc1	mol18489	CCOC(=O)CC(C(=O)OCC)n1ccnc1
3.0	AttenGpKa training set	0	-1	N#Cc1nc(I)[nH]c1C#N	N#Cc1nc(I)[n-]c1C#N	mol25570	N#Cc1nc(I)[nH]c1C#N
1.0	AttenGpKa training set	2	1	CC(=O)NCc1n[nH+]n(Cc2ccccc2)c1[NH3+],CC(=O)NCc1[nH+][nH+]n(Cc2ccccc2)c1N,CC(=O)NCc1[nH+]nn(Cc2ccccc2)c1[NH3+]	CC(=O)NCc1nnn(Cc2ccccc2)c1[NH3+],CC(=O)NCc1[nH+]nn(Cc2ccccc2)c1N,CC(=O)NCc1n[nH+]n(Cc2ccccc2)c1N	mol7637	CC(=O)NCc1nnn(Cc2ccccc2)c1N
4.84	AttenGpKa training set	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
-0.28	AttenGpKa training set	1	0	Cc1ccn(-c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)[nH+]1	Cc1ccn(-c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)n1	mol25573	Cc1ccn(-c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)n1
-0.13	AttenGpKa training set	1	0	Cc1cc[nH+]n1-c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1	Cc1ccnn1-c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1	mol25574	Cc1ccnn1-c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1
5.34	AttenGpKa training set	1	0	Cc1[nH+]ccn1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	Cc1nccn1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	mol6684	Cc1nccn1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
-0.89	AttenGpKa training set	1	0	Cc1c[nH+]n(-c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)c1	Cc1cnn(-c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)c1	mol25575	Cc1cnn(-c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)c1
2.4	AttenGpKa training set	0	-1	N#Cc1nc(-n2c(N)nc(C#N)c2C#N)[nH]c1C#N	N#Cc1nc(-n2c([NH-])nc(C#N)c2C#N)[nH]c1C#N,N#Cc1nc(-n2c(N)nc(C#N)c2C#N)[n-]c1C#N	mol25576	N#Cc1nc(-n2c(N)nc(C#N)c2C#N)[nH]c1C#N
1.96	AttenGpKa training set	1	0	Cn1[nH+]c(-c2ccccc2)c(O)c1-c1ccccc1	Cn1nc(-c2ccccc2)c(O)c1-c1ccccc1,Cn1[nH+]c(-c2ccccc2)c([O-])c1-c1ccccc1	mol25577	Cn1nc(-c2ccccc2)c(O)c1-c1ccccc1
9.29	AttenGpKa training set	0	-1	Cn1nc(-c2ccccc2)c(O)c1-c1ccccc1,Cn1[nH+]c(-c2ccccc2)c([O-])c1-c1ccccc1	Cn1nc(-c2ccccc2)c([O-])c1-c1ccccc1	mol25577	Cn1nc(-c2ccccc2)c(O)c1-c1ccccc1
9.94	AttenGpKa training set	0	-1	Cc1cc(-c2ccccc2[O-])n(-c2ccccc2)[nH+]1,Cc1cc(-c2ccccc2O)n(-c2ccccc2)n1	Cc1cc(-c2ccccc2[O-])n(-c2ccccc2)n1	mol25578	Cc1cc(-c2ccccc2O)n(-c2ccccc2)n1
-0.6	AttenGpKa training set	1	0	Cc1[nH+]n(C)c(Br)c1Br	Cc1nn(C)c(Br)c1Br	mol6836	Cc1nn(C)c(Br)c1Br
-1.52	AttenGpKa training set	1	0	Cc1c(Br)c(Br)[nH+]n1C	Cc1c(Br)c(Br)nn1C	mol6835	Cc1c(Br)c(Br)nn1C
-0.14	AttenGpKa training set	1	0	Cn1c([N+](=O)[O-])c[nH+]c1I	Cn1c([N+](=O)[O-])cnc1I	mol25580	Cn1c([N+](=O)[O-])cnc1I
-1.7	AttenGpKa training set	1	0	Cn1cc([N+](=O)[O-])[nH+]c1I	Cn1cc([N+](=O)[O-])nc1I	mol25581	Cn1cc([N+](=O)[O-])nc1I
4.95	AttenGpKa training set	0	-1	O=[N+]([O-])c1n[nH]c(CCc2nc([N+](=O)[O-])n[nH]2)n1	O=[N+]([O-])c1n[n-]c(CCc2nc([N+](=O)[O-])n[nH]2)n1	mol25582	O=[N+]([O-])c1n[nH]c(CCc2nc([N+](=O)[O-])n[nH]2)n1
6.52	AttenGpKa training set	0	-1	O=[N+]([O-])c1n[nH]c(CCc2nc([N+](=O)[O-])n[nH]2)n1	O=[N+]([O-])c1n[n-]c(CCc2nc([N+](=O)[O-])n[nH]2)n1	mol25582	O=[N+]([O-])c1n[nH]c(CCc2nc([N+](=O)[O-])n[nH]2)n1
6.7	AttenGpKa training set	1	0	CCOC(=O)[C@H](CC(=[OH+])OCC)n1ccnc1C,CCOC(=O)C[C@@H](C(=O)OCC)n1cc[nH+]c1C,CCOC(=O)C[C@@H](C(=[OH+])OCC)n1ccnc1C	CCOC(=O)C[C@@H](C(=O)OCC)n1ccnc1C	mol25583	CCOC(=O)CC(C(=O)OCC)n1ccnc1C
-5.2	AttenGpKa training set	1	0	Clc1c(-c2ccccc2)[nH+]oc1-c1ccccc1	Clc1c(-c2ccccc2)noc1-c1ccccc1	mol6724	Clc1c(-c2ccccc2)noc1-c1ccccc1
0.54	AttenGpKa training set	1	0	Cc1cc(C)n(-c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)[nH+]1	Cc1cc(C)n(-c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)n1	mol25584	Cc1cc(C)n(-c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)n1
5.9	AttenGpKa training set	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
0.19	AttenGpKa training set	1	0	Cc1c[nH+]n(-c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)c1C	Cc1cnn(-c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)c1C	mol25585	Cc1cnn(-c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)c1C
-0.43	AttenGpKa training set	1	0	CCc1ccn(-c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)[nH+]1	CCc1ccn(-c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)n1	mol25586	CCc1ccn(-c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)n1
-0.1	AttenGpKa training set	1	0	Cc1cn(-c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)[nH+]c1C	Cc1cn(-c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)nc1C	mol25587	Cc1cn(-c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)nc1C
7.91	AttenGpKa training set	0	-1	COc1ccc(Nc2[nH]nnc2-c2ccccc2)cc1	COc1ccc(Nc2[n-]nnc2-c2ccccc2)cc1,COc1ccc([N-]c2[nH]nnc2-c2ccccc2)cc1	mol25589	COc1ccc(Nc2[nH]nnc2-c2ccccc2)cc1
-0.42	AttenGpKa training set	1	0	Cc1c(Br)c(O)n(-c2ccccc2)[n+]1C	Cc1c(Br)c([O-])n(-c2ccccc2)[n+]1C,[CH2-][n+]1c(C)c(Br)c(O)n1-c1ccccc1	mol25590	Cc1c(Br)c(O)n(-c2ccccc2)[n+]1C
6.82	AttenGpKa training set	1	0	CCOC(=O)[C@@H](CC(=[OH+])OCC)n1cnc(C)c1C,CCOC(=O)C[C@H](C(=O)OCC)n1c[nH+]c(C)c1C,CCOC(=O)C[C@H](C(=[OH+])OCC)n1cnc(C)c1C	CCOC(=O)C[C@H](C(=O)OCC)n1cnc(C)c1C	mol25591	CCOC(=O)CC(C(=O)OCC)n1cnc(C)c1C
-5.17	AttenGpKa training set	2	1	Oc1cccc([C@H]2[NH2+]NC(=[SH+])N2c2ccccc2)c1	[O-]c1cccc([C@H]2[NH2+]NC(=[SH+])N2c2ccccc2)c1,Oc1cccc([C@H]2[NH2+]NC(=S)N2c2ccccc2)c1,Oc1cccc([C@H]2NNC(=[SH+])N2c2ccccc2)c1	mol25592	Oc1cccc(C2NNC(=S)N2c2ccccc2)c1
-4.31	AttenGpKa training set	2	1	Oc1ccccc1[C@@H]1[NH2+]NC(=[SH+])N1c1ccccc1	Oc1ccccc1[C@@H]1NNC(=[SH+])N1c1ccccc1,[O-]c1ccccc1[C@@H]1[NH2+]NC(=[SH+])N1c1ccccc1,Oc1ccccc1[C@@H]1[NH2+]NC(=S)N1c1ccccc1	mol25593	Oc1ccccc1C1NNC(=S)N1c1ccccc1
12.94	AttenGpKa training set	-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
0.69	AttenGpKa training set	1	0	Cc1[nH+]n(-c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)c(C)c1C	Cc1nn(-c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)c(C)c1C	mol25594	Cc1nn(-c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)c(C)c1C
3.92	AttenGpKa training set	0	-1	Cc1[nH+]n(-c2ccccc2)c([O-])c1C(=O)c1ccccc1,Cc1nn(-c2ccccc2)c(O)c1C(=O)c1ccccc1	Cc1nn(-c2ccccc2)c([O-])c1C(=O)c1ccccc1	mol25595	Cc1nn(-c2ccccc2)c(O)c1C(=O)c1ccccc1
2.7	AttenGpKa training set	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
-1.97	AttenGpKa training set	1	0	O=[N+]([O-])c1cc(-n2ccc[nH+]2)cc([N+](=O)[O-])c1[N+](=O)[O-]	O=[N+]([O-])c1cc(-n2cccn2)cc([N+](=O)[O-])c1[N+](=O)[O-]	mol25596	O=[N+]([O-])c1cc(-n2cccn2)cc([N+](=O)[O-])c1[N+](=O)[O-]
8.1	AttenGpKa training set	0	-1	FC(F)(F)c1nc(-c2ccccc2)c(C(F)(F)F)[nH]1	FC(F)(F)c1nc(-c2ccccc2)c(C(F)(F)F)[n-]1	mol25599	FC(F)(F)c1nc(-c2ccccc2)c(C(F)(F)F)[nH]1
6.6	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(Nc2[nH]nnc2-c2ccccc2)cc1	O=[N+]([O-])c1ccc([N-]c2[nH]nnc2-c2ccccc2)cc1,O=[N+]([O-])c1ccc(Nc2[n-]nnc2-c2ccccc2)cc1	mol25601	O=[N+]([O-])c1ccc(Nc2[nH]nnc2-c2ccccc2)cc1
1.7	AttenGpKa training set	0	-1	FC(F)(c1nnn[nH]1)C(F)(F)C(F)(F)c1nnn[nH]1	FC(F)(c1nnn[n-]1)C(F)(F)C(F)(F)c1nnn[nH]1	mol25608	FC(F)(c1nnn[nH]1)C(F)(F)C(F)(F)c1nnn[nH]1
-0.59	AttenGpKa training set	1	0	CC(C)(C)c1ccn(-c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)[nH+]1	CC(C)(C)c1ccn(-c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)n1	mol25610	CC(C)(C)c1ccn(-c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)n1
-7.47	AttenGpKa training set	4	3	c1ccc(-n2[nH+]n[nH+]c2-c2[nH+]n[nH+]n2-c2ccccc2)cc1,c1ccc(-n2[nH+][nH+]nc2-c2[nH+]n[nH+]n2-c2ccccc2)cc1,c1ccc(-n2[nH+]nnc2-c2[nH+][nH+][nH+]n2-c2ccccc2)cc1,c1ccc(-n2n[nH+][nH+]c2-c2[nH+][nH+]nn2-c2ccccc2)cc1,c1ccc(-n2n[nH+]nc2-c2[nH+][nH+][nH+]n2-c2ccccc2)cc1,c1ccc(-n2n[nH+][nH+]c2-c2n[nH+][nH+]n2-c2ccccc2)cc1,c1ccc(-n2[nH+][nH+]nc2-c2n[nH+][nH+]n2-c2ccccc2)cc1,c1ccc(-n2n[nH+][nH+]c2-c2[nH+]n[nH+]n2-c2ccccc2)cc1,c1ccc(-n2nn[nH+]c2-c2[nH+][nH+][nH+]n2-c2ccccc2)cc1	c1ccc(-n2[nH+]nnc2-c2[nH+]n[nH+]n2-c2ccccc2)cc1,c1ccc(-n2n[nH+]nc2-c2[nH+][nH+]nn2-c2ccccc2)cc1,c1ccc(-n2n[nH+]nc2-c2[nH+]n[nH+]n2-c2ccccc2)cc1,c1ccc(-n2n[nH+][nH+]c2-c2nn[nH+]n2-c2ccccc2)cc1,c1ccc(-n2nnnc2-c2[nH+][nH+][nH+]n2-c2ccccc2)cc1,c1ccc(-n2[nH+]nnc2-c2n[nH+][nH+]n2-c2ccccc2)cc1,c1ccc(-n2n[nH+]nc2-c2n[nH+][nH+]n2-c2ccccc2)cc1,c1ccc(-n2nn[nH+]c2-c2[nH+][nH+]nn2-c2ccccc2)cc1,c1ccc(-n2nn[nH+]c2-c2n[nH+][nH+]n2-c2ccccc2)cc1,c1ccc(-n2nn[nH+]c2-c2[nH+]n[nH+]n2-c2ccccc2)cc1	mol25611	c1ccc(-n2nnnc2-c2nnnn2-c2ccccc2)cc1
4.02	AttenGpKa training set	0	-1	Cc1ccc(C(=O)c2c(C)[nH+]n(-c3ccccc3)c2[O-])cc1,Cc1ccc(C(=O)c2c(C)nn(-c3ccccc3)c2O)cc1	Cc1ccc(C(=O)c2c(C)nn(-c3ccccc3)c2[O-])cc1	mol25612	Cc1ccc(C(=O)c2c(C)nn(-c3ccccc3)c2O)cc1
3.83	AttenGpKa training set	0	-1	Cc1nn(-c2ccccc2)c(O)c1C(=O)c1ccc(F)cc1,Cc1[nH+]n(-c2ccccc2)c([O-])c1C(=O)c1ccc(F)cc1	Cc1nn(-c2ccccc2)c([O-])c1C(=O)c1ccc(F)cc1	mol25616	Cc1nn(-c2ccccc2)c(O)c1C(=O)c1ccc(F)cc1
0.1	AttenGpKa training set	1	0	c1ccc(-c2cc(-c3ccccc3)n(-c3ccccc3)[nH+]2)cc1	c1ccc(-c2cc(-c3ccccc3)n(-c3ccccc3)n2)cc1	mol25617	c1ccc(-c2cc(-c3ccccc3)n(-c3ccccc3)n2)cc1
-5.14	AttenGpKa training set	1	0	Brc1c(-c2ccccc2)[nH+]oc1-c1ccccc1	Brc1c(-c2ccccc2)noc1-c1ccccc1	mol6720	Brc1c(-c2ccccc2)noc1-c1ccccc1
-5.61	AttenGpKa training set	2	1	Oc1ccc(Cl)cc1[C@H]1[NH2+]NC(=[SH+])N1c1ccccc1	Oc1ccc(Cl)cc1[C@H]1[NH2+]NC(=S)N1c1ccccc1,Oc1ccc(Cl)cc1[C@H]1NNC(=[SH+])N1c1ccccc1,[O-]c1ccc(Cl)cc1[C@H]1[NH2+]NC(=[SH+])N1c1ccccc1	mol25624	Oc1ccc(Cl)cc1C1NNC(=S)N1c1ccccc1
6.8	AttenGpKa training set	1	0	[OH+]=C(/C=C/c1ccccc1)O[C@H]1C[C@@H]2C[C@H]1C[C@@H]2c1cnc[nH]1,O=C(/C=C/c1ccccc1)O[C@H]1C[C@@H]2C[C@H]1C[C@@H]2c1c[nH+]c[nH]1	O=C(/C=C/c1ccccc1)O[C@H]1C[C@@H]2C[C@H]1C[C@@H]2c1cnc[nH]1	mol25628	O=C(/C=C/c1ccccc1)O[C@H]1C[C@@H]2C[C@H]1C[C@@H]2c1cnc[nH]1
6.29	AttenGpKa training set	1	0	c1ccc(-c2ccc([C@H](c3ccccc3)n3cc[nH+]c3)cc2)cc1	c1ccc(-c2ccc([C@H](c3ccccc3)n3ccnc3)cc2)cc1	mol25630	c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1
-0.34	AttenGpKa training set	1	0	Cc1c(I)c(O)n(-c2ccccc2)[n+]1C	[CH2-][n+]1c(C)c(I)c(O)n1-c1ccccc1,Cc1c(I)c([O-])n(-c2ccccc2)[n+]1C	mol25636	Cc1c(I)c(O)n(-c2ccccc2)[n+]1C
6.8	AttenGpKa training set	1	0	CCC[C@H]1C[C@H](c2cnc[nH]2)CC[C@@H]1OC(=[OH+])/C=C/c1ccccc1,CCC[C@H]1C[C@H](c2c[nH+]c[nH]2)CC[C@@H]1OC(=O)/C=C/c1ccccc1	CCC[C@H]1C[C@H](c2cnc[nH]2)CC[C@@H]1OC(=O)/C=C/c1ccccc1	mol25641	CCC[C@H]1CC(c2cnc[nH]2)CC[C@@H]1OC(=O)/C=C/c1ccccc1
3.27	AttenGpKa training set	1	0	Cn1c(-c2ccccc2)c(-c2ccccc2)[n+](O)c1-c1ccccc1	Cn1c(-c2ccccc2)c(-c2ccccc2)[n+]([O-])c1-c1ccccc1	mol25642	Cn1c(-c2ccccc2)c(-c2ccccc2)[n+](O)c1-c1ccccc1
5.99	AttenGpKa training set	1	0	Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1cc[nH+]c1	Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1	mol2587	Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1
-5.64	AttenGpKa training set	2	1	COc1cc([C@H]2[NH2+]NC(=[SH+])N2c2ccccc2)cc(OC)c1OC	COc1cc([C@H]2[NH2+]NC(=S)N2c2ccccc2)cc(OC)c1OC,COc1cc([C@H]2NNC(=[SH+])N2c2ccccc2)cc(OC)c1OC	mol25658	COc1cc(C2NNC(=S)N2c2ccccc2)cc(OC)c1OC
15.0	AttenGpKa training set	-1	-2	Cc1ncc(C[n+]2c([C@H]([O-])c3ccccc3)sc(CC[O-])c2C)c(O)n1,Cc1ncc(C[n+]2c([C-]([O-])c3ccccc3)sc(CCO)c2C)c(O)n1,Cc1ncc([CH-][n+]2c([C-](O)c3ccccc3)sc(CCO)c2C)c(O)n1,Cc1ncc(C[n+]2c([C-](O)c3ccccc3)sc(CCO)c2C)c([O-])n1,Cc1ncc(C[n+]2c([C-](O)c3ccccc3)sc(CC[O-])c2C)c(O)n1,Cc1ncc([CH-][n+]2c([C@H]([O-])c3ccccc3)sc(CCO)c2C)c(O)n1,Cc1ncc([CH-][n+]2c([C@H](O)c3ccccc3)sc(CC[O-])c2C)c(O)n1,Cc1ncc(C[n+]2c([C@H]([O-])c3ccccc3)sc(CCO)c2C)c([O-])n1,Cc1ncc(C[n+]2c([C@H](O)c3ccccc3)sc(CC[O-])c2C)c([O-])n1,Cc1ncc([CH-][n+]2c([C@H](O)c3ccccc3)sc(CCO)c2C)c([O-])n1	Cc1ncc([CH-][n+]2c([C-](O)c3ccccc3)sc(CCO)c2C)c([O-])n1,Cc1ncc([CH-][n+]2c([C@H]([O-])c3ccccc3)sc(CC[O-])c2C)c(O)n1,Cc1ncc(C[n+]2c([C-]([O-])c3ccccc3)sc(CCO)c2C)c([O-])n1,Cc1ncc([CH-][n+]2c([C-]([O-])c3ccccc3)sc(CCO)c2C)c(O)n1,Cc1ncc(C[n+]2c([C@H]([O-])c3ccccc3)sc(CC[O-])c2C)c([O-])n1,Cc1ncc(C[n+]2c([C-](O)c3ccccc3)sc(CC[O-])c2C)c([O-])n1,Cc1ncc([CH-][n+]2c([C@H]([O-])c3ccccc3)sc(CCO)c2C)c([O-])n1,Cc1ncc([CH-][n+]2c([C-](O)c3ccccc3)sc(CC[O-])c2C)c(O)n1,Cc1ncc([CH-][n+]2c([C@H](O)c3ccccc3)sc(CC[O-])c2C)c([O-])n1,Cc1ncc(C[n+]2c([C-]([O-])c3ccccc3)sc(CC[O-])c2C)c(O)n1	mol25662	Cc1ncc(C[n+]2c(C(O)c3ccccc3)sc(CCO)c2C)c(O)n1
7.66	AttenGpKa training set	1	0	Cn1cc[nH+]c1CCOC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,Cn1ccnc1CCOC(=[OH+])Cc1ccccc1Nc1c(Cl)cccc1Cl,Cn1ccnc1CCOC(=O)Cc1ccccc1[NH2+]c1c(Cl)cccc1Cl	Cn1ccnc1CCOC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl	mol25670	Cn1ccnc1CCOC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
2.33	AttenGpKa training set	1	0	c1cc[nH+]nc1	c1ccnnc1	mol4015	c1ccnnc1
1.3	AttenGpKa training set	1	0	c1cnc[nH+]c1	c1cncnc1	mol4053	c1cncnc1
-6.92	AttenGpKa training set	2	1	c1c[nH+]c[nH+]c1	c1cnc[nH+]c1	mol4053	c1cncnc1
0.625	AttenGpKa training set	1	0	c1c[nH+]ccn1	c1cnccn1	mol3970	c1cnccn1
-6.25	AttenGpKa training set	2	1	c1c[nH+]cc[nH+]1	c1c[nH+]ccn1	mol3970	c1cnccn1
0.0	AttenGpKa training set	1	0	c1nnc[nH+]n1	c1nncnn1	mol4292	c1nncnn1
13.0	AttenGpKa training set	1	0	C1=[NH+]CCCN1	C1=NCCCN1	mol4223	C1=NCCCN1
1.98	AttenGpKa training set	1	0	Cc1ccnc[nH+]1,Cc1cc[nH+]cn1	Cc1ccncn1	mol4214	Cc1ccncn1
2.92	AttenGpKa training set	1	0	Cc1cc[nH+]nc1,Cc1ccn[nH+]c1	Cc1ccnnc1	mol4042	Cc1ccnnc1
-5.25	AttenGpKa training set	2	1	Cc1c[nH+]cc[nH+]1	Cc1c[nH+]ccn1,Cc1cncc[nH+]1	mol3992	Cc1cnccn1
1.5	AttenGpKa training set	1	0	Cc1c[nH+]ccn1,Cc1cncc[nH+]1	Cc1cnccn1	mol3992	Cc1cnccn1
3.14	AttenGpKa training set	1	0	[NH3+]c1cnccn1,Nc1c[nH+]ccn1,Nc1cncc[nH+]1	Nc1cnccn1	mol3974	Nc1cnccn1
5.19	AttenGpKa training set	1	0	Nc1cccn[nH+]1,Nc1ccc[nH+]n1,[NH3+]c1cccnn1	Nc1cccnn1	mol4016	Nc1cccnn1
2.83	AttenGpKa training set	1	0	Nc1cnc[nH+]c1,[NH3+]c1cncnc1	Nc1cncnc1	mol4055	Nc1cncnc1
1.07	AttenGpKa training set	1	0	Oc1ccn[nH+]c1,[O-]c1cc[nH+][nH+]c1,Oc1cc[nH+]nc1	[O-]c1ccn[nH+]c1,Oc1ccnnc1,[O-]c1cc[nH+]nc1	mol1335	Oc1ccnnc1
8.68	AttenGpKa training set	0	-1	[O-]c1ccn[nH+]c1,Oc1ccnnc1,[O-]c1cc[nH+]nc1	[O-]c1ccnnc1	mol1335	Oc1ccnnc1
8.23	AttenGpKa training set	0	-1	Oc1cnccn1,[O-]c1c[nH+]ccn1	[O-]c1cnccn1	mol2143	Oc1cnccn1
-0.1	AttenGpKa training set	1	0	Oc1cncc[nH+]1,Oc1c[nH+]ccn1	Oc1cnccn1,[O-]c1c[nH+]ccn1	mol2143	Oc1cnccn1
2.24	AttenGpKa training set	1	0	Oc1nccc[nH+]1	Oc1ncccn1	mol4198	Oc1ncccn1
9.19	AttenGpKa training set	0	-1	Oc1ncccn1	[O-]c1ncccn1	mol4198	Oc1ncccn1
1.85	AttenGpKa training set	1	0	Oc1ccnc[nH+]1,Oc1cc[nH+]cn1	[O-]c1cc[nH+]cn1,Oc1ccncn1	mol2244	Oc1ccncn1
8.59	AttenGpKa training set	0	-1	[O-]c1cc[nH+]cn1,Oc1ccncn1	[O-]c1ccncn1	mol2244	Oc1ccncn1
1.87	AttenGpKa training set	1	0	[O-]c1c[nH+]c[nH+]c1,Oc1cnc[nH+]c1	[O-]c1cnc[nH+]c1,Oc1cncnc1	mol1353	Oc1cncnc1
6.78	AttenGpKa training set	0	-1	[O-]c1cnc[nH+]c1,Oc1cncnc1	[O-]c1cncnc1	mol1353	Oc1cncnc1
-1.8	AttenGpKa training set	1	0	Oc1ccc[nH+]n1,Oc1cccn[nH+]1	[O-]c1ccc[nH+]n1,Oc1cccnn1	mol2454	Oc1cccnn1
10.46	AttenGpKa training set	0	-1	[O-]c1ccc[nH+]n1,Oc1cccnn1	[O-]c1cccnn1	mol2454	Oc1cccnn1
4.1	AttenGpKa training set	1	0	[NH3+]c1nccnn1,Nc1ncc[nH+]n1,Nc1nccn[nH+]1,Nc1nncc[nH+]1	Nc1nccnn1	mol4256	Nc1nccnn1
2.7	AttenGpKa training set	1	0	Cc1cc(C)[nH+]cn1	Cc1cc(C)ncn1	mol4174	Cc1cc(C)ncn1
-4.6	AttenGpKa training set	2	1	Cc1c[nH+]c(C)c[nH+]1	Cc1c[nH+]c(C)cn1	mol3985	Cc1cnc(C)cn1
2.1	AttenGpKa training set	1	0	Cc1c[nH+]c(C)cn1	Cc1cnc(C)cn1	mol3985	Cc1cnc(C)cn1
3.99	AttenGpKa training set	1	0	Cc1ccc(C)[nH+]n1	Cc1ccc(C)nn1	mol4029	Cc1ccc(C)nn1
-4.57	AttenGpKa training set	2	1	Cc1c[nH+]cc(C)[nH+]1	Cc1cncc(C)[nH+]1,Cc1c[nH+]cc(C)n1	mol3986	Cc1cncc(C)n1
2.5	AttenGpKa training set	1	0	Cc1cncc(C)[nH+]1,Cc1c[nH+]cc(C)n1	Cc1cncc(C)n1	mol3986	Cc1cncc(C)n1
6.19	AttenGpKa training set	1	0	Cc1cc([NH3+])ncn1,Cc1cc(N)[nH+]cn1,Cc1cc(N)nc[nH+]1	Cc1cc(N)ncn1	mol4096	Cc1cc(N)ncn1
4.2	AttenGpKa training set	1	0	Cc1cc[nH+]c(N)n1,Cc1ccnc(N)[nH+]1,Cc1ccnc([NH3+])n1	Cc1ccnc(N)n1	mol1340	Cc1ccnc(N)n1
3.15	AttenGpKa training set	1	0	Cc1ncncc1[NH3+],Cc1[nH+]cncc1N,Cc1nc[nH+]cc1N	Cc1ncncc1N	mol4097	Cc1ncncc1N
3.39	AttenGpKa training set	1	0	C[NH2+]c1cnccn1,CNc1cncc[nH+]1,CNc1c[nH+]ccn1	CNc1cnccn1	mol3993	CNc1cnccn1
3.82	AttenGpKa training set	1	0	CNc1nccc[nH+]1,C[NH2+]c1ncccn1	CNc1ncccn1	mol1358	CNc1ncccn1
6.09	AttenGpKa training set	1	0	CNc1ccnc[nH+]1,CNc1cc[nH+]cn1,C[NH2+]c1ccncn1	CNc1ccncn1	mol4215	CNc1ccncn1
3.15	AttenGpKa training set	1	0	Cc1ccnc(O)[nH+]1,Cc1cc[nH+]c(O)n1	Cc1ccnc(O)n1	mol2147	Cc1ccnc(O)n1
9.8	AttenGpKa training set	0	-1	Cc1ccnc(O)n1	Cc1ccnc([O-])n1	mol2147	Cc1ccnc(O)n1
2.52	AttenGpKa training set	1	0	COc1cccn[nH+]1,COc1ccc[nH+]n1	COc1cccnn1	mol4039	COc1cccnn1
2.15	AttenGpKa training set	1	0	Cc1cc(O)[nH+]cn1,Cc1cc(O)nc[nH+]1	Cc1cc([O-])nc[nH+]1,Cc1cc(O)ncn1	mol1356	Cc1cc(O)ncn1
9.0	AttenGpKa training set	0	-1	Cc1cc([O-])nc[nH+]1,Cc1cc(O)ncn1	Cc1cc([O-])ncn1	mol1356	Cc1cc(O)ncn1
0.75	AttenGpKa training set	1	0	COc1cncc[nH+]1,COc1c[nH+]ccn1	COc1cnccn1	mol3991	COc1cnccn1
3.7	AttenGpKa training set	1	0	COc1cc[nH+]nc1,COc1ccn[nH+]c1	COc1ccnnc1	mol4040	COc1ccnnc1
1.0	AttenGpKa training set	1	0	COc1nccc[nH+]1	COc1ncccn1	mol4207	COc1ncccn1
2.5	AttenGpKa training set	1	0	COc1ccnc[nH+]1,COc1cc[nH+]cn1	COc1ccncn1	mol4208	COc1ccncn1
7.36	AttenGpKa training set	1	0	Nc1ccnc(N)[nH+]1,Nc1nccc([NH3+])n1,Nc1cc[nH+]c(N)n1,Nc1ccnc([NH3+])n1	Nc1ccnc(N)n1	mol4124	Nc1ccnc(N)n1
6.03	AttenGpKa training set	1	0	Nc1cncnc1[NH3+],Nc1c[nH+]cnc1N,Nc1cnc[nH+]c1N,Nc1ncncc1[NH3+]	Nc1cncnc1N	mol4126	Nc1cncnc1N
6.01	AttenGpKa training set	1	0	Nc1cc([NH3+])ncn1,Nc1cc(N)[nH+]cn1	Nc1cc(N)ncn1	mol4127	Nc1cc(N)ncn1
1.36	AttenGpKa training set	1	0	[NH3+]c1cc([O-])nc[nH+]1,[NH3+]c1cc(O)ncn1,Nc1cc(O)nc[nH+]1,Nc1cc(O)[nH+]cn1	Nc1cc([O-])nc[nH+]1,Nc1cc(O)ncn1,[NH3+]c1cc([O-])ncn1	mol4087	Nc1cc(O)ncn1
10.05	AttenGpKa training set	0	-1	Nc1cc([O-])nc[nH+]1,Nc1cc(O)ncn1,[NH3+]c1cc([O-])ncn1	Nc1cc([O-])ncn1	mol4087	Nc1cc(O)ncn1
3.95	AttenGpKa training set	1	0	[NH3+]c1nc([O-])cc[nH+]1,Nc1nccc(O)[nH+]1,[NH3+]c1nccc(O)n1,Nc1nc(O)cc[nH+]1	Nc1nccc(O)n1,[NH3+]c1nccc([O-])n1,Nc1nc([O-])cc[nH+]1	mol4085	Nc1nccc(O)n1
10.195	AttenGpKa training set	0	-1	Nc1nccc(O)n1,[NH3+]c1nccc([O-])n1,Nc1nc([O-])cc[nH+]1	Nc1nccc([O-])n1	mol4085	Nc1nccc(O)n1
1.74	AttenGpKa training set	1	0	C[n+]1cc([O-])cc[nH+]1,C[n+]1cc(O)ccn1	C[n+]1cc([O-])ccn1	mol12387	C[n+]1cc(O)ccn1
2.5	AttenGpKa training set	1	0	C[n+]1cccnc1O	C[n+]1cccnc1[O-],[CH2-][n+]1cccnc1O	mol25687	C[n+]1cccnc1O
1.8	AttenGpKa training set	1	0	C[n+]1ccc(O)nc1	C[n+]1ccc([O-])nc1	mol12390	C[n+]1ccc(O)nc1
1.84	AttenGpKa training set	1	0	C[n+]1c[nH+]ccc1[O-],C[n+]1cnccc1O	C[n+]1cnccc1[O-],[CH2-][n+]1cnccc1O	mol25688	C[n+]1cnccc1O
-0.04	AttenGpKa training set	1	0	C[n+]1cc[nH+]cc1[O-],C[n+]1ccncc1O	C[n+]1ccncc1[O-]	mol12389	C[n+]1ccncc1O
-2.1	AttenGpKa training set	1	0	C[n+]1[nH+]cccc1[O-],C[n+]1ncccc1O	C[n+]1ncccc1[O-],[CH2-][n+]1ncccc1O	mol25689	C[n+]1ncccc1O
1.02	AttenGpKa training set	1	0	C[n+]1ccc(O)cn1,C[n+]1ccc([O-])c[nH+]1	C[n+]1ccc([O-])cn1,[CH2-][n+]1ccc(O)cn1	mol25690	C[n+]1ccc(O)cn1
-0.75	AttenGpKa training set	1	0	Sc1cc[nH+]nc1,[S-]c1cc[nH+][nH+]c1,Sc1ccn[nH+]c1	[S-]c1ccn[nH+]c1,[S-]c1cc[nH+]nc1,Sc1ccnnc1	mol4038	Sc1ccnnc1
6.54	AttenGpKa training set	0	-1	[S-]c1ccn[nH+]c1,[S-]c1cc[nH+]nc1,Sc1ccnnc1	[S-]c1ccnnc1	mol4038	Sc1ccnnc1
-2.68	AttenGpKa training set	1	0	Sc1ccc[nH+]n1,Sc1cccn[nH+]1	Sc1cccnn1,[S-]c1ccc[nH+]n1	mol4037	Sc1cccnn1
8.3	AttenGpKa training set	0	-1	Sc1cccnn1,[S-]c1ccc[nH+]n1	[S-]c1cccnn1	mol4037	Sc1cccnn1
-0.73	AttenGpKa training set	1	0	Sc1cncc[nH+]1,Sc1c[nH+]ccn1	Sc1cnccn1,[S-]c1c[nH+]ccn1	mol3990	Sc1cnccn1
6.32	AttenGpKa training set	0	-1	Sc1cnccn1,[S-]c1c[nH+]ccn1	[S-]c1cnccn1	mol3990	Sc1cnccn1
1.35	AttenGpKa training set	1	0	Sc1nccc[nH+]1	Sc1ncccn1	mol4201	Sc1ncccn1
7.14	AttenGpKa training set	0	-1	Sc1ncccn1	[S-]c1ncccn1	mol4201	Sc1ncccn1
0.68	AttenGpKa training set	1	0	Sc1ccnc[nH+]1,Sc1cc[nH+]cn1	[S-]c1cc[nH+]cn1,Sc1ccncn1	mol4202	Sc1ccncn1
6.9	AttenGpKa training set	0	-1	[S-]c1cc[nH+]cn1,Sc1ccncn1	[S-]c1ccncn1	mol4202	Sc1ccncn1
9.38	AttenGpKa training set	0	-1	Oc1ccnc(O)n1,[O-]c1cc[nH+]c(O)n1	[O-]c1ccnc(O)n1,[O-]c1nccc(O)n1	mol4171	Oc1ccnc(O)n1
12.0	AttenGpKa training set	-1	-2	[O-]c1ccnc(O)n1,[O-]c1nccc(O)n1	[O-]c1ccnc([O-])n1	mol4171	Oc1ccnc(O)n1
13.2	AttenGpKa training set	-1	-2	[O-]c1ccnc(O)n1,[O-]c1nccc(O)n1	[O-]c1ccnc([O-])n1	mol4171	Oc1ccnc(O)n1
9.42	AttenGpKa training set	0	-1	Oc1ccnc(O)n1,[O-]c1cc[nH+]c(O)n1	[O-]c1ccnc(O)n1,[O-]c1nccc(O)n1	mol4171	Oc1ccnc(O)n1
-7.3	AttenGpKa training set	2	1	Oc1cc[nH+]c(O)[nH+]1	Oc1ccnc(O)[nH+]1,Oc1cc[nH+]c(O)n1	mol4171	Oc1ccnc(O)n1
1.99	AttenGpKa training set	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
7.48	AttenGpKa training set	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
11.61	AttenGpKa training set	-1	-2	[O-]c1ncncc1O,[O-]c1c[nH+]cnc1[O-],[O-]c1cncnc1O	[O-]c1cncnc1[O-]	mol4172	Oc1cncnc1O
5.4	AttenGpKa training set	0	-1	[O-]c1cc(O)[nH+]cn1,Oc1cc(O)ncn1	[O-]c1cc(O)ncn1	mol7377	Oc1cc(O)ncn1
6.5	AttenGpKa training set	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	AttenGpKa training set	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
-0.43	AttenGpKa training set	1	0	N#Cc1nccnc1[NH3+],N#Cc1[nH+]ccnc1N,N#Cc1ncc[nH+]c1N	N#Cc1nccnc1N	mol6774	N#Cc1nccnc1N
-1.48	AttenGpKa training set	1	0	N#Cc1cnc(N)[nH+]c1,N#Cc1cnc([NH3+])nc1	N#Cc1cnc(N)nc1	mol7024	N#Cc1cnc(N)nc1
2.49	AttenGpKa training set	1	0	N#Cc1cncnc1[NH3+],N#Cc1cnc[nH+]c1N,N#Cc1c[nH+]cnc1N	N#Cc1cncnc1N	mol7025	N#Cc1cncnc1N
-3.5	AttenGpKa training set	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
2.8	AttenGpKa training set	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
-0.5	AttenGpKa training set	1	0	NC(=O)c1cncc[nH+]1,NC(=O)c1c[nH+]ccn1	NC(=O)c1cnccn1	mol3979	NC(=O)c1cnccn1
0.5	AttenGpKa training set	1	0	NC(=O)c1cncc[nH+]1,NC(=O)c1c[nH+]ccn1	NC(=O)c1cnccn1	mol3979	NC(=O)c1cnccn1
4.03	AttenGpKa training set	1	0	CC[NH2+]c1ncccn1,CCNc1nccc[nH+]1	CCNc1ncccn1	mol1352	CCNc1ncccn1
3.24	AttenGpKa training set	1	0	CN(C)c1c[nH+]ccn1,CN(C)c1cncc[nH+]1,C[NH+](C)c1cnccn1	CN(C)c1cnccn1	mol3987	CN(C)c1cnccn1
6.85	AttenGpKa training set	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
3.93	AttenGpKa training set	1	0	CN(C)c1nccc[nH+]1,C[NH+](C)c1ncccn1	CN(C)c1ncccn1	mol4175	CN(C)c1ncccn1
6.32	AttenGpKa training set	1	0	CN(C)c1cc[nH+]cn1,C[NH+](C)c1ccncn1,CN(C)c1ccnc[nH+]1	CN(C)c1ccncn1	mol4176	CN(C)c1ccncn1
4.98	AttenGpKa training set	1	0	Cc1cc(C)[nH+]c(N)n1,Cc1cc(C)nc([NH3+])n1	Cc1cc(C)nc(N)n1	mol1850	Cc1cc(C)nc(N)n1
2.85	AttenGpKa training set	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
-1.13	AttenGpKa training set	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	AttenGpKa training set	0	-1	O=C(O)c1ncccn1,O=C([O-])c1nccc[nH+]1	O=C([O-])c1ncccn1	mol1344	O=C(O)c1ncccn1
2.1	AttenGpKa training set	1	0	COc1nc(C)cc[nH+]1,COc1nccc(C)[nH+]1	COc1nccc(C)n1	mol13620	COc1nccc(C)n1
3.65	AttenGpKa training set	1	0	COc1cc(C)nc[nH+]1,COc1cc(C)[nH+]cn1	COc1cc(C)ncn1	mol4211	COc1cc(C)ncn1
8.4	AttenGpKa training set	1	0	CNc1ncc[nH+]c1N,CNc1nccnc1[NH3+],C[NH2+]c1nccnc1N,CNc1[nH+]ccnc1N	CNc1nccnc1N	mol25698	CNc1nccnc1N
2.05	AttenGpKa training set	2	1	CNc1ncc[nH+]c1[NH3+],C[NH2+]c1[nH+]ccnc1N,CNc1[nH+]cc[nH+]c1N,C[NH2+]c1ncc[nH+]c1N,CNc1[nH+]ccnc1[NH3+],C[NH2+]c1nccnc1[NH3+]	CNc1ncc[nH+]c1N,CNc1nccnc1[NH3+],C[NH2+]c1nccnc1N,CNc1[nH+]ccnc1N	mol25698	CNc1nccnc1N
7.54	AttenGpKa training set	1	0	CNc1nc(N)cc[nH+]1,CNc1nccc(N)[nH+]1,C[NH2+]c1nccc(N)n1,CNc1nccc([NH3+])n1	CNc1nccc(N)n1	mol4098	CNc1nccc(N)n1
7.53	AttenGpKa training set	1	0	CNc1nc(N)cc[nH+]1,CNc1nccc(N)[nH+]1,C[NH2+]c1nccc(N)n1,CNc1nccc([NH3+])n1	CNc1nccc(N)n1	mol4098	CNc1nccc(N)n1
7.77	AttenGpKa training set	1	0	C[NH2+]c1ccnc(N)n1,CNc1cc[nH+]c(N)n1,CNc1ccnc(N)[nH+]1,CNc1ccnc([NH3+])n1	CNc1ccnc(N)n1	mol7094	CNc1ccnc(N)n1
6.3	AttenGpKa training set	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
7.665	AttenGpKa training set	1	0	Cc1cc([NH3+])nc(N)n1,Cc1cc(N)nc([NH3+])n1,Cc1cc(N)[nH+]c(N)n1,Cc1cc(N)nc(N)[nH+]1	Cc1cc(N)nc(N)n1	mol4147	Cc1cc(N)nc(N)n1
7.69	AttenGpKa training set	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
3.6	AttenGpKa training set	1	0	Cc1nc(C)nc([NH3+])n1,Cc1nc(N)nc(C)[nH+]1,Cc1nc(C)[nH+]c(N)n1	Cc1nc(C)nc(N)n1	mol4265	Cc1nc(C)nc(N)n1
3.94	AttenGpKa training set	1	0	Cc1nnc([NH3+])nc1C,Cc1nnc(N)[nH+]c1C,Cc1nc(N)n[nH+]c1C,Cc1n[nH+]c(N)nc1C	Cc1nnc(N)nc1C	mol7601	Cc1nnc(N)nc1C
0.72	AttenGpKa training set	1	0	O=[N+]([O-])c1cnc[nH+]c1	O=[N+]([O-])c1cncnc1	mol7510	O=[N+]([O-])c1cncnc1
3.11	AttenGpKa training set	1	0	Nc1[nH+]ccnc1CO,Nc1ncc[nH+]c1CO,Nc1nccnc1C[OH2+],[NH3+]c1nccnc1CO	Nc1nccnc1CO	mol25702	Nc1nccnc1CO
4.02	AttenGpKa training set	1	0	COc1cc([NH3+])ncn1,COc1cc(N)[nH+]cn1,COc1cc(N)nc[nH+]1	COc1cc(N)ncn1	mol4095	COc1cc(N)ncn1
3.93	AttenGpKa training set	1	0	C[NH2+]c1nccc(O)n1,CNc1nc(O)cc[nH+]1,C[NH2+]c1nc([O-])cc[nH+]1,CNc1nccc(O)[nH+]1	CNc1nc([O-])cc[nH+]1,C[NH2+]c1nccc([O-])n1,CNc1nccc(O)n1	mol2457	CNc1nccc(O)n1
9.82	AttenGpKa training set	0	-1	CNc1nc([O-])cc[nH+]1,C[NH2+]c1nccc([O-])n1,CNc1nccc(O)n1	CNc1nccc([O-])n1	mol2457	CNc1nccc(O)n1
0.98	AttenGpKa training set	1	0	C[n+]1cnc(N)cc1O,C[n+]1cnc([NH3+])cc1[O-],C[n+]1c[nH+]c(N)cc1[O-]	C[n+]1cnc(N)cc1[O-],[CH2-][n+]1cnc(N)cc1O,C[n+]1cnc([NH-])cc1O	mol25703	C[n+]1cnc(N)cc1O
1.7	AttenGpKa training set	1	0	C[NH2+]c1cc(O)ncn1,CNc1cc(O)[nH+]cn1,C[NH2+]c1cc([O-])nc[nH+]1,CNc1cc(O)nc[nH+]1	CNc1cc(O)ncn1,C[NH2+]c1cc([O-])ncn1,CNc1cc([O-])nc[nH+]1	mol4200	CNc1cc(O)ncn1
10.47	AttenGpKa training set	0	-1	CNc1cc(O)ncn1,C[NH2+]c1cc([O-])ncn1,CNc1cc([O-])nc[nH+]1	CNc1cc([O-])ncn1	mol4200	CNc1cc(O)ncn1
5.53	AttenGpKa training set	1	0	COc1cc[nH+]c(N)n1,COc1ccnc([NH3+])n1,COc1ccnc(N)[nH+]1	COc1ccnc(N)n1	mol7089	COc1ccnc(N)n1
6.72	AttenGpKa training set	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
2.56	AttenGpKa training set	2	1	Nc1nc(N)c([NH3+])c[nH+]1,Nc1c[nH+]c([NH3+])nc1N,Nc1ncc(N)c([NH3+])[nH+]1,Nc1ncc([NH3+])c(N)[nH+]1,Nc1cnc([NH3+])[nH+]c1N,Nc1[nH+]cc(N)c(N)[nH+]1,Nc1nc([NH3+])ncc1[NH3+],Nc1ncc([NH3+])c([NH3+])n1,Nc1nc([NH3+])c(N)c[nH+]1,Nc1cnc([NH3+])nc1[NH3+]	Nc1ncc([NH3+])c(N)n1,Nc1ncc(N)c(N)[nH+]1,Nc1ncc(N)c([NH3+])n1,Nc1cnc([NH3+])nc1N,Nc1nc(N)c(N)c[nH+]1	mol4227	Nc1ncc(N)c(N)n1
7.63	AttenGpKa training set	1	0	Nc1ncc([NH3+])c(N)n1,Nc1ncc(N)c(N)[nH+]1,Nc1ncc(N)c([NH3+])n1,Nc1cnc([NH3+])nc1N,Nc1nc(N)c(N)c[nH+]1	Nc1ncc(N)c(N)n1	mol4227	Nc1ncc(N)c(N)n1
1.47	AttenGpKa training set	1	0	Nc1ncnc(N)c1[NH3+],Nc1nc[nH+]c(N)c1N,Nc1ncnc([NH3+])c1N	Nc1ncnc(N)c1N	mol13671	Nc1ncnc(N)c1N
5.78	AttenGpKa training set	1	0	Nc1ncnc(N)c1[NH3+],Nc1nc[nH+]c(N)c1N,Nc1ncnc([NH3+])c1N	Nc1ncnc(N)c1N	mol13671	Nc1ncnc(N)c1N
4.6	AttenGpKa training set	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
2.1	AttenGpKa training set	1	0	Cc1cc([O-])[n+](C)c[nH+]1,Cc1cc(O)[n+](C)cn1	[CH2-][n+]1cnc(C)cc1O,Cc1cc([O-])[n+](C)cn1	mol25704	Cc1cc(O)[n+](C)cn1
2.2	AttenGpKa training set	1	0	Cc1ccnc(S)[nH+]1,Cc1cc[nH+]c(S)n1	Cc1ccnc(S)n1	mol4204	Cc1ccnc(S)n1
8.0	AttenGpKa training set	0	-1	Cc1ccnc(S)n1	Cc1ccnc([S-])n1	mol4204	Cc1ccnc(S)n1
3.26	AttenGpKa training set	1	0	CSc1ccn[nH+]c1,CSc1cc[nH+]nc1	CSc1ccnnc1	mol4045	CSc1ccnnc1
1.8	AttenGpKa training set	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	AttenGpKa training set	0	-1	Cc1cc(S)ncn1,Cc1cc([S-])nc[nH+]1	Cc1cc([S-])ncn1	mol4205	Cc1cc(S)ncn1
2.26	AttenGpKa training set	1	0	CSc1ccc[nH+]n1,CSc1cccn[nH+]1	CSc1cccnn1	mol4044	CSc1cccnn1
-0.315	AttenGpKa training set	1	0	C[n+]1cc[nH+]cc1[S-],C[n+]1ccncc1S	C[n+]1ccncc1[S-],[CH2-][n+]1ccncc1S	mol25705	C[n+]1ccncc1S
0.55	AttenGpKa training set	1	0	CSc1c[nH+]ccn1,CSc1cncc[nH+]1	CSc1cnccn1	mol3994	CSc1cnccn1
0.59	AttenGpKa training set	1	0	CSc1nccc[nH+]1	CSc1ncccn1	mol4219	CSc1ncccn1
2.41	AttenGpKa training set	1	0	CSc1ccnc[nH+]1,CSc1cc[nH+]cn1	CSc1ccncn1	mol4220	CSc1ccncn1
1.2	AttenGpKa training set	1	0	Cc1cc(O)nc(O)[nH+]1,Cc1cc(O)[nH+]c(O)n1	Cc1cc([O-])nc(O)[nH+]1,Cc1cc(O)nc(O)n1	mol4173	Cc1cc(O)nc(O)n1
9.73	AttenGpKa training set	0	-1	Cc1cc([O-])nc(O)[nH+]1,Cc1cc(O)nc(O)n1	Cc1cc([O-])nc(O)n1,Cc1cc(O)nc([O-])n1	mol4173	Cc1cc(O)nc(O)n1
14.07	AttenGpKa training set	-1	-2	Cc1cc([O-])nc(O)n1,Cc1cc(O)nc([O-])n1	Cc1cc([O-])nc([O-])n1	mol4173	Cc1cc(O)nc(O)n1
1.75	AttenGpKa training set	1	0	COc1cnc[nH+]c1O,COc1c[nH+]cnc1O	COc1cncnc1O,COc1c[nH+]cnc1[O-]	mol1354	COc1cncnc1O
8.6	AttenGpKa training set	0	-1	COc1cncnc1O,COc1c[nH+]cnc1[O-]	COc1cncnc1[O-]	mol1354	COc1cncnc1O
3.33	AttenGpKa training set	1	0	Nc1cc(O)nc([NH3+])n1,Nc1cc(O)nc(N)[nH+]1,[NH3+]c1cc([O-])nc([NH3+])n1,Nc1nc([O-])cc([NH3+])[nH+]1,Nc1cc(O)[nH+]c(N)n1,Nc1nc([NH3+])cc(O)n1,Nc1cc([O-])nc([NH3+])[nH+]1	Nc1cc([O-])nc(N)[nH+]1,Nc1cc(O)nc(N)n1,Nc1nc([NH3+])cc([O-])n1,Nc1cc([O-])nc([NH3+])n1	mol4140	Nc1cc(O)nc(N)n1
10.78	AttenGpKa training set	0	-1	Nc1cc([O-])nc(N)[nH+]1,Nc1cc(O)nc(N)n1,Nc1nc([NH3+])cc([O-])n1,Nc1cc([O-])nc([NH3+])n1	Nc1cc([O-])nc(N)n1	mol4140	Nc1cc(O)nc(N)n1
3.1	AttenGpKa training set	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	AttenGpKa training set	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
4.37	AttenGpKa training set	1	0	Nc1cnc(O)nc1[NH3+],Nc1c[nH+]c(O)nc1N,[NH3+]c1cnc([O-])nc1[NH3+],Nc1cnc(O)[nH+]c1N,Nc1nc(O)ncc1[NH3+]	Nc1nc([O-])ncc1[NH3+],Nc1cnc([O-])nc1[NH3+],Nc1cnc(O)nc1N	mol4141	Nc1cnc(O)nc1N
11.45	AttenGpKa training set	0	-1	Nc1nc([O-])ncc1[NH3+],Nc1cnc([O-])nc1[NH3+],Nc1cnc(O)nc1N	Nc1cnc([O-])nc1N	mol4141	Nc1cnc(O)nc1N
1.34	AttenGpKa training set	1	0	Nc1[nH+]cnc([O-])c1[NH3+],Nc1[nH+]cnc(O)c1N,Nc1c([NH3+])ncnc1O,Nc1c([O-])nc[nH+]c1[NH3+],Nc1ncnc(O)c1[NH3+],[NH3+]c1ncnc([O-])c1[NH3+],Nc1nc[nH+]c(O)c1N	Nc1ncnc(O)c1N,Nc1[nH+]cnc([O-])c1N,Nc1c([NH3+])ncnc1[O-],Nc1ncnc([O-])c1[NH3+]	mol4142	Nc1ncnc(O)c1N
3.585	AttenGpKa training set	1	0	Nc1[nH+]cnc([O-])c1[NH3+],Nc1[nH+]cnc(O)c1N,Nc1c([NH3+])ncnc1O,Nc1c([O-])nc[nH+]c1[NH3+],Nc1ncnc(O)c1[NH3+],[NH3+]c1ncnc([O-])c1[NH3+],Nc1nc[nH+]c(O)c1N	Nc1ncnc(O)c1N,Nc1[nH+]cnc([O-])c1N,Nc1c([NH3+])ncnc1[O-],Nc1ncnc([O-])c1[NH3+]	mol4142	Nc1ncnc(O)c1N
9.88	AttenGpKa training set	0	-1	Nc1ncnc(O)c1N,Nc1[nH+]cnc([O-])c1N,Nc1c([NH3+])ncnc1[O-],Nc1ncnc([O-])c1[NH3+]	Nc1ncnc([O-])c1N	mol4142	Nc1ncnc(O)c1N
5.16	AttenGpKa training set	1	0	Nc1nc(N)nc([NH3+])n1,Nc1nc(N)[nH+]c(N)n1	Nc1nc(N)nc(N)n1	mol4276	Nc1nc(N)nc(N)n1
4.2	AttenGpKa training set	1	0	C[n+]1c([O-])cc[nH+]c1N,C[n+]1c([O-])ccnc1[NH3+],C[n+]1c(O)ccnc1N	C[n+]1c([O-])ccnc1N,[CH2-][n+]1c(O)ccnc1N,C[n+]1c(O)ccnc1[NH-]	mol25710	C[n+]1c(O)ccnc1N
9.25	AttenGpKa training set	0	-1	Nc1cc([S-])nc[nH+]1,Nc1cc(S)ncn1,[NH3+]c1cc([S-])ncn1	Nc1cc([S-])ncn1	mol7086	Nc1cc(S)ncn1
-0.24	AttenGpKa training set	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
10.58	AttenGpKa training set	0	-1	[NH3+]c1ccnc([S-])n1,Nc1ccnc(S)n1	Nc1ccnc([S-])n1	mol4093	Nc1ccnc(S)n1
3.29	AttenGpKa training set	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
8.03	AttenGpKa training set	0	-1	Nc1nccc(S)n1,Nc1nc([S-])cc[nH+]1,[NH3+]c1nccc([S-])n1	Nc1nccc([S-])n1	mol7085	Nc1nccc(S)n1
2.86	AttenGpKa training set	1	0	Nc1nc(S)cc[nH+]1,Nc1nccc(S)[nH+]1,[NH3+]c1nc([S-])cc[nH+]1,[NH3+]c1nccc(S)n1	Nc1nccc(S)n1,Nc1nc([S-])cc[nH+]1,[NH3+]c1nccc([S-])n1	mol7085	Nc1nccc(S)n1
2.92	AttenGpKa training set	1	0	NC1=NC(=S)CC=[NH+]1,NC1=NC(=[SH+])CC=N1,NC1=[NH+]C(=S)CC=N1	[NH-]C1=NC(=[SH+])CC=N1,NC1=NC(=S)CC=N1	mol25712	NC1=NC(=S)CC=N1
-0.83	AttenGpKa training set	1	0	C[n+]1ccc([S-])c[nH+]1,C[n+]1ccc(S)cn1	C[n+]1ccc([S-])cn1,[CH2-][n+]1ccc(S)cn1	mol25713	C[n+]1ccc(S)cn1
-2.95	AttenGpKa training set	1	0	C[n+]1ncccc1S,C[n+]1[nH+]cccc1[S-]	[CH2-][n+]1ncccc1S,C[n+]1ncccc1[S-]	mol25714	C[n+]1ncccc1S
1.16	AttenGpKa training set	1	0	C[n+]1ccc(S)nc1	C[n+]1ccc([S-])nc1,[CH2-][n+]1ccc(S)nc1	mol25715	C[n+]1ccc(S)nc1
0.56	AttenGpKa training set	1	0	C[n+]1c[nH+]ccc1[S-],C[n+]1cnccc1S	C[n+]1cnccc1[S-],[CH2-][n+]1cnccc1S	mol25716	C[n+]1cnccc1S
1.66	AttenGpKa training set	1	0	C[n+]1cccnc1S	[CH2-][n+]1cccnc1S,C[n+]1cccnc1[S-]	mol25717	C[n+]1cccnc1S
-2.0	AttenGpKa training set	2	1	Nc1nc(O)[nH+]c(N)[nH+]1,Nc1nc(O)nc([NH3+])[nH+]1,Nc1nc([NH3+])[nH+]c(O)n1,[NH3+]c1nc([O-])nc([NH3+])[nH+]1,Nc1nc(N)[nH+]c(O)[nH+]1,[NH3+]c1nc([NH3+])nc(O)n1,Nc1nc([NH3+])nc(O)[nH+]1	[NH3+]c1nc([NH3+])nc([O-])n1,Nc1nc(N)[nH+]c(O)n1,Nc1nc([NH3+])nc(O)n1,Nc1nc(O)nc(N)[nH+]1,Nc1nc([O-])nc([NH3+])[nH+]1	mol7623	Nc1nc(N)nc(O)n1
4.44	AttenGpKa training set	1	0	[NH3+]c1nc([NH3+])nc([O-])n1,Nc1nc(N)[nH+]c(O)n1,Nc1nc([NH3+])nc(O)n1,Nc1nc(O)nc(N)[nH+]1,Nc1nc([O-])nc([NH3+])[nH+]1	Nc1nc([O-])nc(N)[nH+]1,Nc1nc(N)nc(O)n1,Nc1nc([NH3+])nc([O-])n1	mol7623	Nc1nc(N)nc(O)n1
9.54	AttenGpKa training set	0	-1	Nc1nc([O-])nc(N)[nH+]1,Nc1nc(N)nc(O)n1,Nc1nc([NH3+])nc([O-])n1	Nc1nc(N)nc([O-])n1	mol7623	Nc1nc(N)nc(O)n1
4.33	AttenGpKa training set	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	AttenGpKa training set	-1	-2	[O-]c1cc(S)ncn1,Oc1cc([S-])ncn1	[O-]c1cc([S-])ncn1	mol7467	Oc1cc(S)ncn1
8.11	AttenGpKa training set	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	AttenGpKa training set	-1	-2	O=c1[nH]cc([O-])c(=O)[nH]1,O=c1[n-]cc(O)c(=O)[nH]1,O=c1[n-]c(=O)c(O)c[nH]1	O=c1[n-]cc(O)c(=O)[n-]1,O=c1[n-]c(=O)c([O-])c[nH]1,O=c1[n-]cc([O-])c(=O)[nH]1	mol9146	O=c1[nH]cc(O)c(=O)[nH]1
11.24	AttenGpKa training set	-1	-2	O=c1[nH]cc([O-])c(=O)[nH]1,O=c1[n-]cc(O)c(=O)[nH]1,O=c1[n-]c(=O)c(O)c[nH]1	O=c1[n-]cc(O)c(=O)[n-]1,O=c1[n-]c(=O)c([O-])c[nH]1,O=c1[n-]cc([O-])c(=O)[nH]1	mol9146	O=c1[nH]cc(O)c(=O)[nH]1
3.9	AttenGpKa training set	0	-1	O=c1cc(O)[nH]c(=O)[nH]1	O=c1cc(O)[n-]c(=O)[nH]1,O=c1cc(O)[nH]c(=O)[n-]1,O=c1cc([O-])[nH]c(=O)[nH]1	mol9147	O=c1cc(O)[nH]c(=O)[nH]1
12.5	AttenGpKa training set	-1	-2	O=c1cc(O)[n-]c(=O)[nH]1,O=c1cc(O)[nH]c(=O)[n-]1,O=c1cc([O-])[nH]c(=O)[nH]1	O=c1cc([O-])[nH]c(=O)[n-]1,O=c1cc(O)[n-]c(=O)[n-]1,O=c1cc([O-])[n-]c(=O)[nH]1	mol9147	O=c1cc(O)[nH]c(=O)[nH]1
4.98	AttenGpKa training set	0	-1	O=c1cc(O)[nH]c(=O)[nH]1	O=c1cc(O)[n-]c(=O)[nH]1,O=c1cc(O)[nH]c(=O)[n-]1,O=c1cc([O-])[nH]c(=O)[nH]1	mol9147	O=c1cc(O)[nH]c(=O)[nH]1
1.8	AttenGpKa training set	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	AttenGpKa training set	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	AttenGpKa training set	-1	-2	[NH3+]c1nc([O-])nc([O-])n1,Nc1nc([O-])nc(O)n1	Nc1nc([O-])nc([O-])n1	mol7608	Nc1nc(O)nc(O)n1
2.1	AttenGpKa training set	1	0	[NH3+]c1cc(Cl)ncn1,Nc1cc(Cl)[nH+]cn1,Nc1cc(Cl)nc[nH+]1	Nc1cc(Cl)ncn1	mol4063	Nc1cc(Cl)ncn1
6.7	AttenGpKa training set	0	-1	Oc1nc(O)nc(O)n1,[O-]c1nc(O)[nH+]c(O)n1	[O-]c1nc(O)nc(O)n1	mol2530	Oc1nc(O)nc(O)n1
10.6	AttenGpKa training set	-1	-2	[O-]c1nc(O)nc(O)n1	[O-]c1nc([O-])nc(O)n1	mol2530	Oc1nc(O)nc(O)n1
14.0	AttenGpKa training set	-2	-3	[O-]c1nc([O-])nc(O)n1	[O-]c1nc([O-])nc([O-])n1	mol2530	Oc1nc(O)nc(O)n1
10.1	AttenGpKa training set	-1	-2	[O-]c1nc(O)nc(O)n1	[O-]c1nc([O-])nc(O)n1	mol2530	Oc1nc(O)nc(O)n1
7.43	AttenGpKa training set	0	-1	O=c1cc(Cl)[nH]cn1	O=c1cc(Cl)[n-]cn1	mol9260	O=c1cc(Cl)[nH]cn1
3.75	AttenGpKa training set	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
2.76	AttenGpKa training set	1	0	CNC(=O)c1ccnc[nH+]1,CNC(=[OH+])c1ccncn1,CNC(=O)c1cc[nH+]cn1	CNC(=O)c1ccncn1	mol25718	CNC(=O)c1ccncn1
6.13	AttenGpKa training set	1	0	Cc1nc(N(C)C)cc[nH+]1,Cc1nccc(N(C)C)[nH+]1,Cc1nccc([NH+](C)C)n1	Cc1nccc(N(C)C)n1	mol7408	Cc1nccc(N(C)C)n1
4.27	AttenGpKa training set	1	0	Cc1cc(N(C)C)nc[nH+]1,Cc1cc([NH+](C)C)ncn1,Cc1cc(N(C)C)[nH+]cn1	Cc1cc(N(C)C)ncn1	mol25719	Cc1cc(N(C)C)ncn1
5.25	AttenGpKa training set	1	0	CNc1nc(C)cc(C)[nH+]1,C[NH2+]c1nc(C)cc(C)n1	CNc1nc(C)cc(C)n1	mol1350	CNc1nc(C)cc(C)n1
4.31	AttenGpKa training set	1	0	CCc1cnc([NH2+]C)nc1,CCc1cnc(NC)[nH+]c1	CCc1cnc(NC)nc1	mol2146	CCc1cnc(NC)nc1
8.53	AttenGpKa training set	1	0	Cc1cc(C)nc(C[NH3+])n1,Cc1cc(C)[nH+]c(CN)n1	Cc1cc(C)nc(CN)n1	mol25722	Cc1cc(C)nc(CN)n1
4.05	AttenGpKa training set	1	0	CC(C)Nc1nccc[nH+]1,CC(C)[NH2+]c1ncccn1	CC(C)Nc1ncccn1	mol7479	CC(C)Nc1ncccn1
3.13	AttenGpKa training set	0	-1	Cc1cnc(C(=O)[O-])c[nH+]1,Cc1c[nH+]c(C(=O)[O-])cn1,Cc1cnc(C(=O)O)cn1	Cc1cnc(C(=O)[O-])cn1	mol9671	Cc1cnc(C(=O)O)cn1
2.06	AttenGpKa training set	0	-1	Cc1cnc(C(=O)[O-])c[nH+]1,Cc1c[nH+]c(C(=O)[O-])cn1,Cc1cnc(C(=O)O)cn1	Cc1cnc(C(=O)[O-])cn1	mol9671	Cc1cnc(C(=O)O)cn1
-0.68	AttenGpKa training set	1	0	COC(=O)c1nccc[nH+]1	COC(=O)c1ncccn1	mol4209	COC(=O)c1ncccn1
4.45	AttenGpKa training set	1	0	[NH3+]c1ncncc1NC=O,Nc1nc[nH+]cc1NC=O,Nc1[nH+]cncc1NC=O	Nc1ncncc1NC=O	mol7063	Nc1ncncc1NC=O
1.57	AttenGpKa training set	1	0	Nc1nc([NH3+])cnc1C=O,Nc1cnc(C=O)c([NH3+])n1,Nc1cnc(C=O)c(N)[nH+]1,Nc1c[nH+]c(C=O)c(N)n1	Nc1cnc(C=O)c(N)n1	mol6778	Nc1cnc(C=O)c(N)n1
7.96	AttenGpKa training set	1	0	CN(C)c1ccnc(N)[nH+]1,C[NH+](C)c1ccnc(N)n1,CN(C)c1ccnc([NH3+])n1,CN(C)c1cc[nH+]c(N)n1	CN(C)c1ccnc(N)n1	mol4081	CN(C)c1ccnc(N)n1
7.64	AttenGpKa training set	1	0	C[NH+](C)c1nccc(N)n1,CN(C)c1nccc(N)[nH+]1,CN(C)c1nccc([NH3+])n1,CN(C)c1nc(N)cc[nH+]1	CN(C)c1nccc(N)n1	mol7041	CN(C)c1nccc(N)n1
6.335	AttenGpKa training set	2	1	Cc1ncc(C[NH3+])c(N)[nH+]1,Cc1nc(N)c(C[NH3+])c[nH+]1,Cc1[nH+]cc(CN)c(N)[nH+]1,Cc1nc([NH3+])c(CN)c[nH+]1,Cc1ncc(CN)c([NH3+])[nH+]1,Cc1ncc(C[NH3+])c([NH3+])n1	Cc1ncc(CN)c(N)[nH+]1,Cc1ncc(C[NH3+])c(N)n1,Cc1nc(N)c(CN)c[nH+]1,Cc1ncc(CN)c([NH3+])n1	mol4056	Cc1ncc(CN)c(N)n1
8.555	AttenGpKa training set	1	0	Cc1ncc(CN)c(N)[nH+]1,Cc1ncc(C[NH3+])c(N)n1,Cc1nc(N)c(CN)c[nH+]1,Cc1ncc(CN)c([NH3+])n1	Cc1ncc(CN)c(N)n1	mol4056	Cc1ncc(CN)c(N)n1
5.05	AttenGpKa training set	2	1	Cc1ncc(C[NH3+])c(N)[nH+]1,Cc1nc(N)c(C[NH3+])c[nH+]1,Cc1[nH+]cc(CN)c(N)[nH+]1,Cc1nc([NH3+])c(CN)c[nH+]1,Cc1ncc(CN)c([NH3+])[nH+]1,Cc1ncc(C[NH3+])c([NH3+])n1	Cc1ncc(CN)c(N)[nH+]1,Cc1ncc(C[NH3+])c(N)n1,Cc1nc(N)c(CN)c[nH+]1,Cc1ncc(CN)c([NH3+])n1	mol4056	Cc1ncc(CN)c(N)n1
6.12	AttenGpKa training set	1	0	C[NH2+]c1c(C)ncnc1N,CNc1c(N)nc[nH+]c1C,CNc1c(C)ncnc1[NH3+],CNc1c(C)nc[nH+]c1N	CNc1c(C)ncnc1N	mol7096	CNc1c(C)ncnc1N
7.45	AttenGpKa training set	1	0	CNc1nc(C)[nH+]cc1N,CNc1[nH+]c(C)ncc1N,C[NH2+]c1nc(C)ncc1N,CNc1nc(C)ncc1[NH3+]	CNc1nc(C)ncc1N	mol7097	CNc1nc(C)ncc1N
6.82	AttenGpKa training set	1	0	CNc1nc[nH+]c(C)c1N,CNc1ncnc(C)c1[NH3+],CNc1[nH+]cnc(C)c1N,C[NH2+]c1ncnc(C)c1N	CNc1ncnc(C)c1N	mol7098	CNc1ncnc(C)c1N
8.07	AttenGpKa training set	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
6.39	AttenGpKa training set	1	0	CNc1cc(NC)[nH+]cn1,CNc1cc([NH2+]C)ncn1	CNc1cc(NC)ncn1	mol4108	CNc1cc(NC)ncn1
1.49	AttenGpKa training set	1	0	Cc1ncc([N+](=O)[O-])c[nH+]1	Cc1ncc([N+](=O)[O-])cn1	mol7505	Cc1ncc([N+](=O)[O-])cn1
3.7	AttenGpKa training set	0	-1	Nc1[nH+]ccnc1C(=O)[O-],[NH3+]c1nccnc1C(=O)[O-],Nc1ncc[nH+]c1C(=O)[O-],Nc1nccnc1C(=O)O	Nc1nccnc1C(=O)[O-]	mol3975	Nc1nccnc1C(=O)O
-1.34	AttenGpKa training set	1	0	Nc1nc(O)c[nH+]c1C=O,[NH3+]c1nc([O-])c[nH+]c1C=O,Nc1[nH+]c(O)cnc1C=O,[NH3+]c1nc(O)cnc1C=O	Nc1nc(O)cnc1C=O,Nc1nc([O-])c[nH+]c1C=O,[NH3+]c1nc([O-])cnc1C=O	mol6776	Nc1nc(O)cnc1C=O
6.61	AttenGpKa training set	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
5.74	AttenGpKa training set	1	0	CNc1nccc(OC)[nH+]1,C[NH2+]c1nccc(OC)n1,CNc1nc(OC)cc[nH+]1	CNc1nccc(OC)n1	mol1357	CNc1nccc(OC)n1
1.22	AttenGpKa training set	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
10.42	AttenGpKa training set	0	-1	CN(C)c1cc([O-])nc[nH+]1,CN(C)c1cc(O)ncn1,C[NH+](C)c1cc([O-])ncn1	CN(C)c1cc([O-])ncn1	mol1348	CN(C)c1cc(O)ncn1
4.23	AttenGpKa training set	1	0	CNc1cc(OC)nc[nH+]1,C[NH2+]c1cc(OC)ncn1,CNc1cc(OC)[nH+]cn1	CNc1cc(OC)ncn1	mol4212	CNc1cc(OC)ncn1
5.71	AttenGpKa training set	1	0	COc1cc(C)nc(N)[nH+]1,COc1cc(C)[nH+]c(N)n1,COc1cc(C)nc([NH3+])n1	COc1cc(C)nc(N)n1	mol25728	COc1cc(C)nc(N)n1
9.89	AttenGpKa training set	0	-1	CN(C)c1nccc(O)n1,CN(C)c1nc([O-])cc[nH+]1,C[NH+](C)c1nccc([O-])n1	CN(C)c1nccc([O-])n1	mol7403	CN(C)c1nccc(O)n1
3.68	AttenGpKa training set	1	0	C[NH+](C)c1nccc(O)n1,CN(C)c1nccc(O)[nH+]1,C[NH+](C)c1nc([O-])cc[nH+]1,CN(C)c1nc(O)cc[nH+]1	CN(C)c1nccc(O)n1,CN(C)c1nc([O-])cc[nH+]1,C[NH+](C)c1nccc([O-])n1	mol7403	CN(C)c1nccc(O)n1
5.93	AttenGpKa training set	1	0	CNc1ncnc([NH3+])c1N,CNc1[nH+]cnc(N)c1N,C[NH2+]c1ncnc(N)c1N,CNc1ncnc(N)c1[NH3+],CNc1nc[nH+]c(N)c1N	CNc1ncnc(N)c1N	mol4148	CNc1ncnc(N)c1N
4.0	AttenGpKa training set	1	0	Cc1cc(C)[n+](C)c(O)n1	Cc1cc(C)[n+](C)c([O-])n1,[CH2-][n+]1c(C)cc(C)nc1O	mol25731	Cc1cc(C)[n+](C)c(O)n1
0.3	AttenGpKa training set	1	0	[NH3+]c1ncc([N+](=O)[O-])cn1,Nc1ncc([N+](=O)[O-])c[nH+]1	Nc1ncc([N+](=O)[O-])cn1	mol4101	Nc1ncc([N+](=O)[O-])cn1
1.95	AttenGpKa training set	1	0	CSc1nc(C)cc[nH+]1,CSc1nccc(C)[nH+]1	CSc1nccc(C)n1	mol4216	CSc1nccc(C)n1
3.25	AttenGpKa training set	1	0	CSc1cc(C)[nH+]cn1,CSc1cc(C)nc[nH+]1	CSc1cc(C)ncn1	mol4217	CSc1cc(C)ncn1
0.7	AttenGpKa training set	1	0	CCSc1nccc[nH+]1	CCSc1ncccn1	mol7451	CCSc1ncccn1
2.6	AttenGpKa training set	1	0	CCSc1ccnc[nH+]1,CCSc1cc[nH+]cn1	CCSc1ccncn1	mol7452	CCSc1ccncn1
1.61	AttenGpKa training set	1	0	COc1ccc(OC)[nH+]n1	COc1ccc(OC)nn1	mol4026	COc1ccc(OC)nn1
1.6	AttenGpKa training set	1	0	COc1nc(O)cc(C)[nH+]1,COc1nc(C)cc(O)[nH+]1	COc1nc([O-])cc(C)[nH+]1,COc1nc(C)cc(O)n1	mol1355	COc1nc(C)cc(O)n1
8.4	AttenGpKa training set	0	-1	COc1nc([O-])cc(C)[nH+]1,COc1nc(C)cc(O)n1	COc1nc(C)cc([O-])n1	mol1355	COc1nc(C)cc(O)n1
3.22	AttenGpKa training set	1	0	C[NH2+]c1nc(N)cc(O)n1,CNc1nc(O)cc(N)[nH+]1,CNc1nc([O-])cc([NH3+])[nH+]1,C[NH2+]c1nc([O-])cc(N)[nH+]1,CNc1nc(N)cc(O)[nH+]1,C[NH2+]c1nc([NH3+])cc([O-])n1,CNc1nc([NH3+])cc(O)n1	CNc1nc([NH3+])cc([O-])n1,CNc1nc([O-])cc(N)[nH+]1,C[NH2+]c1nc(N)cc([O-])n1,CNc1nc(N)cc(O)n1	mol4090	CNc1nc(N)cc(O)n1
11.03	AttenGpKa training set	0	-1	CNc1nc([NH3+])cc([O-])n1,CNc1nc([O-])cc(N)[nH+]1,C[NH2+]c1nc(N)cc([O-])n1,CNc1nc(N)cc(O)n1	CNc1nc(N)cc([O-])n1	mol4090	CNc1nc(N)cc(O)n1
3.61	AttenGpKa training set	1	0	Cc1c(O)nc(N)[nH+]c1N,Cc1c([NH3+])nc(N)nc1O,Cc1c([O-])nc([NH3+])[nH+]c1N,Cc1c([O-])nc(N)[nH+]c1[NH3+],Cc1c([NH3+])nc([NH3+])nc1[O-],Cc1c(N)nc(N)[nH+]c1O,Cc1c(N)nc([NH3+])nc1O	Cc1c([NH3+])nc(N)nc1[O-],Cc1c([O-])nc(N)[nH+]c1N,Cc1c(N)nc([NH3+])nc1[O-],Cc1c(N)nc(N)nc1O	mol4144	Cc1c(N)nc(N)nc1O
11.07	AttenGpKa training set	0	-1	Cc1c([NH3+])nc(N)nc1[O-],Cc1c([O-])nc(N)[nH+]c1N,Cc1c(N)nc([NH3+])nc1[O-],Cc1c(N)nc(N)nc1O	Cc1c(N)nc(N)nc1[O-]	mol4144	Cc1c(N)nc(N)nc1O
7.23	AttenGpKa training set	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
3.6	AttenGpKa training set	2	1	Cn1c[nH+]c(=O)c([NH3+])c1N,Cn1c[nH+]c(=O)c(N)c1[NH3+],Cn1cnc(=O)c([NH3+])c1[NH3+]	Cn1c[nH+]c(=O)c(N)c1N,Cn1cnc(=O)c([NH3+])c1N,Cn1cnc(=O)c(N)c1[NH3+]	mol7282	Cn1cnc(=O)c(N)c1N
5.48	AttenGpKa training set	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
5.1	AttenGpKa training set	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
1.0	AttenGpKa training set	1	0	CNc1cc([O-])[n+](C)c[nH+]1,C[NH2+]c1cc([O-])[n+](C)cn1,CNc1cc(O)[n+](C)cn1	[CH2-][n+]1cnc(NC)cc1O,CNc1cc([O-])[n+](C)cn1,C[N-]c1cc(O)[n+](C)cn1	mol25734	CNc1cc(O)[n+](C)cn1
4.75	AttenGpKa training set	1	0	CSc1ccnc(N)[nH+]1,CSc1cc[nH+]c(N)n1,CSc1ccnc([NH3+])n1	CSc1ccnc(N)n1	mol7105	CSc1ccnc(N)n1
4.91	AttenGpKa training set	1	0	CSc1nccc(N)[nH+]1,CSc1nccc([NH3+])n1,CSc1nc(N)cc[nH+]1	CSc1nccc(N)n1	mol7106	CSc1nccc(N)n1
3.94	AttenGpKa training set	1	0	CSc1cc([NH3+])ncn1,CSc1cc(N)nc[nH+]1,CSc1cc(N)[nH+]cn1	CSc1cc(N)ncn1	mol7107	CSc1cc(N)ncn1
-0.48	AttenGpKa training set	2	1	Cn1cnc([NH3+])cc1=[SH+],Cn1c[nH+]c([NH3+])cc1=S,Cn1c[nH+]c(N)cc1=[SH+]	Cn1c[nH+]c(N)cc1=S,Cn1cnc([NH3+])cc1=S,Cn1cnc(N)cc1=[SH+]	mol25735	Cn1cnc(N)cc1=S
4.1	AttenGpKa training set	1	0	Nc1nc(CO)nc(N)[nH+]1,Nc1nc(N)[nH+]c(CO)n1,Nc1nc([NH3+])nc(CO)n1	Nc1nc(N)nc(CO)n1	mol7622	Nc1nc(N)nc(CO)n1
3.47	AttenGpKa training set	1	0	COc1nc(N)nc([NH3+])n1,COc1nc(N)[nH+]c(N)n1,COc1nc(N)nc(N)[nH+]1	COc1nc(N)nc(N)n1	mol25736	COc1nc(N)nc(N)n1
3.6	AttenGpKa training set	2	1	C[n+]1cnc(O)c(N)c1[NH3+],C[n+]1cnc([O-])c([NH3+])c1[NH3+],C[n+]1cnc(O)c([NH3+])c1N,C[n+]1cnc([OH2+])c(N)c1N,C[n+]1c[nH+]c(O)c(N)c1N	C[n+]1cnc(O)c(N)c1N,C[n+]1cnc([O-])c([NH3+])c1N,C[n+]1cnc([O-])c(N)c1[NH3+]	mol25737	C[n+]1cnc(O)c(N)c1N
3.46	AttenGpKa training set	1	0	C[n+]1cnc([NH3+])c(N)c1[O-],C[n+]1cnc(N)c(N)c1O,C[n+]1cnc(N)c([NH3+])c1[O-],C[n+]1c[nH+]c(N)c(N)c1[O-]	C[n+]1cnc(N)c(N)c1[O-],[CH2-][n+]1cnc(N)c(N)c1O,C[n+]1cnc([NH-])c(N)c1O	mol25738	C[n+]1cnc(N)c(N)c1O
8.52	AttenGpKa training set	0	-1	CSc1cc(O)ncn1,CSc1cc([O-])nc[nH+]1	CSc1cc([O-])ncn1	mol1621	CSc1cc(O)ncn1
2.96	AttenGpKa training set	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
10.39	AttenGpKa training set	0	-1	Nc1cnc(S)nc1N,Nc1nc([S-])ncc1[NH3+],Nc1cnc([S-])nc1[NH3+]	Nc1cnc([S-])nc1N	mol4146	Nc1cnc(S)nc1N
1.73	AttenGpKa training set	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	AttenGpKa training set	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
3.9	AttenGpKa training set	1	0	Cc1cc(Cl)nc(N)[nH+]1,Cc1cc(Cl)[nH+]c(N)n1,Cc1cc(Cl)nc([NH3+])n1	Cc1cc(Cl)nc(N)n1	mol25740	Cc1cc(Cl)nc(N)n1
2.59	AttenGpKa training set	1	0	CNc1nccc(Cl)[nH+]1,C[NH2+]c1nccc(Cl)n1,CNc1nc(Cl)cc[nH+]1	CNc1nccc(Cl)n1	mol1345	CNc1nccc(Cl)n1
2.63	AttenGpKa training set	1	0	CNc1nccc(Cl)[nH+]1,C[NH2+]c1nccc(Cl)n1,CNc1nc(Cl)cc[nH+]1	CNc1nccc(Cl)n1	mol1345	CNc1nccc(Cl)n1
2.81	AttenGpKa training set	1	0	CNc1ccnc(Cl)[nH+]1,CNc1cc[nH+]c(Cl)n1,C[NH2+]c1ccnc(Cl)n1	CNc1ccnc(Cl)n1	mol4121	CNc1ccnc(Cl)n1
3.79	AttenGpKa training set	1	0	Cc1nc(Cl)cc(N)[nH+]1,Cc1nc(N)cc(Cl)[nH+]1,Cc1nc([NH3+])cc(Cl)n1	Cc1nc(N)cc(Cl)n1	mol25741	Cc1nc(N)cc(Cl)n1
2.24	AttenGpKa training set	1	0	C[NH2+]c1cc(Cl)ncn1,CNc1cc(Cl)[nH+]cn1,CNc1cc(Cl)nc[nH+]1	CNc1cc(Cl)ncn1	mol4123	CNc1cc(Cl)ncn1
3.6	AttenGpKa training set	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	AttenGpKa training set	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
2.83	AttenGpKa training set	0	-1	Oc1nc(O)c(O)c(O)n1,[O-]c1c(O)nc(O)[nH+]c1O,[O-]c1nc(O)[nH+]c(O)c1O	[O-]c1c(O)nc(O)nc1O,[O-]c1nc(O)nc(O)c1O,[O-]c1nc(O)c(O)c(O)n1,[O-]c1nc(O)[nH+]c(O)c1[O-]	mol25742	Oc1nc(O)c(O)c(O)n1
11.0	AttenGpKa training set	-2	-3	[O-]c1nc(O)nc([O-])c1O,[O-]c1nc(O)c([O-])c(O)n1,[O-]c1nc([O-])c(O)c(O)n1,[O-]c1nc(O)nc(O)c1[O-]	[O-]c1nc([O-])c([O-])c(O)n1,[O-]c1nc([O-])c(O)c([O-])n1,[O-]c1nc(O)nc([O-])c1[O-]	mol25742	Oc1nc(O)c(O)c(O)n1
3.57	AttenGpKa training set	1	0	Nc1cc(Cl)nc([NH3+])n1,Nc1cc(Cl)[nH+]c(N)n1,Nc1cc(Cl)nc(N)[nH+]1,Nc1nc([NH3+])cc(Cl)n1	Nc1cc(Cl)nc(N)n1	mol4129	Nc1cc(Cl)nc(N)n1
5.52	AttenGpKa training set	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
2.53	AttenGpKa training set	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	AttenGpKa training set	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	AttenGpKa training set	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
5.7	AttenGpKa training set	0	-1	Oc1nc(O)nc(Cl)n1,[O-]c1nc(O)[nH+]c(Cl)n1	[O-]c1nc(O)nc(Cl)n1	mol25744	Oc1nc(O)nc(Cl)n1
9.4	AttenGpKa training set	-1	-2	[O-]c1nc(O)nc(Cl)n1	[O-]c1nc([O-])nc(Cl)n1	mol25744	Oc1nc(O)nc(Cl)n1
1.1	AttenGpKa training set	1	0	N#CNc1nc(N)[nH+]c(N)n1,N#CNc1nc(N)nc(N)[nH+]1,N#CNc1nc(N)nc([NH3+])n1	N#CNc1nc(N)nc(N)n1	mol7620	N#CNc1nc(N)nc(N)n1
6.7	AttenGpKa training set	1	0	N#CNc1nc(N)[nH+]c(N)n1,N#CNc1nc(N)nc(N)[nH+]1,N#CNc1nc(N)nc([NH3+])n1	N#CNc1nc(N)nc(N)n1	mol7620	N#CNc1nc(N)nc(N)n1
8.98	AttenGpKa training set	1	0	C[NH2+]c1nccnc1C(=N)N,CNc1ncc[nH+]c1C(=N)N,CNc1nccnc1C(N)=[NH2+],CNc1[nH+]ccnc1C(=N)N	CNc1nccnc1C(=N)N	mol3973	CNc1nccnc1C(=N)N
4.09	AttenGpKa training set	1	0	CCCC[NH2+]c1ncccn1,CCCCNc1nccc[nH+]1	CCCCNc1ncccn1	mol1343	CCCCNc1ncccn1
2.09	AttenGpKa training set	1	0	CNc1ncc[nH+]c1C(N)=O,C[NH2+]c1nccnc1C(N)=O,CNc1[nH+]ccnc1C(N)=O	CNc1nccnc1C(N)=O	mol3981	CNc1nccnc1C(N)=O
8.1	AttenGpKa training set	1	0	C[NH2+]c1ccnc(N(C)C)n1,CNc1ccnc(N(C)C)[nH+]1,CNc1cc[nH+]c(N(C)C)n1,CNc1ccnc([NH+](C)C)n1	CNc1ccnc(N(C)C)n1	mol7409	CNc1ccnc(N(C)C)n1
8.11	AttenGpKa training set	1	0	CNc1nc(N(C)C)cc[nH+]1,CNc1nccc(N(C)C)[nH+]1,C[NH2+]c1nccc(N(C)C)n1,CNc1nccc([NH+](C)C)n1	CNc1nccc(N(C)C)n1	mol4184	CNc1nccc(N(C)C)n1
6.39	AttenGpKa training set	1	0	CNc1cc(N(C)C)[nH+]cn1,CNc1cc(N(C)C)nc[nH+]1,C[NH2+]c1cc(N(C)C)ncn1,CNc1cc([NH+](C)C)ncn1	CNc1cc(N(C)C)ncn1	mol4185	CNc1cc(N(C)C)ncn1
6.44	AttenGpKa training set	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
-1.05	AttenGpKa training set	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
6.03	AttenGpKa training set	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
4.9	AttenGpKa training set	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
3.49	AttenGpKa training set	1	0	CN(C)c1[nH+]ccc(=O)n1C,Cn1c([NH+](C)C)nccc1=O	CN(C)c1nccc(=O)n1C	mol7394	CN(C)c1nccc(=O)n1C
4.47	AttenGpKa training set	1	0	C[NH2+]C1=CCN(C)C(O)=N1,CNC1=CCN(C)C(O)=[NH+]1	C[NH2+]C1=CCN(C)C([O-])=N1,CNC1=CCN(C)C(O)=N1	mol25749	CNC1=CCN(C)C(O)=N1
4.29	AttenGpKa training set	1	0	COc1cc(N(C)C)[nH+]cn1,COc1cc([NH+](C)C)ncn1,COc1cc(N(C)C)nc[nH+]1	COc1cc(N(C)C)ncn1	mol4183	COc1cc(N(C)C)ncn1
5.87	AttenGpKa training set	1	0	COc1ccnc(N(C)C)[nH+]1,COc1ccnc([NH+](C)C)n1,COc1cc[nH+]c(N(C)C)n1	COc1ccnc(N(C)C)n1	mol7407	COc1ccnc(N(C)C)n1
5.9	AttenGpKa training set	1	0	COCc1cnc(C)nc1[NH3+],COCc1c[nH+]c(C)nc1N,COCc1cnc(C)[nH+]c1N	COCc1cnc(C)nc1N	mol25750	COCc1cnc(C)nc1N
3.55	AttenGpKa training set	1	0	Nc1nc(O)[nH+]cc1NC=O,Nc1[nH+]c(O)ncc1NC=O,[NH3+]c1nc(O)ncc1NC=O	Nc1nc(O)ncc1NC=O,[NH3+]c1nc([O-])ncc1NC=O	mol7064	Nc1nc(O)ncc1NC=O
10.87	AttenGpKa training set	0	-1	Nc1nc(O)ncc1NC=O,[NH3+]c1nc([O-])ncc1NC=O	Nc1nc([O-])ncc1NC=O	mol7064	Nc1nc(O)ncc1NC=O
2.94	AttenGpKa training set	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	AttenGpKa training set	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
1.35	AttenGpKa training set	1	0	Nc1nc([NH3+])cc(C(=O)O)n1,Nc1cc(C(=O)O)[nH+]c(N)n1,Nc1cc(C(O)=[OH+])nc(N)n1,Nc1cc(C(=O)[O-])nc([NH3+])[nH+]1,[NH3+]c1cc(C(=O)[O-])nc([NH3+])n1,Nc1cc(C(=O)O)nc([NH3+])n1,Nc1nc(C(=O)[O-])cc([NH3+])[nH+]1,Nc1cc(C(=O)[O-])[nH+]c([NH3+])n1,Nc1cc(C(=O)O)nc(N)[nH+]1,Nc1cc(C(=O)[O-])[nH+]c(N)[nH+]1,Nc1nc([NH3+])cc(C(=O)[O-])[nH+]1	Nc1cc(C(=O)[O-])nc(N)[nH+]1,Nc1cc(C(=O)[O-])[nH+]c(N)n1,Nc1nc([NH3+])cc(C(=O)[O-])n1,Nc1cc(C(=O)O)nc(N)n1,Nc1cc(C(=O)[O-])nc([NH3+])n1	mol25752	Nc1cc(C(=O)O)nc(N)n1
7.79	AttenGpKa training set	0	-1	Nc1cc(C(=O)[O-])nc(N)[nH+]1,Nc1cc(C(=O)[O-])[nH+]c(N)n1,Nc1nc([NH3+])cc(C(=O)[O-])n1,Nc1cc(C(=O)O)nc(N)n1,Nc1cc(C(=O)[O-])nc([NH3+])n1	[NH-]c1nc(N)cc(C(=O)O)n1,Nc1cc(C(=O)[O-])nc(N)n1,[NH-]c1cc(C(=O)O)nc(N)n1	mol25752	Nc1cc(C(=O)O)nc(N)n1
5.5	AttenGpKa training set	1	0	CN(C)c1nc(N)[nH+]c(N)n1,C[NH+](C)c1nc(N)nc(N)n1,CN(C)c1nc(N)nc([NH3+])n1,CN(C)c1nc(N)nc(N)[nH+]1	CN(C)c1nc(N)nc(N)n1	mol25753	CN(C)c1nc(N)nc(N)n1
4.2	AttenGpKa training set	1	0	C[n+]1ccc([NH+](C)C)nc1[O-],CN(C)c1cc[n+](C)c(O)n1	[CH2-][n+]1ccc(N(C)C)nc1O,CN(C)c1cc[n+](C)c([O-])n1	mol25754	CN(C)c1cc[n+](C)c(O)n1
1.0	AttenGpKa training set	1	0	C[n+]1cnc([NH+](C)C)cc1[O-],CN(C)c1cc(O)[n+](C)cn1,CN(C)c1cc([O-])[n+](C)c[nH+]1	CN(C)c1cc([O-])[n+](C)cn1,[CH2-][n+]1cnc(N(C)C)cc1O	mol25755	CN(C)c1cc(O)[n+](C)cn1
8.02	AttenGpKa training set	0	-1	CN(C)c1nccc(S)n1,CN(C)c1nc([S-])cc[nH+]1,C[NH+](C)c1nccc([S-])n1	CN(C)c1nccc([S-])n1	mol7404	CN(C)c1nccc(S)n1
2.2	AttenGpKa training set	1	0	CN(C)c1nccc(S)[nH+]1,CN(C)c1nc(S)cc[nH+]1,C[NH+](C)c1nccc(S)n1,C[NH+](C)c1nc([S-])cc[nH+]1	CN(C)c1nccc(S)n1,CN(C)c1nc([S-])cc[nH+]1,C[NH+](C)c1nccc([S-])n1	mol7404	CN(C)c1nccc(S)n1
11.18	AttenGpKa training set	0	-1	C[NH+](C)c1ccnc([S-])n1,CN(C)c1ccnc(S)n1	CN(C)c1ccnc([S-])n1	mol7405	CN(C)c1ccnc(S)n1
2.4	AttenGpKa training set	1	0	CN(C)c1ccnc(S)[nH+]1,CN(C)c1cc[nH+]c(S)n1,C[NH+](C)c1ccnc(S)n1	C[NH+](C)c1ccnc([S-])n1,CN(C)c1ccnc(S)n1	mol7405	CN(C)c1ccnc(S)n1
9.5	AttenGpKa training set	0	-1	CN(C)c1cc(S)ncn1,C[NH+](C)c1cc([S-])ncn1,CN(C)c1cc([S-])nc[nH+]1	CN(C)c1cc([S-])ncn1	mol7406	CN(C)c1cc(S)ncn1
-0.27	AttenGpKa training set	1	0	CN(C)c1cc(S)[nH+]cn1,C[NH+](C)c1cc([S-])nc[nH+]1,CN(C)c1cc(S)nc[nH+]1,C[NH+](C)c1cc(S)ncn1	CN(C)c1cc(S)ncn1,C[NH+](C)c1cc([S-])ncn1,CN(C)c1cc([S-])nc[nH+]1	mol7406	CN(C)c1cc(S)ncn1
2.0	AttenGpKa training set	1	0	CN(C)C1=NC(=S)CC=[NH+]1,CN(C)C1=NC(=[SH+])CC=N1,CN(C)C1=[NH+]C(=S)CC=N1	CN(C)C1=NC(=S)CC=N1	mol25757	CN(C)C1=NC(=S)CC=N1
3.15	AttenGpKa training set	1	0	Cc1cc(C)[n+](C)c(S)n1	[CH2-][n+]1c(C)cc(C)nc1S,Cc1cc(C)[n+](C)c([S-])n1	mol25758	Cc1cc(C)[n+](C)c(S)n1
5.44	AttenGpKa training set	1	0	C[NH2+]c1nc([O-])c(N)c(N)[nH+]1,C[NH2+]c1nc([NH3+])c(N)c([O-])n1,C[NH2+]c1nc(N)c(N)c(O)n1,C[NH2+]c1nc(N)c([NH3+])c([O-])n1,CNc1nc([O-])c([NH3+])c(N)[nH+]1,CNc1nc([NH3+])c(N)c(O)n1,CNc1nc(N)c(N)c(O)[nH+]1,CNc1nc([NH3+])c([NH3+])c([O-])n1,CNc1nc([O-])c(N)c([NH3+])[nH+]1,CNc1nc(N)c([NH3+])c(O)n1,CNc1nc(O)c(N)c(N)[nH+]1	CNc1nc(N)c([NH3+])c([O-])n1,CNc1nc(N)c(N)c(O)n1,C[NH2+]c1nc(N)c(N)c([O-])n1,CNc1nc([NH3+])c(N)c([O-])n1,CNc1nc([O-])c(N)c(N)[nH+]1	mol4145	CNc1nc(N)c(N)c(O)n1
10.63	AttenGpKa training set	0	-1	CNc1nc(N)c([NH3+])c([O-])n1,CNc1nc(N)c(N)c(O)n1,C[NH2+]c1nc(N)c(N)c([O-])n1,CNc1nc([NH3+])c(N)c([O-])n1,CNc1nc([O-])c(N)c(N)[nH+]1	CNc1nc(N)c(N)c([O-])n1	mol4145	CNc1nc(N)c(N)c(O)n1
4.64	AttenGpKa training set	1	0	CCNc1nc(N)[nH+]c(O)n1,CCNc1nc([NH3+])nc(O)n1,CCNc1nc(N)nc(O)[nH+]1,CC[NH2+]c1nc([NH3+])nc([O-])n1,CCNc1nc([O-])nc([NH3+])[nH+]1,CCNc1nc(N)nc([OH2+])n1,CC[NH2+]c1nc([O-])nc(N)[nH+]1,CCNc1nc(O)nc(N)[nH+]1,CC[NH2+]c1nc(N)nc(O)n1	CC[NH2+]c1nc(N)nc([O-])n1,CCNc1nc([O-])nc(N)[nH+]1,CCNc1nc([NH3+])nc([O-])n1,CCNc1nc(N)nc(O)n1	mol25759	CCNc1nc(N)nc(O)n1
9.93	AttenGpKa training set	0	-1	CC[NH2+]c1nc(N)nc([O-])n1,CCNc1nc([O-])nc(N)[nH+]1,CCNc1nc([NH3+])nc([O-])n1,CCNc1nc(N)nc(O)n1	CC[N-]c1nc(N)nc(O)n1,CCNc1nc([NH-])nc(O)n1,CCNc1nc(N)nc([O-])n1	mol25759	CCNc1nc(N)nc(O)n1
7.34	AttenGpKa training set	0	-1	[NH3+]c1nc([O-])ncc1[N+](=O)[O-],Nc1nc(O)ncc1[N+](=O)[O-]	Nc1nc([O-])ncc1[N+](=O)[O-]	mol4091	Nc1nc(O)ncc1[N+](=O)[O-]
6.7	AttenGpKa training set	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
5.46	AttenGpKa training set	1	0	CSc1cc(N)nc([NH3+])n1,CSc1cc(N)nc(N)[nH+]1,CSc1cc(N)[nH+]c(N)n1,CSc1cc([NH3+])nc(N)n1	CSc1cc(N)nc(N)n1	mol4149	CSc1cc(N)nc(N)n1
5.05	AttenGpKa training set	1	0	CSc1ncc(N)c(N)[nH+]1,CSc1ncc(N)c([NH3+])n1,CSc1nc(N)c(N)c[nH+]1,CSc1ncc([NH3+])c(N)n1	CSc1ncc(N)c(N)n1	mol4150	CSc1ncc(N)c(N)n1
11.3	AttenGpKa training set	-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
5.55	AttenGpKa training set	0	-1	O=c1[nH]cc([N+](=O)[O-])c(=O)[nH]1	O=c1[n-]c(=O)c([N+](=O)[O-])c[nH]1,O=c1[n-]cc([N+](=O)[O-])c(=O)[nH]1	mol9144	O=c1[nH]cc([N+](=O)[O-])c(=O)[nH]1
5.43	AttenGpKa training set	0	-1	O=c1[nH]cc([N+](=O)[O-])c(=O)[nH]1	O=c1[n-]c(=O)c([N+](=O)[O-])c[nH]1,O=c1[n-]cc([N+](=O)[O-])c(=O)[nH]1	mol9144	O=c1[nH]cc([N+](=O)[O-])c(=O)[nH]1
2.42	AttenGpKa training set	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
-1.63	AttenGpKa training set	1	0	Brc1nccc[nH+]1	Brc1ncccn1	mol7145	Brc1ncccn1
7.47	AttenGpKa training set	0	-1	Cn1ccc(=S)[nH]c1=S	Cn1ccc(=S)[n-]c1=S	mol9381	Cn1ccc(=S)[nH]c1=S
5.09	AttenGpKa training set	0	-1	CSc1nc([O-])cc(O)[nH+]1,CSc1nc(O)cc(O)n1	CSc1nc([O-])cc(O)n1	mol25762	CSc1nc(O)cc(O)n1
3.81	AttenGpKa training set	1	0	CNc1nc([NH3+])cc(Cl)n1,CNc1nc(Cl)cc(N)[nH+]1,CNc1nc(N)cc(Cl)[nH+]1,C[NH2+]c1nc(N)cc(Cl)n1	CNc1nc(N)cc(Cl)n1	mol4064	CNc1nc(N)cc(Cl)n1
0.0	AttenGpKa training set	1	0	C[n+]1c([NH3+])cc(=O)[nH]c1[S-],C[n+]1c(N)cc(=[OH+])[nH]c1[S-],C[n+]1c(N)cc(=O)[nH]c1S	C[n+]1c(N)cc(=O)[nH]c1[S-],C[n+]1c([NH-])cc(=O)[nH]c1S,C[n+]1c(N)cc(=O)[n-]c1S,[CH2-][n+]1c(N)cc(=O)[nH]c1S	mol25764	C[n+]1c(N)cc(=O)[nH]c1S
9.84	AttenGpKa training set	0	-1	Cn1c(N)cc(=O)[nH]c1=S,Cn1c([NH-])cc(=O)[nH]c1=[SH+]	Cn1c([NH-])cc(=O)[nH]c1=S,Cn1c(N)cc(=O)[n-]c1=S	mol25765	Cn1c(N)cc(=O)[nH]c1=S
3.6	AttenGpKa training set	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	AttenGpKa training set	-1	-2	[NH3+]c1nc([S-])nc([S-])n1,Nc1nc([S-])nc(S)n1	Nc1nc([S-])nc([S-])n1	mol7609	Nc1nc(S)nc(S)n1
5.51	AttenGpKa training set	1	0	CC(=O)c1nccnc1[NH+]=CN,CC(=O)c1[nH+]ccnc1N=CN,CC(=O)c1ncc[nH+]c1N=CN	CC(=O)c1nccnc1N=CN	mol3971	CC(=O)c1nccnc1N=CN
4.0	AttenGpKa training set	0	-1	[O-]c1nc(Cl)[nH+]c(Cl)n1,Oc1nc(Cl)nc(Cl)n1	[O-]c1nc(Cl)nc(Cl)n1	mol25767	Oc1nc(Cl)nc(Cl)n1
9.79	AttenGpKa training set	0	-1	N#CCNc1c(N)nc[nH]c1=O	N#CCNc1c(N)nc[n-]c1=O	mol9715	N#CCNc1c(N)nc[nH]c1=O
4.57	AttenGpKa training set	1	0	CC(=O)Nc1c(C)nc[nH+]c1N,CC(=O)Nc1c(N)nc[nH+]c1C,CC(=O)Nc1c(C)ncnc1[NH3+]	CC(=O)Nc1c(C)ncnc1N	mol7101	CC(=O)Nc1c(C)ncnc1N
8.18	AttenGpKa training set	1	0	CN(C)c1ccnc(N(C)C)[nH+]1,CN(C)c1ccnc([NH+](C)C)n1,CN(C)c1cc[nH+]c(N(C)C)n1,CN(C)c1nccc([NH+](C)C)n1	CN(C)c1ccnc(N(C)C)n1	mol7139	CN(C)c1ccnc(N(C)C)n1
5.7	AttenGpKa training set	1	0	CCCC[NH2+]c1cc(N)ncn1,CCCCNc1cc([NH3+])ncn1,CCCCNc1cc(N)[nH+]cn1,CCCCNc1cc(N)nc[nH+]1	CCCCNc1cc(N)ncn1	mol25769	CCCCNc1cc(N)ncn1
6.36	AttenGpKa training set	1	0	CN(C)c1cc(N(C)C)[nH+]cn1,CN(C)c1cc([NH+](C)C)ncn1	CN(C)c1cc(N(C)C)ncn1	mol4106	CN(C)c1cc(N(C)C)ncn1
2.42	AttenGpKa training set	1	0	CC(=O)OCc1[nH+]ccnc1N,CC(=[OH+])OCc1nccnc1N,CC(=O)OCc1nccnc1[NH3+],CC(=O)OCc1ncc[nH+]c1N	CC(=O)OCc1nccnc1N	mol25772	CC(=O)OCc1nccnc1N
1.0	AttenGpKa training set	1	0	Cc1nc(C(=O)O)c(N)[nH+]c1C,Cc1nc(N)c(C(=O)O)[nH+]c1C,Cc1[nH+]c(N)c(C(=O)[O-])[nH+]c1C,Cc1nc([NH3+])c(C(=O)[O-])[nH+]c1C,Cc1nc(C(=O)[O-])c([NH3+])[nH+]c1C,Cc1nc([NH3+])c(C(=O)O)nc1C	Cc1nc(N)c(C(=O)[O-])[nH+]c1C,Cc1nc(C(=O)[O-])c(N)[nH+]c1C,Cc1nc([NH3+])c(C(=O)[O-])nc1C,Cc1nc(N)c(C(=O)O)nc1C	mol3976	Cc1nc(N)c(C(=O)O)nc1C
4.46	AttenGpKa training set	0	-1	Cc1nc(N)c(C(=O)[O-])[nH+]c1C,Cc1nc(C(=O)[O-])c(N)[nH+]c1C,Cc1nc([NH3+])c(C(=O)[O-])nc1C,Cc1nc(N)c(C(=O)O)nc1C	Cc1nc(N)c(C(=O)[O-])nc1C	mol3976	Cc1nc(N)c(C(=O)O)nc1C
2.53	AttenGpKa training set	1	0	C[NH2+]c1nc(N)cnc1C(N)=O,CNc1[nH+]c(N)cnc1C(N)=O,CNc1nc(N)c[nH+]c1C(N)=O,CNc1nc([NH3+])cnc1C(N)=O	CNc1nc(N)cnc1C(N)=O	mol6771	CNc1nc(N)cnc1C(N)=O
6.12	AttenGpKa training set	1	0	CNc1ncc(NC=O)c(N)[nH+]1,C[NH2+]c1ncc(NC=O)c(N)n1,CNc1nc(N)c(NC=O)c[nH+]1,CNc1ncc(NC=O)c([NH3+])n1	CNc1ncc(NC=O)c(N)n1	mol7066	CNc1ncc(NC=O)c(N)n1
3.43	AttenGpKa training set	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
6.92	AttenGpKa training set	1	0	CNc1nc(C)[nH+]c(NC)c1N,CNc1nc(C)nc([NH2+]C)c1N,CNc1nc(C)nc(NC)c1[NH3+]	CNc1nc(C)nc(NC)c1N	mol7095	CNc1nc(C)nc(NC)c1N
5.35	AttenGpKa training set	1	0	CNc1[nH+]cnc(N(C)C)c1N,CNc1ncnc(N(C)C)c1[NH3+],CNc1ncnc([NH+](C)C)c1N,CNc1nc[nH+]c(N(C)C)c1N,C[NH2+]c1ncnc(N(C)C)c1N	CNc1ncnc(N(C)C)c1N	mol7046	CNc1ncnc(N(C)C)c1N
6.01	AttenGpKa training set	1	0	CNc1ncnc(NC)c1[NH2+]C,CNc1nc[nH+]c(NC)c1NC,CNc1ncnc([NH2+]C)c1NC	CNc1ncnc(NC)c1NC	mol7538	CNc1ncnc(NC)c1NC
3.3	AttenGpKa training set	0	-1	O=C([O-])c1c[nH+]ncc1C(=O)O,O=C([O-])c1c[nH+][nH+]cc1C(=O)[O-],O=C(O)c1cnncc1C(=O)O,O=C([O-])c1cn[nH+]cc1C(=O)O	O=C([O-])c1cn[nH+]cc1C(=O)[O-],O=C([O-])c1cnncc1C(=O)O	mol9627	O=C(O)c1cnncc1C(=O)O
3.1	AttenGpKa training set	1	0	N#CSc1nc(N)[nH+]c(N)n1,N#CSc1nc(N)nc(N)[nH+]1,N#CSc1nc(N)nc([NH3+])n1	N#CSc1nc(N)nc(N)n1	mol7628	N#CSc1nc(N)nc(N)n1
7.48	AttenGpKa training set	0	-1	C[NH2+]c1nc([O-])cnc1C(N)=O,CNc1nc(O)cnc1C(N)=O,CNc1nc([O-])c[nH+]c1C(N)=O	CNc1nc([O-])cnc1C(N)=O	mol6777	CNc1nc(O)cnc1C(N)=O
-0.92	AttenGpKa training set	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
5.32	AttenGpKa training set	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
3.87	AttenGpKa training set	1	0	Cc1[nH+]c(O)nc(N)c1NC=O,Cc1nc(O)[nH+]c(N)c1NC=O,Cc1nc(O)nc([NH3+])c1NC=O	Cc1nc([O-])nc([NH3+])c1NC=O,Cc1nc(O)nc(N)c1NC=O	mol7065	Cc1nc(O)nc(N)c1NC=O
11.39	AttenGpKa training set	-1	-2	Cc1nc([O-])nc(N)c1NC=O	Cc1nc(O)nc([NH-])c1[N-]C=O,Cc1nc([O-])nc([NH-])c1NC=O,Cc1nc([O-])nc(N)c1[N-]C=O	mol7065	Cc1nc(O)nc(N)c1NC=O
3.02	AttenGpKa training set	1	0	Nc1nc[nH+]cc1[NH2+]CC(=O)[O-],Nc1ncncc1[NH2+]CC(=O)O,[NH3+]c1ncncc1NCC(=O)O,[NH3+]c1[nH+]cncc1NCC(=O)[O-],Nc1[nH+]cncc1NCC(=O)O,Nc1[nH+]cncc1[NH2+]CC(=O)[O-],[NH3+]c1nc[nH+]cc1NCC(=O)[O-],[NH3+]c1ncncc1[NH2+]CC(=O)[O-],Nc1nc[nH+]cc1NCC(=O)O,Nc1[nH+]c[nH+]cc1NCC(=O)[O-]	Nc1[nH+]cncc1NCC(=O)[O-],Nc1ncncc1NCC(=O)O,[NH3+]c1ncncc1NCC(=O)[O-],Nc1nc[nH+]cc1NCC(=O)[O-],Nc1ncncc1[NH2+]CC(=O)[O-]	mol4061	Nc1ncncc1NCC(=O)O
6.67	AttenGpKa training set	0	-1	Nc1[nH+]cncc1NCC(=O)[O-],Nc1ncncc1NCC(=O)O,[NH3+]c1ncncc1NCC(=O)[O-],Nc1nc[nH+]cc1NCC(=O)[O-],Nc1ncncc1[NH2+]CC(=O)[O-]	Nc1ncncc1NCC(=O)[O-]	mol4061	Nc1ncncc1NCC(=O)O
2.9	AttenGpKa training set	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
6.54	AttenGpKa training set	0	-1	Nc1c[nH+]cnc1NCC(=O)[O-],Nc1cncnc1[NH2+]CC(=O)[O-],[NH3+]c1cncnc1NCC(=O)[O-],Nc1cncnc1NCC(=O)O,Nc1cnc[nH+]c1NCC(=O)[O-]	Nc1cncnc1NCC(=O)[O-]	mol4062	Nc1cncnc1NCC(=O)O
2.75	AttenGpKa training set	1	0	C[NH2+]c1ncnc(N)c1[N+](=O)[O-],CNc1ncnc([NH3+])c1[N+](=O)[O-],CNc1nc[nH+]c(N)c1[N+](=O)[O-],CNc1[nH+]cnc(N)c1[N+](=O)[O-]	CNc1ncnc(N)c1[N+](=O)[O-]	mol4100	CNc1ncnc(N)c1[N+](=O)[O-]
4.4	AttenGpKa training set	1	0	Nc1nc(CC(=O)[O-])[nH+]c(N)[nH+]1,Nc1nc([NH3+])nc(CC(=O)O)n1,Nc1nc(CC(=O)[O-])nc([NH3+])[nH+]1,Nc1nc([NH3+])nc(CC(=O)[O-])[nH+]1,Nc1nc(N)[nH+]c(CC(=O)[O-])[nH+]1,Nc1nc([NH3+])[nH+]c(CC(=O)[O-])n1,Nc1nc(CC(=O)O)nc(N)[nH+]1,[NH3+]c1nc([NH3+])nc(CC(=O)[O-])n1,Nc1nc(N)[nH+]c(CC(=O)O)n1	Nc1nc([NH3+])nc(CC(=O)[O-])n1,Nc1nc(N)[nH+]c(CC(=O)[O-])n1,Nc1nc(CC(=O)[O-])nc(N)[nH+]1,Nc1nc(N)nc(CC(=O)O)n1	mol7618	Nc1nc(N)nc(CC(=O)O)n1
4.57	AttenGpKa training set	1	0	CSc1cc(N(C)C)nc[nH+]1,CSc1cc([NH+](C)C)ncn1,CSc1cc(N(C)C)[nH+]cn1	CSc1cc(N(C)C)ncn1	mol7414	CSc1cc(N(C)C)ncn1
-0.8	AttenGpKa training set	2	1	Cn1c[nH+]c([NH+](C)C)cc1=S	CN(C)c1cc(=S)n(C)c[nH+]1,Cn1cnc([NH+](C)C)cc1=S	mol7398	CN(C)c1cc(=S)n(C)cn1
5.04	AttenGpKa training set	1	0	CSc1ccnc([NH+](C)C)n1,CSc1cc[nH+]c(N(C)C)n1,CSc1ccnc(N(C)C)[nH+]1	CSc1ccnc(N(C)C)n1	mol7412	CSc1ccnc(N(C)C)n1
5.73	AttenGpKa training set	1	0	CSc1nccc(N(C)C)[nH+]1,CSc1nc(N(C)C)cc[nH+]1,CSc1nccc([NH+](C)C)n1	CSc1nccc(N(C)C)n1	mol7413	CSc1nccc(N(C)C)n1
2.62	AttenGpKa training set	1	0	Cn1ccc([NH+](C)C)nc1=S,CN(C)c1ccn(C)c(=S)[nH+]1	CN(C)c1ccn(C)c(=S)n1	mol7397	CN(C)c1ccn(C)c(=S)n1
3.7	AttenGpKa training set	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
4.71	AttenGpKa training set	1	0	CC(C)Nc1nc(N)nc([OH2+])n1,CC(C)Nc1nc(N)nc(O)[nH+]1,CC(C)[NH2+]c1nc([NH3+])nc([O-])n1,CC(C)[NH2+]c1nc(N)nc(O)n1,CC(C)Nc1nc(O)nc(N)[nH+]1,CC(C)Nc1nc(N)[nH+]c(O)n1,CC(C)[NH2+]c1nc([O-])nc(N)[nH+]1,CC(C)Nc1nc([NH3+])nc(O)n1,CC(C)Nc1nc([O-])nc([NH3+])[nH+]1	CC(C)[NH2+]c1nc(N)nc([O-])n1,CC(C)Nc1nc(N)nc(O)n1,CC(C)Nc1nc([NH3+])nc([O-])n1,CC(C)Nc1nc([O-])nc(N)[nH+]1	mol25775	CC(C)Nc1nc(N)nc(O)n1
9.96	AttenGpKa training set	0	-1	CC(C)[NH2+]c1nc(N)nc([O-])n1,CC(C)Nc1nc(N)nc(O)n1,CC(C)Nc1nc([NH3+])nc([O-])n1,CC(C)Nc1nc([O-])nc(N)[nH+]1	CC(C)Nc1nc(N)nc([O-])n1,CC(C)[N-]c1nc(N)nc(O)n1,CC(C)Nc1nc([NH-])nc(O)n1	mol25775	CC(C)Nc1nc(N)nc(O)n1
3.87	AttenGpKa training set	1	0	CC(C)Oc1nc(N)nc([NH3+])n1,CC(C)Oc1nc(N)[nH+]c(N)n1,CC(C)Oc1nc(N)nc(N)[nH+]1	CC(C)Oc1nc(N)nc(N)n1	mol25776	CC(C)Oc1nc(N)nc(N)n1
1.35	AttenGpKa training set	1	0	C[n+]1cc([N+](=O)[O-])c([NH3+])nc1[O-],C[n+]1cc([N+](=O)[O-])c(N)nc1O	C[n+]1cc([N+](=O)[O-])c([NH-])nc1O,[CH2-][n+]1cc([N+](=O)[O-])c(N)nc1O,C[n+]1cc([N+](=O)[O-])c(N)nc1[O-]	mol25777	C[n+]1cc([N+](=O)[O-])c(N)nc1O
3.04	AttenGpKa training set	1	0	C[NH2+]c1nc(S)nc(C)c1N,CNc1[nH+]c(S)nc(C)c1N,C[NH2+]c1nc([S-])nc(C)c1[NH3+],CNc1nc(S)nc(C)c1[NH3+],CNc1nc(S)[nH+]c(C)c1N	C[NH2+]c1nc([S-])nc(C)c1N,CNc1nc(S)nc(C)c1N,CNc1nc([S-])nc(C)c1[NH3+]	mol7087	CNc1nc(S)nc(C)c1N
11.5	AttenGpKa training set	0	-1	C[NH2+]c1nc([S-])nc(C)c1N,CNc1nc(S)nc(C)c1N,CNc1nc([S-])nc(C)c1[NH3+]	CNc1nc([S-])nc(C)c1N	mol7087	CNc1nc(S)nc(C)c1N
2.82	AttenGpKa training set	1	0	C[NH2+]c1nc(C)nc([S-])c1[NH3+],CNc1[nH+]c(C)nc(S)c1N,CNc1nc(C)nc(S)c1[NH3+],CNc1nc(C)[nH+]c(S)c1N,C[NH2+]c1[nH+]c(C)nc([S-])c1N,C[NH2+]c1nc(C)nc(S)c1N,CNc1[nH+]c(C)nc([S-])c1[NH3+]	CNc1nc(C)nc([S-])c1[NH3+],CNc1nc(C)nc(S)c1N,CNc1[nH+]c(C)nc([S-])c1N,C[NH2+]c1nc(C)nc([S-])c1N	mol7088	CNc1nc(C)nc(S)c1N
10.44	AttenGpKa training set	0	-1	CNc1nc(C)nc([S-])c1[NH3+],CNc1nc(C)nc(S)c1N,CNc1[nH+]c(C)nc([S-])c1N,C[NH2+]c1nc(C)nc([S-])c1N	CNc1nc(C)nc([S-])c1N	mol7088	CNc1nc(C)nc(S)c1N
2.8	AttenGpKa training set	0	-1	O=C([O-])N1C=[NH+]N(C(=O)[O-])C=[NH+]1,O=C(O)N1C=NN(C(=O)O)C=N1,O=C([O-])N1C=[NH+]N(C(=O)O)C=N1,O=C(O)N1C=[NH+]N(C(=O)[O-])C=N1	O=C([O-])N1C=[NH+]N(C(=O)[O-])C=N1,O=C([O-])N1C=NN(C(=O)O)C=N1	mol25781	O=C(O)N1C=NN(C(=O)O)C=N1
4.06	AttenGpKa training set	1	0	CNc1cc(Cl)[nH+]c(NC)n1,CNc1cc(Cl)nc(NC)[nH+]1,CNc1cc(Cl)nc([NH2+]C)n1,CNc1nc(Cl)cc([NH2+]C)n1	CNc1cc(Cl)nc(NC)n1	mol7220	CNc1cc(Cl)nc(NC)n1
3.95	AttenGpKa training set	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	AttenGpKa training set	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
1.95	AttenGpKa training set	1	0	Nc1ncc(Br)c[nH+]1,[NH3+]c1ncc(Br)cn1	Nc1ncc(Br)cn1	mol2455	Nc1ncc(Br)cn1
2.53	AttenGpKa training set	1	0	CN(C)/C=[NH+]/c1nccnc1C#N,CN(C)/C=N/c1ncc[nH+]c1C#N,CN(C)/C=N/c1nccnc1C#[NH+],CN(C)/C=N/c1[nH+]ccnc1C#N	CN(C)/C=N/c1nccnc1C#N	mol25784	CN(C)/C=N/c1nccnc1C#N
9.9	AttenGpKa training set	0	-1	CNc1ncnc([O-])c1[NH2+]CC#N,CNc1ncnc(O)c1NCC#N,CNc1[nH+]cnc([O-])c1NCC#N,C[NH2+]c1ncnc([O-])c1NCC#N	CNc1ncnc([O-])c1NCC#N	mol7243	CNc1ncnc(O)c1NCC#N
0.66	AttenGpKa training set	2	1	CNc1[nH+]c[nH+]c(O)c1NCC#N,C[NH2+]c1nc[nH+]c(O)c1NCC#N,CNc1nc[nH+]c(O)c1[NH2+]CC#N,C[NH2+]c1[nH+]cnc(O)c1NCC#N,C[NH2+]c1[nH+]cnc([O-])c1[NH2+]CC#N,CNc1[nH+]cnc(O)c1[NH2+]CC#N,C[NH2+]c1ncnc(O)c1[NH2+]CC#N	CNc1[nH+]cnc([O-])c1[NH2+]CC#N,CNc1ncnc(O)c1[NH2+]CC#N,CNc1nc[nH+]c(O)c1NCC#N,C[NH2+]c1ncnc(O)c1NCC#N,CNc1[nH+]cnc(O)c1NCC#N,C[NH2+]c1[nH+]cnc([O-])c1NCC#N,C[NH2+]c1ncnc([O-])c1[NH2+]CC#N	mol7243	CNc1ncnc(O)c1NCC#N
2.83	AttenGpKa training set	1	0	Cn1c[nH+]c(=O)c(NCC#N)c1N,Cn1cnc(=O)c([NH2+]CC#N)c1N,Cn1cnc(=O)c(NCC#N)c1[NH3+]	Cn1cnc(=O)c(NCC#N)c1N	mol7029	Cn1cnc(=O)c(NCC#N)c1N
9.45	AttenGpKa training set	1	0	CNc1nc(C)c(C)[nH+]c1C(=N)N,CNc1nc(C)c(C)nc1C(N)=[NH2+],CNc1[nH+]c(C)c(C)nc1C(=N)N,C[NH2+]c1nc(C)c(C)nc1C(=N)N	CNc1nc(C)c(C)nc1C(=N)N	mol3972	CNc1nc(C)c(C)nc1C(=N)N
2.83	AttenGpKa training set	1	0	C[n+]1cnc([O-])c(NCC#N)c1[NH3+],C[n+]1cnc(O)c(NCC#N)c1N,C[n+]1cnc([O-])c([NH2+]CC#N)c1N,C[n+]1cnc([O-])c(NCC#[NH+])c1N	C[n+]1cnc(O)c(NCC#N)c1[NH-],[CH2-][n+]1cnc(O)c(NCC#N)c1N,C[n+]1cnc([O-])c(NCC#N)c1N	mol25786	C[n+]1cnc(O)c(NCC#N)c1N
2.7	AttenGpKa training set	1	0	CNc1nc(C)c(C)[nH+]c1C(N)=O,CNc1[nH+]c(C)c(C)nc1C(N)=O,C[NH2+]c1nc(C)c(C)nc1C(N)=O	CNc1nc(C)c(C)nc1C(N)=O	mol3980	CNc1nc(C)c(C)nc1C(N)=O
8.06	AttenGpKa training set	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
4.82	AttenGpKa training set	0	-1	CNc1nc(C)c(C)nc1C(=O)O,CNc1[nH+]c(C)c(C)nc1C(=O)[O-],C[NH2+]c1nc(C)c(C)nc1C(=O)[O-],CNc1nc(C)c(C)[nH+]c1C(=O)[O-]	CNc1nc(C)c(C)nc1C(=O)[O-],C[N-]c1nc(C)c(C)nc1C(=O)O	mol25787	CNc1nc(C)c(C)nc1C(=O)O
5.0	AttenGpKa training set	1	0	CNc1nc[nH+]c(NC)c1NC=O,CNc1ncnc([NH2+]C)c1NC=O	CNc1ncnc(NC)c1NC=O	mol7455	CNc1ncnc(NC)c1NC=O
5.07	AttenGpKa training set	1	0	CCOC(=O)c1cnc([NH3+])nc1N,CCOC(=O)c1c[nH+]c(N)nc1N,CCOC(=O)c1cnc(N)nc1[NH3+],CCOC(=O)c1cnc(N)[nH+]c1N	CCOC(=O)c1cnc(N)nc1N	mol7289	CCOC(=O)c1cnc(N)nc1N
5.62	AttenGpKa training set	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
5.53	AttenGpKa training set	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
2.57	AttenGpKa training set	1	0	CNc1nc[nH+]c(NC)c1[N+](=O)[O-],CNc1ncnc([NH2+]C)c1[N+](=O)[O-]	CNc1ncnc(NC)c1[N+](=O)[O-]	mol7143	CNc1ncnc(NC)c1[N+](=O)[O-]
3.49	AttenGpKa training set	1	0	CN(C)c1[nH+]c(N)ncc1[N+](=O)[O-],C[NH+](C)c1nc(N)ncc1[N+](=O)[O-],CN(C)c1nc([NH3+])ncc1[N+](=O)[O-],CN(C)c1nc(N)[nH+]cc1[N+](=O)[O-]	CN(C)c1nc(N)ncc1[N+](=O)[O-]	mol7047	CN(C)c1nc(N)ncc1[N+](=O)[O-]
4.91	AttenGpKa training set	1	0	CC(C)(C)Nc1nc(N)[nH+]c(O)n1,CC(C)(C)Nc1nc([NH3+])nc(O)n1,CC(C)(C)Nc1nc(O)nc(N)[nH+]1,CC(C)(C)[NH2+]c1nc([NH3+])nc([O-])n1,CC(C)(C)Nc1nc(N)nc(O)[nH+]1,CC(C)(C)[NH2+]c1nc([O-])nc(N)[nH+]1,CC(C)(C)Nc1nc(N)nc([OH2+])n1,CC(C)(C)[NH2+]c1nc(N)nc(O)n1,CC(C)(C)Nc1nc([O-])nc([NH3+])[nH+]1	CC(C)(C)Nc1nc([NH3+])nc([O-])n1,CC(C)(C)Nc1nc([O-])nc(N)[nH+]1,CC(C)(C)Nc1nc(N)nc(O)n1,CC(C)(C)[NH2+]c1nc(N)nc([O-])n1	mol25788	CC(C)(C)Nc1nc(N)nc(O)n1
10.34	AttenGpKa training set	0	-1	CC(C)(C)Nc1nc([NH3+])nc([O-])n1,CC(C)(C)Nc1nc([O-])nc(N)[nH+]1,CC(C)(C)Nc1nc(N)nc(O)n1,CC(C)(C)[NH2+]c1nc(N)nc([O-])n1	CC(C)(C)[N-]c1nc(N)nc(O)n1,CC(C)(C)Nc1nc(N)nc([O-])n1,CC(C)(C)Nc1nc([NH-])nc(O)n1	mol25788	CC(C)(C)Nc1nc(N)nc(O)n1
4.94	AttenGpKa training set	1	0	CCNc1nc([OH2+])nc(NCC)n1,CCNc1nc([O-])nc([NH2+]CC)[nH+]1,CCNc1nc(O)[nH+]c(NCC)n1,CCNc1nc(O)nc(NCC)[nH+]1,CCNc1nc(O)nc([NH2+]CC)n1,CC[NH2+]c1nc([O-])nc([NH2+]CC)n1	CCNc1nc([O-])nc([NH2+]CC)n1,CCNc1nc([O-])nc(NCC)[nH+]1,CCNc1nc(O)nc(NCC)n1	mol25789	CCNc1nc(O)nc(NCC)n1
10.31	AttenGpKa training set	0	-1	CCNc1nc([O-])nc([NH2+]CC)n1,CCNc1nc([O-])nc(NCC)[nH+]1,CCNc1nc(O)nc(NCC)n1	CCNc1nc([O-])nc(NCC)n1,CC[N-]c1nc(O)nc(NCC)n1	mol25789	CCNc1nc(O)nc(NCC)n1
3.71	AttenGpKa training set	1	0	CSc1nc(N)c(NC=O)c[nH+]1,CSc1ncc(NC=O)c([NH3+])n1,CSc1ncc(NC=O)c(N)[nH+]1	CSc1ncc(NC=O)c(N)n1	mol7067	CSc1ncc(NC=O)c(N)n1
6.02	AttenGpKa training set	1	0	C[NH2+]c1nc(C)nc(SC)c1N,CNc1nc(C)[nH+]c(SC)c1N,CNc1nc(C)nc(SC)c1[NH3+],CNc1[nH+]c(C)nc(SC)c1N	CNc1nc(C)nc(SC)c1N	mol7100	CNc1nc(C)nc(SC)c1N
5.41	AttenGpKa training set	1	0	CNc1c(C)nc(SC)nc1[NH3+],CNc1c(C)nc(SC)[nH+]c1N,CNc1c(N)nc(SC)[nH+]c1C,C[NH2+]c1c(C)nc(SC)nc1N	CNc1c(C)nc(SC)nc1N	mol7099	CNc1c(C)nc(SC)nc1N
4.88	AttenGpKa training set	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
6.6	AttenGpKa training set	0	-1	CCOc1nc(=O)[nH]cc1[N+](=O)[O-]	CCOc1nc(=O)[n-]cc1[N+](=O)[O-]	mol9738	CCOc1nc(=O)[nH]cc1[N+](=O)[O-]
3.56	AttenGpKa training set	1	0	c1ccc(CNc2nccc[nH+]2)cc1,c1ccc(C[NH2+]c2ncccn2)cc1	c1ccc(CNc2ncccn2)cc1	mol7128	c1ccc(CNc2ncccn2)cc1
4.0	AttenGpKa training set	1	0	C[NH2+]c1cc(Cl)nc(N(C)C)n1,CNc1cc(Cl)nc(N(C)C)[nH+]1,CNc1cc(Cl)[nH+]c(N(C)C)n1,CNc1cc(Cl)nc([NH+](C)C)n1	CNc1cc(Cl)nc(N(C)C)n1	mol7227	CNc1cc(Cl)nc(N(C)C)n1
4.03	AttenGpKa training set	1	0	C[NH2+]c1nc(Cl)cc(N(C)C)n1,CNc1nc(Cl)cc(N(C)C)[nH+]1,CNc1nc(Cl)cc([NH+](C)C)n1,CNc1nc(N(C)C)cc(Cl)[nH+]1	CNc1nc(Cl)cc(N(C)C)n1	mol7228	CNc1nc(Cl)cc(N(C)C)n1
4.6	AttenGpKa training set	1	0	Nc1nc(NCO)nc(NCO)[nH+]1,Nc1nc(NCO)nc([NH2+]CO)n1,[NH3+]c1nc(NCO)nc(NCO)n1,Nc1nc(NCO)[nH+]c(NCO)n1	Nc1nc(NCO)nc(NCO)n1	mol4264	Nc1nc(NCO)nc(NCO)n1
6.9	AttenGpKa training set	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
5.78	AttenGpKa training set	1	0	Nc1cnc(-c2ccccc2)nc1[NH3+],Nc1c[nH+]c(-c2ccccc2)nc1N,Nc1cnc(-c2ccccc2)[nH+]c1N,Nc1nc(-c2ccccc2)ncc1[NH3+]	Nc1cnc(-c2ccccc2)nc1N	mol25791	Nc1cnc(-c2ccccc2)nc1N
6.7	AttenGpKa training set	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
2.09	AttenGpKa training set	1	0	C[NH2+]c1ncc(Br)cn1,CNc1ncc(Br)c[nH+]1	CNc1ncc(Br)cn1	mol1342	CNc1ncc(Br)cn1
5.6	AttenGpKa training set	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
4.22	AttenGpKa training set	1	0	Nc1nc[nH+]c(N)c1Br,Nc1ncnc([NH3+])c1Br	Nc1ncnc(N)c1Br	mol4128	Nc1ncnc(N)c1Br
3.0	AttenGpKa training set	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	AttenGpKa training set	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
4.69	AttenGpKa training set	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
4.09	AttenGpKa training set	1	0	CCCCCCC[NH2+]c1ncccn1,CCCCCCCNc1nccc[nH+]1	CCCCCCCNc1ncccn1	mol4193	CCCCCCCNc1ncccn1
-2.0	AttenGpKa training set	1	0	COC(=O)c1ncc[nH+]c1C(=O)OC	COC(=O)c1nccnc1C(=O)OC	mol3978	COC(=O)c1nccnc1C(=O)OC
2.8	AttenGpKa training set	1	0	CCOC(=O)NCc1nccnc1[NH3+],CCOC(=O)NCc1[nH+]ccnc1N,CCOC(=O)NCc1ncc[nH+]c1N	CCOC(=O)NCc1nccnc1N	mol6775	CCOC(=O)NCc1nccnc1N
2.9	AttenGpKa training set	1	0	CNc1nc[nH+]c(N(C)C)c1[N+](=O)[O-],CNc1[nH+]cnc(N(C)C)c1[N+](=O)[O-],CNc1ncnc([NH+](C)C)c1[N+](=O)[O-],C[NH2+]c1ncnc(N(C)C)c1[N+](=O)[O-]	CNc1ncnc(N(C)C)c1[N+](=O)[O-]	mol7411	CNc1ncnc(N(C)C)c1[N+](=O)[O-]
3.43	AttenGpKa training set	1	0	CNc1nc(C)[nH+]c(NC)c1[N+](=O)[O-],CNc1nc(C)nc([NH2+]C)c1[N+](=O)[O-]	CNc1nc(C)nc(NC)c1[N+](=O)[O-]	mol7503	CNc1nc(C)nc(NC)c1[N+](=O)[O-]
4.15	AttenGpKa training set	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
4.95	AttenGpKa training set	1	0	CCNc1nc(O)nc(NC(C)C)[nH+]1,CCNc1nc([OH2+])nc(NC(C)C)n1,CC[NH2+]c1nc(O)nc(NC(C)C)n1,CC[NH2+]c1nc([O-])nc([NH2+]C(C)C)n1,CCNc1nc(O)[nH+]c(NC(C)C)n1,CC[NH2+]c1nc([O-])nc(NC(C)C)[nH+]1,CCNc1nc([O-])nc([NH2+]C(C)C)[nH+]1,CCNc1nc(NC(C)C)nc(O)[nH+]1,CCNc1nc(O)nc([NH2+]C(C)C)n1	CCNc1nc([O-])nc([NH2+]C(C)C)n1,CC[NH2+]c1nc([O-])nc(NC(C)C)n1,CCNc1nc([O-])nc(NC(C)C)[nH+]1,CCNc1nc(O)nc(NC(C)C)n1	mol25799	CCNc1nc(O)nc(NC(C)C)n1
10.39	AttenGpKa training set	0	-1	CCNc1nc([O-])nc([NH2+]C(C)C)n1,CC[NH2+]c1nc([O-])nc(NC(C)C)n1,CCNc1nc([O-])nc(NC(C)C)[nH+]1,CCNc1nc(O)nc(NC(C)C)n1	CCNc1nc([O-])nc(NC(C)C)n1,CC[N-]c1nc(O)nc(NC(C)C)n1,CCNc1nc(O)nc([N-]C(C)C)n1	mol25799	CCNc1nc(O)nc(NC(C)C)n1
3.69	AttenGpKa training set	1	0	CN(C)c1nc(Cl)cc([NH+](C)C)n1,CN(C)c1cc(Cl)nc([NH+](C)C)n1,CN(C)c1cc(Cl)nc(N(C)C)[nH+]1,CN(C)c1cc(Cl)[nH+]c(N(C)C)n1	CN(C)c1cc(Cl)nc(N(C)C)n1	mol7218	CN(C)c1cc(Cl)nc(N(C)C)n1
5.84	AttenGpKa training set	1	0	Cc1nc(-c2ccccc2)nc(N)c1[NH3+],Cc1[nH+]c(-c2ccccc2)nc(N)c1N,Cc1nc(-c2ccccc2)[nH+]c(N)c1N,Cc1nc(-c2ccccc2)nc([NH3+])c1N	Cc1nc(-c2ccccc2)nc(N)c1N	mol25802	Cc1nc(-c2ccccc2)nc(N)c1N
7.27	AttenGpKa training set	1	0	Nc1nc(N)c(Cc2ccccc2)c[nH+]1,Nc1nc([NH3+])ncc1Cc1ccccc1,Nc1ncc(Cc2ccccc2)c(N)[nH+]1,Nc1ncc(Cc2ccccc2)c([NH3+])n1	Nc1ncc(Cc2ccccc2)c(N)n1	mol7247	Nc1ncc(Cc2ccccc2)c(N)n1
7.4	AttenGpKa training set	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
3.35	AttenGpKa training set	1	0	Cc1nc(N)[nH+]c(C)c1Br,Cc1nc([NH3+])nc(C)c1Br	Cc1nc(N)nc(C)c1Br	mol1607	Cc1nc(N)nc(C)c1Br
2.1	AttenGpKa training set	1	0	CCNc1ncc(Br)c[nH+]1,CC[NH2+]c1ncc(Br)cn1	CCNc1ncc(Br)cn1	mol7161	CCNc1ncc(Br)cn1
1.65	AttenGpKa training set	1	0	CCNc1nc(Cl)nc([NH2+]CC)n1,CCNc1nc(Cl)[nH+]c(NCC)n1,CCNc1nc(Cl)nc(NCC)[nH+]1	CCNc1nc(Cl)nc(NCC)n1	mol25807	CCNc1nc(Cl)nc(NCC)n1
6.79	AttenGpKa training set	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
5.74	AttenGpKa training set	1	0	C[NH2+]c1ncc(Br)c(N)n1,CNc1ncc(Br)c(N)[nH+]1,CNc1nc(N)c(Br)c[nH+]1,CNc1ncc(Br)c([NH3+])n1	CNc1ncc(Br)c(N)n1	mol7008	CNc1ncc(Br)c(N)n1
6.23	AttenGpKa training set	1	0	CNc1nc(N)[nH+]cc1Br,CNc1[nH+]c(N)ncc1Br,C[NH2+]c1nc(N)ncc1Br,CNc1nc([NH3+])ncc1Br	CNc1nc(N)ncc1Br	mol7007	CNc1nc(N)ncc1Br
1.0	AttenGpKa training set	1	0	C[NH2+]c1nc(C)nc(Cl)c1[N+](=O)[O-],CNc1[nH+]c(C)nc(Cl)c1[N+](=O)[O-],CNc1nc(C)[nH+]c(Cl)c1[N+](=O)[O-]	CNc1nc(C)nc(Cl)c1[N+](=O)[O-]	mol25808	CNc1nc(C)nc(Cl)c1[N+](=O)[O-]
6.26	AttenGpKa training set	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	AttenGpKa training set	1	0	Nc1cc(Oc2ccccc2)nc(N)[nH+]1,Nc1cc(Oc2ccccc2)nc([NH3+])n1,Nc1nc([NH3+])cc(Oc2ccccc2)n1,Nc1cc(Oc2ccccc2)[nH+]c(N)n1	Nc1cc(Oc2ccccc2)nc(N)n1	mol7313	Nc1cc(Oc2ccccc2)nc(N)n1
4.65	AttenGpKa training set	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
2.0	AttenGpKa training set	0	-1	CSc1nc([O-])c([N+](=O)[O-])c(O)[nH+]1,CSc1nc(O)c([N+](=O)[O-])c(O)n1	CSc1nc([O-])c([N+](=O)[O-])c(O)n1	mol25809	CSc1nc(O)c([N+](=O)[O-])c(O)n1
2.8	AttenGpKa training set	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
3.96	AttenGpKa training set	1	0	[NH3+]c1nc(O)nc(Nc2ccccc2)n1,Nc1nc(O)nc(Nc2ccccc2)[nH+]1,[NH3+]c1nc([O-])nc([NH2+]c2ccccc2)n1,[NH3+]c1nc([O-])nc(Nc2ccccc2)[nH+]1,Nc1nc(O)[nH+]c(Nc2ccccc2)n1,Nc1nc([OH2+])nc(Nc2ccccc2)n1,Nc1nc(O)nc([NH2+]c2ccccc2)n1,Nc1nc(Nc2ccccc2)nc(O)[nH+]1,Nc1nc([O-])nc([NH2+]c2ccccc2)[nH+]1	Nc1nc([O-])nc([NH2+]c2ccccc2)n1,Nc1nc(O)nc(Nc2ccccc2)n1,[NH3+]c1nc([O-])nc(Nc2ccccc2)n1,Nc1nc([O-])nc(Nc2ccccc2)[nH+]1	mol25810	Nc1nc(O)nc(Nc2ccccc2)n1
9.48	AttenGpKa training set	0	-1	Nc1nc([O-])nc([NH2+]c2ccccc2)n1,Nc1nc(O)nc(Nc2ccccc2)n1,[NH3+]c1nc([O-])nc(Nc2ccccc2)n1,Nc1nc([O-])nc(Nc2ccccc2)[nH+]1	Nc1nc([O-])nc(Nc2ccccc2)n1,[NH-]c1nc(O)nc(Nc2ccccc2)n1,Nc1nc(O)nc([N-]c2ccccc2)n1	mol25810	Nc1nc(O)nc(Nc2ccccc2)n1
3.14	AttenGpKa training set	1	0	[NH3+]c1ncc(-c2ccc(Cl)cc2)cn1,Nc1ncc(-c2ccc(Cl)cc2)c[nH+]1	Nc1ncc(-c2ccc(Cl)cc2)cn1	mol7023	Nc1ncc(-c2ccc(Cl)cc2)cn1
3.6	AttenGpKa training set	0	-1	CNc1ncc(C(=O)[O-])[nH+]c1N(C)C=O,CNc1ncc(C(=O)O)nc1N(C)C=O,C[NH2+]c1ncc(C(=O)[O-])nc1N(C)C=O,CNc1[nH+]cc(C(=O)[O-])nc1N(C)C=O	C[N-]c1ncc(C(=O)O)nc1N(C)C=O,CNc1ncc(C(=O)[O-])nc1N(C)C=O	mol25812	CNc1ncc(C(=O)O)nc1N(C)C=O
5.84	AttenGpKa training set	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
4.2	AttenGpKa training set	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
5.01	AttenGpKa training set	1	0	CC(C)Nc1nc(O)nc(NC(C)C)[nH+]1,CC(C)Nc1nc([O-])nc([NH2+]C(C)C)[nH+]1,CC(C)Nc1nc(O)[nH+]c(NC(C)C)n1,CC(C)[NH2+]c1nc([O-])nc([NH2+]C(C)C)n1,CC(C)Nc1nc(O)nc([NH2+]C(C)C)n1	CC(C)Nc1nc([O-])nc(NC(C)C)[nH+]1,CC(C)Nc1nc(O)nc(NC(C)C)n1,CC(C)Nc1nc([O-])nc([NH2+]C(C)C)n1	mol7634	CC(C)Nc1nc(O)nc(NC(C)C)n1
10.5	AttenGpKa training set	0	-1	CC(C)Nc1nc([O-])nc(NC(C)C)[nH+]1,CC(C)Nc1nc(O)nc(NC(C)C)n1,CC(C)Nc1nc([O-])nc([NH2+]C(C)C)n1	CC(C)Nc1nc([O-])nc(NC(C)C)n1	mol7634	CC(C)Nc1nc(O)nc(NC(C)C)n1
5.2	AttenGpKa training set	1	0	CC[NH2+]c1nc([O-])nc([NH2+]C(C)(C)C)n1,CCNc1nc(O)nc(NC(C)(C)C)[nH+]1,CC[NH2+]c1nc([O-])nc(NC(C)(C)C)[nH+]1,CC[NH2+]c1nc(O)nc(NC(C)(C)C)n1,CCNc1nc(O)[nH+]c(NC(C)(C)C)n1,CCNc1nc(NC(C)(C)C)nc(O)[nH+]1,CCNc1nc([OH2+])nc(NC(C)(C)C)n1,CCNc1nc([O-])nc([NH2+]C(C)(C)C)[nH+]1,CCNc1nc(O)nc([NH2+]C(C)(C)C)n1	CCNc1nc([O-])nc([NH2+]C(C)(C)C)n1,CCNc1nc(O)nc(NC(C)(C)C)n1,CC[NH2+]c1nc([O-])nc(NC(C)(C)C)n1,CCNc1nc([O-])nc(NC(C)(C)C)[nH+]1	mol25813	CCNc1nc(O)nc(NC(C)(C)C)n1
10.88	AttenGpKa training set	0	-1	CCNc1nc([O-])nc([NH2+]C(C)(C)C)n1,CCNc1nc(O)nc(NC(C)(C)C)n1,CC[NH2+]c1nc([O-])nc(NC(C)(C)C)n1,CCNc1nc([O-])nc(NC(C)(C)C)[nH+]1	CC[N-]c1nc(O)nc(NC(C)(C)C)n1,CCNc1nc(O)nc([N-]C(C)(C)C)n1,CCNc1nc([O-])nc(NC(C)(C)C)n1	mol25813	CCNc1nc(O)nc(NC(C)(C)C)n1
3.92	AttenGpKa training set	1	0	CNc1nc(C)[nH+]c(SC)c1NC=O,CNc1[nH+]c(C)nc(SC)c1NC=O,C[NH2+]c1nc(C)nc(SC)c1NC=O	CNc1nc(C)nc(SC)c1NC=O	mol7457	CNc1nc(C)nc(SC)c1NC=O
4.02	AttenGpKa training set	1	0	CSc1nc(C)c(NC(C)=O)c([NH3+])n1,CSc1nc(N)c(NC(C)=O)c(C)[nH+]1,CSc1nc(C)c(NC(C)=O)c(N)[nH+]1	CSc1nc(C)c(NC(C)=O)c(N)n1	mol7102	CSc1nc(C)c(NC(C)=O)c(N)n1
3.93	AttenGpKa training set	1	0	CNc1nc(NC(C)C)[nH+]c(SC)n1,C[NH2+]c1nc(NC(C)C)nc(SC)n1,CNc1nc(SC)nc(NC(C)C)[nH+]1,CNc1nc([NH2+]C(C)C)nc(SC)n1,CNc1nc(NC(C)C)nc(SC)[nH+]1	CNc1nc(NC(C)C)nc(SC)n1	mol25814	CNc1nc(NC(C)C)nc(SC)n1
4.63	AttenGpKa training set	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
5.11	AttenGpKa training set	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
5.18	AttenGpKa training set	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
7.62	AttenGpKa training set	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
3.57	AttenGpKa training set	1	0	C[NH2+]c1nc(C)c(Br)c(C)n1,CNc1nc(C)c(Br)c(C)[nH+]1	CNc1nc(C)c(Br)c(C)n1	mol1917	CNc1nc(C)c(Br)c(C)n1
0.51	AttenGpKa training set	1	0	O=C(c1ccccc1)c1ncc([N+](=O)[O-])c[nH+]1	O=C(c1ccccc1)c1ncc([N+](=O)[O-])cn1	mol25816	O=C(c1ccccc1)c1ncc([N+](=O)[O-])cn1
1.68	AttenGpKa training set	1	0	CCNc1nc(Cl)[nH+]c(NC(C)C)n1,CCNc1nc(NC(C)C)nc(Cl)[nH+]1,CCNc1nc(Cl)nc([NH2+]C(C)C)n1,CCNc1nc(Cl)nc(NC(C)C)[nH+]1,CC[NH2+]c1nc(Cl)nc(NC(C)C)n1	CCNc1nc(Cl)nc(NC(C)C)n1	mol13311	CCNc1nc(Cl)nc(NC(C)C)n1
2.93	AttenGpKa training set	1	0	CNc1nccnc1-c1nc(C)cc(C)[nH+]1,CNc1ncc[nH+]c1-c1nc(C)cc(C)n1,CNc1[nH+]ccnc1-c1nc(C)cc(C)n1,C[NH2+]c1nccnc1-c1nc(C)cc(C)n1	CNc1nccnc1-c1nc(C)cc(C)n1	mol3988	CNc1nccnc1-c1nc(C)cc(C)n1
6.17	AttenGpKa training set	1	0	CN(C)c1ncc(Br)c(N)[nH+]1,C[NH+](C)c1ncc(Br)c(N)n1,CN(C)c1nc(N)c(Br)c[nH+]1,CN(C)c1ncc(Br)c([NH3+])n1	CN(C)c1ncc(Br)c(N)n1	mol7002	CN(C)c1ncc(Br)c(N)n1
5.98	AttenGpKa training set	1	0	CN(C)c1nc(N)[nH+]cc1Br,CN(C)c1nc([NH3+])ncc1Br,C[NH+](C)c1nc(N)ncc1Br,CN(C)c1[nH+]c(N)ncc1Br	CN(C)c1nc(N)ncc1Br	mol7001	CN(C)c1nc(N)ncc1Br
4.0	AttenGpKa training set	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
6.47	AttenGpKa training set	1	0	Cc1[nH+]c(N)nc(N)c1Oc1ccccc1,Cc1nc(N)nc([NH3+])c1Oc1ccccc1,Cc1nc([NH3+])nc(N)c1Oc1ccccc1,Cc1nc(N)[nH+]c(N)c1Oc1ccccc1	Cc1nc(N)nc(N)c1Oc1ccccc1	mol7307	Cc1nc(N)nc(N)c1Oc1ccccc1
6.7	AttenGpKa training set	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	AttenGpKa training set	1	0	Nc1nc([NH3+])ncc1-c1ccc(Cl)cc1,Nc1ncc(-c2ccc(Cl)cc2)c([NH3+])n1,Nc1ncc(-c2ccc(Cl)cc2)c(N)[nH+]1,Nc1nc(N)c(-c2ccc(Cl)cc2)c[nH+]1	Nc1ncc(-c2ccc(Cl)cc2)c(N)n1	mol7265	Nc1ncc(-c2ccc(Cl)cc2)c(N)n1
6.07	AttenGpKa training set	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
7.2	AttenGpKa training set	0	-1	O=c1cc(Sc2cc(=O)nc[nH]2)[nH]cn1	O=c1cc(Sc2cc(=O)nc[nH]2)[n-]cn1	mol10735	O=c1cc(Sc2cc(=O)nc[nH]2)[nH]cn1
8.48	AttenGpKa training set	0	-1	O=c1cc(Sc2cc(=O)nc[nH]2)[nH]cn1	O=c1cc(Sc2cc(=O)nc[nH]2)[n-]cn1	mol10735	O=c1cc(Sc2cc(=O)nc[nH]2)[nH]cn1
3.19	AttenGpKa training set	1	0	Nc1[nH+]c(O)ncc1NC(=O)C(F)(F)F,Nc1nc(O)[nH+]cc1NC(=O)C(F)(F)F,Nc1nc([OH2+])ncc1NC(=O)C(F)(F)F,[NH3+]c1nc(O)ncc1NC(=O)C(F)(F)F,Nc1nc(O)ncc1NC(=[OH+])C(F)(F)F	Nc1nc(O)ncc1NC(=O)C(F)(F)F,[NH3+]c1nc([O-])ncc1NC(=O)C(F)(F)F	mol25818	Nc1nc(O)ncc1NC(=O)C(F)(F)F
7.58	AttenGpKa training set	0	-1	Nc1nc(O)ncc1NC(=O)C(F)(F)F,[NH3+]c1nc([O-])ncc1NC(=O)C(F)(F)F	Nc1nc([O-])ncc1NC(=O)C(F)(F)F,Nc1nc(O)ncc1[N-]C(=O)C(F)(F)F,[NH-]c1nc(O)ncc1NC(=O)C(F)(F)F	mol25818	Nc1nc(O)ncc1NC(=O)C(F)(F)F
12.77	AttenGpKa training set	-1	-2	Nc1nc([O-])ncc1NC(=O)C(F)(F)F,Nc1nc(O)ncc1[N-]C(=O)C(F)(F)F,[NH-]c1nc(O)ncc1NC(=O)C(F)(F)F	[NH-]c1nc([O-])ncc1NC(=O)C(F)(F)F,Nc1nc([O-])ncc1[N-]C(=O)C(F)(F)F,[NH-]c1nc(O)ncc1[N-]C(=O)C(F)(F)F	mol25818	Nc1nc(O)ncc1NC(=O)C(F)(F)F
7.5	AttenGpKa training set	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
9.55	AttenGpKa training set	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
6.85	AttenGpKa training set	2	1	CCN(CC)CCNc1nc([NH3+])cc(C)[nH+]1,CCN(CC)CC[NH2+]c1nc(C)cc(N)[nH+]1,CCN(CC)CCNc1nc(C)cc([NH3+])[nH+]1,CC[NH+](CC)CC[NH2+]c1nc(C)cc(N)n1,CCN(CC)CCNc1[nH+]c(C)cc(N)[nH+]1,CC[NH+](CC)CCNc1nc(C)cc(N)[nH+]1,CC[NH+](CC)CCNc1nc(C)cc([NH3+])n1,CCN(CC)CC[NH2+]c1nc(N)cc(C)[nH+]1,CC[NH+](CC)CCNc1nc(N)cc(C)[nH+]1,CCN(CC)CC[NH2+]c1nc(C)cc([NH3+])n1	CCN(CC)CCNc1nc(C)cc([NH3+])n1,CCN(CC)CCNc1nc(N)cc(C)[nH+]1,CCN(CC)CC[NH2+]c1nc(C)cc(N)n1,CCN(CC)CCNc1nc(C)cc(N)[nH+]1,CC[NH+](CC)CCNc1nc(C)cc(N)n1	mol4069	CCN(CC)CCNc1nc(C)cc(N)n1
9.8	AttenGpKa training set	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
2.61	AttenGpKa training set	1	0	CCOC(=O)C(=O)NCc1nccnc1[NH3+],CCOC(=[OH+])C(=O)NCc1nccnc1N,CCOC(=O)C(=[OH+])NCc1nccnc1N,CCOC(=O)C(=O)NCc1ncc[nH+]c1N,CCOC(=O)C(=O)NCc1[nH+]ccnc1N	CCOC(=O)C(=O)NCc1nccnc1N	mol25820	CCOC(=O)C(=O)NCc1nccnc1N
4.0	AttenGpKa training set	1	0	CC[NH2+]c1nc(N[C@H](C)CC)nc(OC)n1,CCNc1nc(OC)nc(N[C@H](C)CC)[nH+]1,CCNc1nc(N[C@H](C)CC)nc(OC)[nH+]1,CCNc1nc(N[C@H](C)CC)[nH+]c(OC)n1,CCNc1nc([NH2+][C@H](C)CC)nc(OC)n1	CCNc1nc(N[C@H](C)CC)nc(OC)n1	mol25821	CCNc1nc(NC(C)CC)nc(OC)n1
4.2	AttenGpKa training set	1	0	CCNc1nc(NC(C)(C)C)nc(OC)[nH+]1,CCNc1nc(NC(C)(C)C)[nH+]c(OC)n1,CCNc1nc(OC)nc(NC(C)(C)C)[nH+]1,CCNc1nc([NH2+]C(C)(C)C)nc(OC)n1,CC[NH2+]c1nc(NC(C)(C)C)nc(OC)n1	CCNc1nc(NC(C)(C)C)nc(OC)n1	mol25822	CCNc1nc(NC(C)(C)C)nc(OC)n1
4.17	AttenGpKa training set	1	0	CNc1nc(SC)nc([NH2+]C)c1NC=O,CNc1nc(SC)[nH+]c(NC)c1NC=O	CNc1nc(SC)nc(NC)c1NC=O	mol7456	CNc1nc(SC)nc(NC)c1NC=O
1.6	AttenGpKa training set	1	0	CC(C)Nc1nc(Cl)[nH+]c(NC2CC2)n1,CC(C)Nc1nc(NC2CC2)nc(Cl)[nH+]1,CC(C)Nc1nc(Cl)nc(NC2CC2)[nH+]1,CC(C)Nc1nc(Cl)nc([NH2+]C2CC2)n1,CC(C)[NH2+]c1nc(Cl)nc(NC2CC2)n1	CC(C)Nc1nc(Cl)nc(NC2CC2)n1	mol25823	CC(C)Nc1nc(Cl)nc(NC2CC2)n1
4.1	AttenGpKa training set	1	0	CCNc1nc(NC(C)C)[nH+]c(SC)n1,CC[NH2+]c1nc(NC(C)C)nc(SC)n1,CCNc1nc(SC)nc(NC(C)C)[nH+]1,CCNc1nc([NH2+]C(C)C)nc(SC)n1,CCNc1nc(NC(C)C)nc(SC)[nH+]1	CCNc1nc(NC(C)C)nc(SC)n1	mol25824	CCNc1nc(NC(C)C)nc(SC)n1
1.55	AttenGpKa training set	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-]
2.0	AttenGpKa training set	1	0	CCNc1nc(Cl)nc([NH2+]C(C)(C)C)n1,CCNc1nc(Cl)nc(NC(C)(C)C)[nH+]1,CC[NH2+]c1nc(Cl)nc(NC(C)(C)C)n1,CCNc1nc(NC(C)(C)C)nc(Cl)[nH+]1,CCNc1nc(Cl)[nH+]c(NC(C)(C)C)n1	CCNc1nc(Cl)nc(NC(C)(C)C)n1	mol25827	CCNc1nc(Cl)nc(NC(C)(C)C)n1
6.49	AttenGpKa training set	1	0	CNc1nc([NH+](C)C)ncc1Br,CNc1[nH+]c(N(C)C)ncc1Br,CNc1nc(N(C)C)[nH+]cc1Br,C[NH2+]c1nc(N(C)C)ncc1Br	CNc1nc(N(C)C)ncc1Br	mol7157	CNc1nc(N(C)C)ncc1Br
6.12	AttenGpKa training set	1	0	CNc1nc(N(C)C)c(Br)c[nH+]1,CNc1ncc(Br)c(N(C)C)[nH+]1,C[NH2+]c1ncc(Br)c(N(C)C)n1,CNc1ncc(Br)c([NH+](C)C)n1	CNc1ncc(Br)c(N(C)C)n1	mol7158	CNc1ncc(Br)c(N(C)C)n1
7.26	AttenGpKa training set	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
6.6	AttenGpKa training set	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
7.17	AttenGpKa training set	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
1.95	AttenGpKa training set	2	1	CCc1[nH+]c(C(C)(C)C)[nH+]c(C(C)(C)C)c1C	CCc1[nH+]c(C(C)(C)C)nc(C(C)(C)C)c1C,CCc1nc(C(C)(C)C)[nH+]c(C(C)(C)C)c1C	mol25829	CCc1nc(C(C)(C)C)nc(C(C)(C)C)c1C
6.47	AttenGpKa training set	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
3.97	AttenGpKa training set	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
1.9	AttenGpKa training set	3	2	Nc1nc(N)[nH+]c(Nc2nc(N)[nH+]c(N)[nH+]2)n1,Nc1nc(Nc2nc(N)[nH+]c([NH3+])n2)nc(N)[nH+]1,Nc1nc(N)nc([NH2+]c2nc([NH3+])nc([NH3+])n2)n1,Nc1nc([NH2+]c2nc(N)[nH+]c(N)n2)nc(N)[nH+]1,Nc1nc(N)nc(Nc2nc(N)[nH+]c([NH3+])[nH+]2)n1,Nc1nc(Nc2nc([NH3+])nc([NH3+])n2)nc(N)[nH+]1,Nc1nc(N)nc([NH2+]c2nc(N)[nH+]c([NH3+])n2)n1,Nc1nc(N)nc([NH2+]c2nc(N)nc([NH3+])[nH+]2)n1,Nc1nc(Nc2nc(N)[nH+]c(N)[nH+]2)nc(N)[nH+]1,Nc1nc(N)nc(Nc2nc([NH3+])[nH+]c(N)[nH+]2)n1,Nc1nc(N)nc(Nc2[nH+]c(N)[nH+]c(N)[nH+]2)n1,Nc1nc([NH3+])[nH+]c(Nc2nc(N)[nH+]c(N)n2)n1,Nc1nc(N)[nH+]c(Nc2nc([NH3+])nc(N)[nH+]2)n1,Nc1nc(N)[nH+]c(Nc2nc([NH3+])nc([NH3+])n2)n1,Nc1nc([NH3+])nc(Nc2[nH+]c(N)nc(N)[nH+]2)n1,Nc1nc(N)nc([NH2+]c2nc([NH3+])nc(N)[nH+]2)n1,Nc1nc(N)nc(Nc2nc([NH3+])[nH+]c([NH3+])n2)n1,Nc1nc([NH3+])nc(Nc2nc([NH3+])nc(N)[nH+]2)n1,Nc1nc(N)nc([NH2+]c2nc(N)[nH+]c(N)[nH+]2)n1,Nc1nc([NH3+])nc([NH2+]c2nc(N)[nH+]c(N)n2)n1,Nc1nc(N)nc(Nc2[nH+]c(N)nc([NH3+])[nH+]2)n1,Nc1nc(N)[nH+]c([NH2+]c2nc(N)nc(N)[nH+]2)n1,Nc1nc(Nc2[nH+]c(N)nc(N)[nH+]2)nc(N)[nH+]1,Nc1nc(N)nc([NH2+]c2[nH+]c(N)nc(N)[nH+]2)n1,Nc1nc(N)nc(Nc2nc([NH3+])nc([NH3+])[nH+]2)n1,Nc1nc([NH3+])nc(Nc2nc(N)[nH+]c([NH3+])n2)n1,Nc1nc([NH3+])nc(Nc2nc([NH3+])nc([NH3+])n2)n1,Nc1nc(N)[nH+]c(Nc2[nH+]c(N)nc(N)[nH+]2)n1,Nc1nc(N)[nH+]c(Nc2nc(N)[nH+]c([NH3+])n2)n1,Nc1nc(N)[nH+]c(Nc2nc(N)nc([NH3+])[nH+]2)n1,Nc1nc(Nc2nc([NH3+])nc(N)[nH+]2)nc(N)[nH+]1,Nc1nc([NH3+])nc(Nc2nc(N)[nH+]c(N)[nH+]2)n1	Nc1nc(N)nc(Nc2nc(N)[nH+]c(N)[nH+]2)n1,Nc1nc(N)nc([NH2+]c2nc(N)[nH+]c(N)n2)n1,Nc1nc(N)nc(Nc2nc(N)nc([NH3+])[nH+]2)n1,Nc1nc(N)nc([NH2+]c2nc(N)nc(N)[nH+]2)n1,Nc1nc([NH3+])nc(Nc2nc(N)[nH+]c(N)n2)n1,Nc1nc(N)nc(Nc2nc([NH3+])nc([NH3+])n2)n1,Nc1nc([NH3+])nc(Nc2nc(N)nc([NH3+])n2)n1,Nc1nc(Nc2nc(N)[nH+]c(N)n2)nc(N)[nH+]1,Nc1nc(N)nc([NH2+]c2nc(N)nc([NH3+])n2)n1,Nc1nc([NH3+])nc(Nc2nc(N)nc(N)[nH+]2)n1,Nc1nc(N)nc(Nc2nc([NH3+])nc(N)[nH+]2)n1,Nc1nc(N)nc(Nc2nc(N)[nH+]c([NH3+])n2)n1,Nc1nc(N)[nH+]c(Nc2nc(N)nc(N)[nH+]2)n1,Nc1nc(N)nc(Nc2[nH+]c(N)nc(N)[nH+]2)n1,Nc1nc(N)[nH+]c(Nc2nc(N)[nH+]c(N)n2)n1	mol7621	Nc1nc(N)nc(Nc2nc(N)nc(N)n2)n1
3.06	AttenGpKa training set	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	AttenGpKa training set	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
6.16	AttenGpKa training set	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
7.9	AttenGpKa training set	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
9.7	AttenGpKa training set	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
6.28	AttenGpKa training set	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
4.3	AttenGpKa training set	1	0	CCNc1nc(NC(C)(C)C)[nH+]c(SC)n1,CCNc1nc(NC(C)(C)C)nc(SC)[nH+]1,CCNc1nc([NH2+]C(C)(C)C)nc(SC)n1,CC[NH2+]c1nc(NC(C)(C)C)nc(SC)n1,CCNc1nc(SC)nc(NC(C)(C)C)[nH+]1	CCNc1nc(NC(C)(C)C)nc(SC)n1	mol25831	CCNc1nc(NC(C)(C)C)nc(SC)n1
4.1	AttenGpKa training set	1	0	CSc1nc(NC(C)C)nc(NC(C)C)[nH+]1,CSc1nc(NC(C)C)[nH+]c(NC(C)C)n1,CSc1nc(NC(C)C)nc([NH2+]C(C)C)n1	CSc1nc(NC(C)C)nc(NC(C)C)n1	mol7615	CSc1nc(NC(C)C)nc(NC(C)C)n1
4.02	AttenGpKa training set	1	0	CC(C)Nc1nc(Nc2ccccc2)nc(O)[nH+]1,CC(C)Nc1nc([O-])nc([NH2+]c2ccccc2)[nH+]1,CC(C)Nc1nc(O)nc([NH2+]c2ccccc2)n1,CC(C)[NH2+]c1nc(O)nc(Nc2ccccc2)n1,CC(C)Nc1nc(O)nc(Nc2ccccc2)[nH+]1,CC(C)Nc1nc(O)[nH+]c(Nc2ccccc2)n1,CC(C)[NH2+]c1nc([O-])nc([NH2+]c2ccccc2)n1,CC(C)Nc1nc([OH2+])nc(Nc2ccccc2)n1,CC(C)[NH2+]c1nc([O-])nc(Nc2ccccc2)[nH+]1	CC(C)Nc1nc([O-])nc([NH2+]c2ccccc2)n1,CC(C)Nc1nc(O)nc(Nc2ccccc2)n1,CC(C)Nc1nc([O-])nc(Nc2ccccc2)[nH+]1,CC(C)[NH2+]c1nc([O-])nc(Nc2ccccc2)n1	mol25832	CC(C)Nc1nc(O)nc(Nc2ccccc2)n1
9.49	AttenGpKa training set	0	-1	CC(C)Nc1nc([O-])nc([NH2+]c2ccccc2)n1,CC(C)Nc1nc(O)nc(Nc2ccccc2)n1,CC(C)Nc1nc([O-])nc(Nc2ccccc2)[nH+]1,CC(C)[NH2+]c1nc([O-])nc(Nc2ccccc2)n1	CC(C)Nc1nc(O)nc([N-]c2ccccc2)n1,CC(C)Nc1nc([O-])nc(Nc2ccccc2)n1,CC(C)[N-]c1nc(O)nc(Nc2ccccc2)n1	mol25832	CC(C)Nc1nc(O)nc(Nc2ccccc2)n1
4.58	AttenGpKa training set	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
4.93	AttenGpKa training set	2	1	Nc1nc([NH3+])ncc1/N=[NH+]/c1ccc(Cl)cc1,Nc1ncc(/[NH+]=N/c2ccc(Cl)cc2)c([NH3+])n1,Nc1ncc(/[NH+]=[NH+]/c2ccc(Cl)cc2)c(N)n1,Nc1[nH+]c([NH3+])ncc1/N=N/c1ccc(Cl)cc1,Nc1ncc(/N=N/c2ccc(Cl)cc2)c([NH3+])[nH+]1,Nc1nc([NH3+])ncc1/[NH+]=N/c1ccc(Cl)cc1,[NH3+]c1ncc(/N=N/c2ccc(Cl)cc2)c([NH3+])n1,Nc1[nH+]cc(/N=N/c2ccc(Cl)cc2)c(N)[nH+]1,Nc1nc(N)c(/[NH+]=N/c2ccc(Cl)cc2)c[nH+]1,Nc1nc([NH3+])[nH+]cc1/N=N/c1ccc(Cl)cc1,Nc1nc([NH3+])c(/N=N/c2ccc(Cl)cc2)c[nH+]1,Nc1nc(N)c(/N=[NH+]/c2ccc(Cl)cc2)c[nH+]1,Nc1ncc(/N=[NH+]/c2ccc(Cl)cc2)c(N)[nH+]1,Nc1ncc(/[NH+]=N/c2ccc(Cl)cc2)c(N)[nH+]1,Nc1ncc(/N=[NH+]/c2ccc(Cl)cc2)c([NH3+])n1	Nc1nc([NH3+])ncc1/N=N/c1ccc(Cl)cc1,Nc1ncc(/N=N/c2ccc(Cl)cc2)c([NH3+])n1,Nc1ncc(/N=[NH+]/c2ccc(Cl)cc2)c(N)n1,Nc1nc(N)c(/N=N/c2ccc(Cl)cc2)c[nH+]1,Nc1ncc(/N=N/c2ccc(Cl)cc2)c(N)[nH+]1	mol25833	Nc1ncc(/N=N/c2ccc(Cl)cc2)c(N)n1
5.94	AttenGpKa training set	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
7.58	AttenGpKa training set	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
7.175	AttenGpKa training set	1	0	CCc1[nH+]c(N)nc(N)c1-c1ccc(Cl)cc1,CCc1nc([NH3+])nc(N)c1-c1ccc(Cl)cc1,CCc1nc(N)[nH+]c(N)c1-c1ccc(Cl)cc1,CCc1nc(N)nc([NH3+])c1-c1ccc(Cl)cc1	CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1	mol7266	CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
1.23	AttenGpKa training set	2	1	CCc1[nH+]c([NH3+])nc(N)c1-c1ccc(Cl)cc1,CCc1nc([NH3+])nc([NH3+])c1-c1ccc(Cl)cc1,CCc1nc(N)[nH+]c([NH3+])c1-c1ccc(Cl)cc1,CCc1nc([NH3+])[nH+]c(N)c1-c1ccc(Cl)cc1,CCc1[nH+]c(N)[nH+]c(N)c1-c1ccc(Cl)cc1,CCc1[nH+]c(N)nc([NH3+])c1-c1ccc(Cl)cc1	CCc1[nH+]c(N)nc(N)c1-c1ccc(Cl)cc1,CCc1nc([NH3+])nc(N)c1-c1ccc(Cl)cc1,CCc1nc(N)[nH+]c(N)c1-c1ccc(Cl)cc1,CCc1nc(N)nc([NH3+])c1-c1ccc(Cl)cc1	mol7266	CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
1.07	AttenGpKa training set	2	1	CC(C)(C)c1cc(C(C)(C)C)[nH+]c(C(C)(C)C)[nH+]1	CC(C)(C)c1cc(C(C)(C)C)[nH+]c(C(C)(C)C)n1	mol25834	CC(C)(C)c1cc(C(C)(C)C)nc(C(C)(C)C)n1
5.02	AttenGpKa training set	1	0	Nc1cc(Sc2ccc(Cl)cc2)nc([NH3+])n1,Nc1cc(Sc2ccc(Cl)cc2)[nH+]c(N)n1,Nc1nc([NH3+])cc(Sc2ccc(Cl)cc2)n1,Nc1cc(Sc2ccc(Cl)cc2)nc(N)[nH+]1	Nc1cc(Sc2ccc(Cl)cc2)nc(N)n1	mol7272	Nc1cc(Sc2ccc(Cl)cc2)nc(N)n1
5.7	AttenGpKa training set	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
3.25	AttenGpKa training set	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
3.81	AttenGpKa training set	1	0	CCSc1nc(NC(C)C)nc([NH2+]C(C)C)n1,CCSc1nc(NC(C)C)[nH+]c(NC(C)C)n1,CCSc1nc(NC(C)C)nc(NC(C)C)[nH+]1	CCSc1nc(NC(C)C)nc(NC(C)C)n1	mol25835	CCSc1nc(NC(C)C)nc(NC(C)C)n1
4.0	AttenGpKa training set	1	0	CCNc1nc(SC)nc(N[C@@H](C)C(C)C)[nH+]1,CCNc1nc([NH2+][C@@H](C)C(C)C)nc(SC)n1,CCNc1nc(N[C@@H](C)C(C)C)[nH+]c(SC)n1,CCNc1nc(N[C@@H](C)C(C)C)nc(SC)[nH+]1,CC[NH2+]c1nc(N[C@@H](C)C(C)C)nc(SC)n1	CCNc1nc(N[C@@H](C)C(C)C)nc(SC)n1	mol25836	CCNc1nc(NC(C)C(C)C)nc(SC)n1
5.2	AttenGpKa training set	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
3.6	AttenGpKa training set	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
7.71	AttenGpKa training set	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
7.35	AttenGpKa training set	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
1.68	AttenGpKa training set	2	1	CCCc1[nH+]c(C(C)(C)C)[nH+]c(C(C)(C)C)c1CC	CCCc1nc(C(C)(C)C)[nH+]c(C(C)(C)C)c1CC,CCCc1[nH+]c(C(C)(C)C)nc(C(C)(C)C)c1CC	mol25837	CCCc1nc(C(C)(C)C)nc(C(C)(C)C)c1CC
4.24	AttenGpKa training set	1	0	COc1ccc(Nc2nc(N)[nH+]c(O)n2)cc1OC,COc1ccc([NH2+]c2nc(N)nc(O)n2)cc1OC,COc1ccc(Nc2nc([O-])nc([NH3+])[nH+]2)cc1OC,COc1ccc(Nc2nc(N)nc(O)[nH+]2)cc1OC,COc1ccc(Nc2nc(O)nc(N)[nH+]2)cc1OC,COc1ccc(Nc2nc(N)nc([OH2+])n2)cc1OC,COc1ccc([NH2+]c2nc([NH3+])nc([O-])n2)cc1OC,COc1ccc([NH2+]c2nc([O-])nc(N)[nH+]2)cc1OC,COc1ccc(Nc2nc([NH3+])nc(O)n2)cc1OC	COc1ccc(Nc2nc([O-])nc(N)[nH+]2)cc1OC,COc1ccc(Nc2nc([NH3+])nc([O-])n2)cc1OC,COc1ccc(Nc2nc(N)nc(O)n2)cc1OC,COc1ccc([NH2+]c2nc(N)nc([O-])n2)cc1OC	mol25838	COc1ccc(Nc2nc(N)nc(O)n2)cc1OC
9.78	AttenGpKa training set	0	-1	COc1ccc(Nc2nc([O-])nc(N)[nH+]2)cc1OC,COc1ccc(Nc2nc([NH3+])nc([O-])n2)cc1OC,COc1ccc(Nc2nc(N)nc(O)n2)cc1OC,COc1ccc([NH2+]c2nc(N)nc([O-])n2)cc1OC	COc1ccc(Nc2nc(N)nc([O-])n2)cc1OC,COc1ccc([N-]c2nc(N)nc(O)n2)cc1OC,COc1ccc(Nc2nc([NH-])nc(O)n2)cc1OC	mol25838	COc1ccc(Nc2nc(N)nc(O)n2)cc1OC
6.7	AttenGpKa training set	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
7.15	AttenGpKa training set	1	0	Cc1nc([NH3+])nc(N)c1-c1ccc(Cl)c(Cl)c1,Cc1nc(N)nc([NH3+])c1-c1ccc(Cl)c(Cl)c1,Cc1[nH+]c(N)nc(N)c1-c1ccc(Cl)c(Cl)c1,Cc1nc(N)[nH+]c(N)c1-c1ccc(Cl)c(Cl)c1	Cc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1	mol7277	Cc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1
7.39	AttenGpKa training set	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
7.71	AttenGpKa training set	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
6.7	AttenGpKa training set	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
10.0	AttenGpKa training set	0	-1	Cc1cc([O-])nc(NC(=N)Nc2ccc(Cl)cc2)[nH+]1,Cc1cc(O)nc(NC(=N)Nc2ccc(Cl)cc2)n1,Cc1cc([O-])nc(NC(=[NH2+])Nc2ccc(Cl)cc2)n1	Cc1cc(O)nc(NC(=[N-])Nc2ccc(Cl)cc2)n1,Cc1cc([O-])nc(NC(=N)Nc2ccc(Cl)cc2)n1,Cc1cc(O)nc(NC(=N)[N-]c2ccc(Cl)cc2)n1,Cc1cc(O)nc([N-]C(=N)Nc2ccc(Cl)cc2)n1	mol25841	Cc1cc(O)nc(NC(=N)Nc2ccc(Cl)cc2)n1
6.27	AttenGpKa training set	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
7.2	AttenGpKa training set	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
9.4	AttenGpKa training set	0	-1	Cc1cc(O)nc(NC(=N)Nc2ccc([N+](=O)[O-])cc2)n1,Cc1cc([O-])nc(NC(=N)Nc2ccc([N+](=O)[O-])cc2)[nH+]1,Cc1cc([O-])nc(NC(=[NH2+])Nc2ccc([N+](=O)[O-])cc2)n1	Cc1cc(O)nc(NC(=[N-])Nc2ccc([N+](=O)[O-])cc2)n1,Cc1cc(O)nc(NC(=N)[N-]c2ccc([N+](=O)[O-])cc2)n1,Cc1cc([O-])nc(NC(=N)Nc2ccc([N+](=O)[O-])cc2)n1,Cc1cc(O)nc([N-]C(=N)Nc2ccc([N+](=O)[O-])cc2)n1	mol25843	Cc1cc(O)nc(NC(=N)Nc2ccc([N+](=O)[O-])cc2)n1
6.94	AttenGpKa training set	1	0	COc1cc(Cc2cnc([NH3+])nc2N)cc(OC)c1OC,COc1cc(Cc2cnc(N)[nH+]c2N)cc(OC)c1OC,COc1cc(Cc2c[nH+]c(N)nc2N)cc(OC)c1OC,COc1cc(Cc2cnc(N)nc2[NH3+])cc(OC)c1OC	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC	mol7322	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
3.23	AttenGpKa training set	1	0	COc1cc(Cc2cnc([NH3+])nc2N)cc(OC)c1OC,COc1cc(Cc2cnc(N)[nH+]c2N)cc(OC)c1OC,COc1cc(Cc2c[nH+]c(N)nc2N)cc(OC)c1OC,COc1cc(Cc2cnc(N)nc2[NH3+])cc(OC)c1OC	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC	mol7322	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
1.6	AttenGpKa training set	2	1	CCCCc1[nH+]c(C(C)(C)C)[nH+]c(C(C)(C)C)c1CCC	CCCCc1[nH+]c(C(C)(C)C)nc(C(C)(C)C)c1CCC,CCCCc1nc(C(C)(C)C)[nH+]c(C(C)(C)C)c1CCC	mol25844	CCCCc1nc(C(C)(C)C)nc(C(C)(C)C)c1CCC
5.48	AttenGpKa training set	1	0	OCCCNc1nc(NCCCO)[nH+]c(NCCCO)n1,OCCCNc1nc(NCCCO)nc([NH2+]CCCO)n1	OCCCNc1nc(NCCCO)nc(NCCCO)n1	mol4283	OCCCNc1nc(NCCCO)nc(NCCCO)n1
5.15	AttenGpKa training set	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
4.29	AttenGpKa training set	1	0	COc1ccc(Nc2nc(NC(C)C)nc(O)[nH+]2)cc1OC,COc1ccc([NH2+]c2nc([O-])nc([NH2+]C(C)C)n2)cc1OC,COc1ccc(Nc2nc(O)[nH+]c(NC(C)C)n2)cc1OC,COc1ccc(Nc2nc(O)nc([NH2+]C(C)C)n2)cc1OC,COc1ccc(Nc2nc([OH2+])nc(NC(C)C)n2)cc1OC,COc1ccc(Nc2nc(O)nc(NC(C)C)[nH+]2)cc1OC,COc1ccc([NH2+]c2nc(O)nc(NC(C)C)n2)cc1OC,COc1ccc(Nc2nc([O-])nc([NH2+]C(C)C)[nH+]2)cc1OC,COc1ccc([NH2+]c2nc([O-])nc(NC(C)C)[nH+]2)cc1OC	COc1ccc([NH2+]c2nc([O-])nc(NC(C)C)n2)cc1OC,COc1ccc(Nc2nc([O-])nc([NH2+]C(C)C)n2)cc1OC,COc1ccc(Nc2nc(O)nc(NC(C)C)n2)cc1OC,COc1ccc(Nc2nc([O-])nc(NC(C)C)[nH+]2)cc1OC	mol25845	COc1ccc(Nc2nc(O)nc(NC(C)C)n2)cc1OC
9.73	AttenGpKa training set	0	-1	COc1ccc([NH2+]c2nc([O-])nc(NC(C)C)n2)cc1OC,COc1ccc(Nc2nc([O-])nc([NH2+]C(C)C)n2)cc1OC,COc1ccc(Nc2nc(O)nc(NC(C)C)n2)cc1OC,COc1ccc(Nc2nc([O-])nc(NC(C)C)[nH+]2)cc1OC	COc1ccc(Nc2nc([O-])nc(NC(C)C)n2)cc1OC,COc1ccc([N-]c2nc(O)nc(NC(C)C)n2)cc1OC,COc1ccc(Nc2nc(O)nc([N-]C(C)C)n2)cc1OC	mol25845	COc1ccc(Nc2nc(O)nc(NC(C)C)n2)cc1OC
2.07	AttenGpKa training set	1	0	CC(C)Nc1nc(NC2CC2)[nH+]c(ON2C(=O)CCC2=O)n1,CC(C)Nc1nc(ON2C(=O)CCC2=O)nc(NC2CC2)[nH+]1,CC(C)[NH2+]c1nc(NC2CC2)nc(ON2C(=O)CCC2=O)n1,CC(C)Nc1nc([NH2+]C2CC2)nc(ON2C(=O)CCC2=O)n1,CC(C)Nc1nc(NC2CC2)nc(ON2C(=O)CCC2=O)[nH+]1,CC(C)Nc1nc(NC2CC2)nc(ON2C(=O)CCC2=[OH+])n1	CC(C)Nc1nc(NC2CC2)nc(ON2C(=O)CCC2=O)n1	mol25846	CC(C)Nc1nc(NC2CC2)nc(ON2C(=O)CCC2=O)n1
4.48	AttenGpKa training set	1	0	COc1cc(C(=[OH+])c2cnc(N)nc2N)cc(OC)c1Cl,COc1cc(C(=O)c2cnc(N)[nH+]c2N)cc(OC)c1Cl,COc1cc(C(=O)c2cnc(N)nc2[NH3+])cc(OC)c1Cl,COc1cc(C(=O)c2cnc([NH3+])nc2N)cc(OC)c1Cl,COc1cc(C(=O)c2c[nH+]c(N)nc2N)cc(OC)c1Cl	COc1cc(C(=O)c2cnc(N)nc2N)cc(OC)c1Cl	mol25847	COc1cc(C(=O)c2cnc(N)nc2N)cc(OC)c1Cl
7.0	AttenGpKa training set	2	1	CC(C)NC1=N[C@H](ON2C(=[OH+])CCC2=[OH+])NC(NC2CC2)=N1,CC(C)NC1=N[C@H](ON2C(=O)CCC2=[OH+])NC(NC2CC2)=[NH+]1,CC(C)NC1=[NH+][C@H](ON2C(=O)CCC2=[OH+])NC(NC2CC2)=N1,CC(C)NC1=[NH+][C@H](ON2C(=O)CCC2=O)NC(NC2CC2)=[NH+]1	CC(C)NC1=N[C@H](ON2C(=O)CCC2=[OH+])NC(NC2CC2)=N1,CC(C)NC1=[NH+][C@H](ON2C(=O)CCC2=O)NC(NC2CC2)=N1,CC(C)NC1=N[C@H](ON2C(=O)CCC2=O)NC(NC2CC2)=[NH+]1	mol25848	CC(C)NC1=NC(ON2C(=O)CCC2=O)NC(NC2CC2)=N1
7.6	AttenGpKa training set	1	0	CC(C)NC1=N[C@@H](ON2CCCCC2=O)NC(NC2CC2)=[NH+]1,CC(C)NC1=[NH+][C@@H](ON2CCCCC2=O)NC(NC2CC2)=N1,CC(C)NC1=N[C@@H](ON2CCCCC2=[OH+])NC(NC2CC2)=N1	CC(C)NC1=N[C@@H](ON2CCCCC2=O)NC(NC2CC2)=N1	mol25849	CC(C)NC1=NC(ON2CCCCC2=O)NC(NC2CC2)=N1
4.58	AttenGpKa training set	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
5.5	AttenGpKa training set	2	1	CC[NH+](CC)CC[NH2+]c1cc(Nc2ccc(Cl)cc2)nc(C)n1,CC[NH+](CC)CCNc1cc(Nc2ccc(Cl)cc2)nc(C)[nH+]1,CC[NH+](CC)CCNc1cc(Nc2ccc(Cl)cc2)[nH+]c(C)n1,CCN(CC)CC[NH2+]c1cc(Nc2ccc(Cl)cc2)nc(C)[nH+]1,CCN(CC)CC[NH2+]c1cc(Nc2ccc(Cl)cc2)[nH+]c(C)n1,CCN(CC)CCNc1cc(Nc2ccc(Cl)cc2)[nH+]c(C)[nH+]1,CCN(CC)CC[NH2+]c1cc([NH2+]c2ccc(Cl)cc2)nc(C)n1,CCN(CC)CCNc1cc([NH2+]c2ccc(Cl)cc2)[nH+]c(C)n1,CCN(CC)CCNc1cc([NH2+]c2ccc(Cl)cc2)nc(C)[nH+]1,CC[NH+](CC)CCNc1cc([NH2+]c2ccc(Cl)cc2)nc(C)n1	CC[NH+](CC)CCNc1cc(Nc2ccc(Cl)cc2)nc(C)n1,CCN(CC)CCNc1cc(Nc2ccc(Cl)cc2)[nH+]c(C)n1,CCN(CC)CCNc1cc(Nc2ccc(Cl)cc2)nc(C)[nH+]1,CCN(CC)CCNc1cc([NH2+]c2ccc(Cl)cc2)nc(C)n1,CCN(CC)CC[NH2+]c1cc(Nc2ccc(Cl)cc2)nc(C)n1	mol4120	CCN(CC)CCNc1cc(Nc2ccc(Cl)cc2)nc(C)n1
9.3	AttenGpKa training set	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
6.6	AttenGpKa training set	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
9.05	AttenGpKa training set	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	AttenGpKa training set	2	1	CC[NH+](CC)CCNc1nc(C)cc(Nc2ccc(Cl)cc2)[nH+]1,CCN(CC)CCNc1[nH+]c(C)cc(Nc2ccc(Cl)cc2)[nH+]1,CCN(CC)CCNc1nc(C)cc([NH2+]c2ccc(Cl)cc2)[nH+]1,CCN(CC)CC[NH2+]c1nc(Nc2ccc(Cl)cc2)cc(C)[nH+]1,CC[NH+](CC)CC[NH2+]c1nc(C)cc(Nc2ccc(Cl)cc2)n1,CCN(CC)CC[NH2+]c1nc(C)cc(Nc2ccc(Cl)cc2)[nH+]1,CC[NH+](CC)CCNc1nc(Nc2ccc(Cl)cc2)cc(C)[nH+]1,CCN(CC)CCNc1nc([NH2+]c2ccc(Cl)cc2)cc(C)[nH+]1,CC[NH+](CC)CCNc1nc(C)cc([NH2+]c2ccc(Cl)cc2)n1,CCN(CC)CC[NH2+]c1nc(C)cc([NH2+]c2ccc(Cl)cc2)n1	CCN(CC)CC[NH2+]c1nc(C)cc(Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1nc(Nc2ccc(Cl)cc2)cc(C)[nH+]1,CCN(CC)CCNc1nc(C)cc([NH2+]c2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1nc(C)cc(Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1nc(C)cc(Nc2ccc(Cl)cc2)[nH+]1	mol15621	CCN(CC)CCNc1nc(C)cc(Nc2ccc(Cl)cc2)n1
9.6	AttenGpKa training set	1	0	CCN(CC)CC[NH2+]c1nc(C)cc(Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1nc(Nc2ccc(Cl)cc2)cc(C)[nH+]1,CCN(CC)CCNc1nc(C)cc([NH2+]c2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1nc(C)cc(Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1nc(C)cc(Nc2ccc(Cl)cc2)[nH+]1	CCN(CC)CCNc1nc(C)cc(Nc2ccc(Cl)cc2)n1	mol15621	CCN(CC)CCNc1nc(C)cc(Nc2ccc(Cl)cc2)n1
4.05	AttenGpKa training set	2	1	CC[NH+](CC)CCNc1nc(Nc2ccc(Cl)cc2)nc(C)[nH+]1,CCN(CC)CCNc1[nH+]c(C)nc(Nc2ccc(Cl)cc2)[nH+]1,CCN(CC)CCNc1nc(C)[nH+]c(Nc2ccc(Cl)cc2)[nH+]1,CCN(CC)CC[NH2+]c1nc(Nc2ccc(Cl)cc2)nc(C)[nH+]1,CC[NH+](CC)CCNc1nc(C)[nH+]c(Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1nc([NH2+]c2ccc(Cl)cc2)nc(C)[nH+]1,CC[NH+](CC)CC[NH2+]c1nc(C)nc(Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1nc(Nc2ccc(Cl)cc2)[nH+]c(C)[nH+]1,CCN(CC)CC[NH2+]c1nc(C)[nH+]c(Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1nc(C)[nH+]c([NH2+]c2ccc(Cl)cc2)n1,CCN(CC)CCNc1nc(C)nc([NH2+]c2ccc(Cl)cc2)[nH+]1,CC[NH+](CC)CCNc1nc(C)nc([NH2+]c2ccc(Cl)cc2)n1,CCN(CC)CC[NH2+]c1nc(C)nc(Nc2ccc(Cl)cc2)[nH+]1,CC[NH+](CC)CCNc1nc(C)nc(Nc2ccc(Cl)cc2)[nH+]1,CCN(CC)CC[NH2+]c1nc(C)nc([NH2+]c2ccc(Cl)cc2)n1	CCN(CC)CCNc1nc(Nc2ccc(Cl)cc2)nc(C)[nH+]1,CCN(CC)CC[NH2+]c1nc(C)nc(Nc2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1nc(C)nc(Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1nc(C)[nH+]c(Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1nc(C)nc([NH2+]c2ccc(Cl)cc2)n1,CCN(CC)CCNc1nc(C)nc(Nc2ccc(Cl)cc2)[nH+]1	mol4266	CCN(CC)CCNc1nc(C)nc(Nc2ccc(Cl)cc2)n1
9.3	AttenGpKa training set	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
4.98	AttenGpKa training set	1	0	Nc1nc([NH3+])cc(SCC(=O)c2ccc(Br)cc2)n1,Nc1cc(SCC(=[OH+])c2ccc(Br)cc2)nc(N)n1,Nc1cc(SCC(=O)c2ccc(Br)cc2)[nH+]c(N)n1,Nc1cc(SCC(=O)c2ccc(Br)cc2)nc(N)[nH+]1,Nc1cc(SCC(=O)c2ccc(Br)cc2)nc([NH3+])n1	Nc1cc(SCC(=O)c2ccc(Br)cc2)nc(N)n1	mol25850	Nc1cc(SCC(=O)c2ccc(Br)cc2)nc(N)n1
2.5	AttenGpKa training set	1	0	COC[NH2+]c1nc(N(COC)COC)nc(N(COC)COC)n1,COCNc1nc(N(COC)COC)nc(N(COC)COC)[nH+]1,COCNc1nc(N(COC)COC)nc([NH+](COC)COC)n1,COCNc1nc(N(COC)COC)[nH+]c(N(COC)COC)n1	COCNc1nc(N(COC)COC)nc(N(COC)COC)n1	mol25851	COCNc1nc(N(COC)COC)nc(N(COC)COC)n1
6.8	AttenGpKa training set	2	1	CC[N+](C)(CC)CCNc1cc(C)[nH+]c(Nc2ccc(Cl)cc2)n1,CC[N+](C)(CC)CC[NH2+]c1cc(C)nc(Nc2ccc(Cl)cc2)n1,CC[N+](C)(CC)CCNc1cc(C)nc([NH2+]c2ccc(Cl)cc2)n1,CC[N+](C)(CC)CCNc1cc(C)nc(Nc2ccc(Cl)cc2)[nH+]1	CC[N+](C)(CC)CCNc1cc(C)nc(Nc2ccc(Cl)cc2)n1	mol25852	CC[N+](C)(CC)CCNc1cc(C)nc(Nc2ccc(Cl)cc2)n1
1.9	AttenGpKa training set	3	2	CC[NH+](CC)CC[NH2+]c1cc(C)nc(NC(=[NH2+])Nc2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1cc(C)[nH+]c(NC(=[NH2+])Nc2ccc(Cl)cc2)n1,CCN(CC)CC[NH2+]c1cc(C)[nH+]c(NC(=N)Nc2ccc(Cl)cc2)[nH+]1,CC[NH+](CC)CCNc1cc(C)[nH+]c(NC(=N)Nc2ccc(Cl)cc2)[nH+]1,CC[NH+](CC)CCNc1cc(C)nc(NC(=[NH2+])Nc2ccc(Cl)cc2)[nH+]1,CCN(CC)CCNc1cc(C)[nH+]c(NC(=[NH2+])Nc2ccc(Cl)cc2)[nH+]1,CC[NH+](CC)CC[NH2+]c1cc(C)[nH+]c(NC(=N)Nc2ccc(Cl)cc2)n1,CCN(CC)CC[NH2+]c1cc(C)[nH+]c(NC(=[NH2+])Nc2ccc(Cl)cc2)n1,CC[NH+](CC)CC[NH2+]c1cc(C)nc(NC(=N)Nc2ccc(Cl)cc2)[nH+]1,CCN(CC)CC[NH2+]c1cc(C)nc(NC(=[NH2+])Nc2ccc(Cl)cc2)[nH+]1	CCN(CC)CCNc1cc(C)nc(NC(=[NH2+])Nc2ccc(Cl)cc2)[nH+]1,CCN(CC)CC[NH2+]c1cc(C)nc(NC(=[NH2+])Nc2ccc(Cl)cc2)n1,CCN(CC)CC[NH2+]c1cc(C)nc(NC(=N)Nc2ccc(Cl)cc2)[nH+]1,CCN(CC)CC[NH2+]c1cc(C)[nH+]c(NC(=N)Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1cc(C)[nH+]c(NC(=[NH2+])Nc2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1cc(C)nc(NC(=[NH2+])Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1cc(C)[nH+]c(NC(=N)Nc2ccc(Cl)cc2)[nH+]1,CC[NH+](CC)CCNc1cc(C)[nH+]c(NC(=N)Nc2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1cc(C)nc(NC(=N)Nc2ccc(Cl)cc2)[nH+]1,CC[NH+](CC)CC[NH2+]c1cc(C)nc(NC(=N)Nc2ccc(Cl)cc2)n1	mol25854	CCN(CC)CCNc1cc(C)nc(NC(=N)Nc2ccc(Cl)cc2)n1
8.33	AttenGpKa training set	2	1	CCN(CC)CCNc1cc(C)nc(NC(=[NH2+])Nc2ccc(Cl)cc2)[nH+]1,CCN(CC)CC[NH2+]c1cc(C)nc(NC(=[NH2+])Nc2ccc(Cl)cc2)n1,CCN(CC)CC[NH2+]c1cc(C)nc(NC(=N)Nc2ccc(Cl)cc2)[nH+]1,CCN(CC)CC[NH2+]c1cc(C)[nH+]c(NC(=N)Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1cc(C)[nH+]c(NC(=[NH2+])Nc2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1cc(C)nc(NC(=[NH2+])Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1cc(C)[nH+]c(NC(=N)Nc2ccc(Cl)cc2)[nH+]1,CC[NH+](CC)CCNc1cc(C)[nH+]c(NC(=N)Nc2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1cc(C)nc(NC(=N)Nc2ccc(Cl)cc2)[nH+]1,CC[NH+](CC)CC[NH2+]c1cc(C)nc(NC(=N)Nc2ccc(Cl)cc2)n1	CCN(CC)CCNc1cc(C)nc(NC(=N)Nc2ccc(Cl)cc2)[nH+]1,CC[NH+](CC)CCNc1cc(C)nc(NC(=N)Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1cc(C)nc(NC(=[NH2+])Nc2ccc(Cl)cc2)n1,CCN(CC)CC[NH2+]c1cc(C)nc(NC(=N)Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1cc(C)[nH+]c(NC(=N)Nc2ccc(Cl)cc2)n1	mol25854	CCN(CC)CCNc1cc(C)nc(NC(=N)Nc2ccc(Cl)cc2)n1
9.8	AttenGpKa training set	1	0	CCN(CC)CCNc1cc(C)nc(NC(=N)Nc2ccc(Cl)cc2)[nH+]1,CC[NH+](CC)CCNc1cc(C)nc(NC(=N)Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1cc(C)nc(NC(=[NH2+])Nc2ccc(Cl)cc2)n1,CCN(CC)CC[NH2+]c1cc(C)nc(NC(=N)Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1cc(C)[nH+]c(NC(=N)Nc2ccc(Cl)cc2)n1	CCN(CC)CCNc1cc(C)nc(NC(=N)Nc2ccc(Cl)cc2)n1	mol25854	CCN(CC)CCNc1cc(C)nc(NC(=N)Nc2ccc(Cl)cc2)n1
4.7	AttenGpKa training set	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	AttenGpKa training set	1	0	COCN(COC)c1nc(N(COC)COC)nc([NH+](COC)COC)n1,COCN(COC)c1nc(N(COC)COC)[nH+]c(N(COC)COC)n1	COCN(COC)c1nc(N(COC)COC)nc(N(COC)COC)n1	mol25856	COCN(COC)c1nc(N(COC)COC)nc(N(COC)COC)n1
4.7	AttenGpKa training set	1	0	Cc1cc(N)[nH+][nH]1,Cc1cc([NH3+])n[nH]1	Cc1cc(N)n[nH]1	mol25857	Cc1cc(N)n[nH]1
6.37	AttenGpKa training set	1	0	OCn1cc[nH+]c1	OCn1ccnc1	mol25858	OCn1ccnc1
8.45	AttenGpKa training set	1	0	NCCn1cc[nH+]c1,[NH3+]CCn1ccnc1	NCCn1ccnc1	mol25859	NCCn1ccnc1
5.9	AttenGpKa training set	2	1	[NH3+]CCn1cc[nH+]c1	NCCn1cc[nH+]c1,[NH3+]CCn1ccnc1	mol25859	NCCn1ccnc1
5.32	AttenGpKa training set	-1	-2	O=C([O-])c1nnn[nH]1,O=C(O)c1nnn[n-]1	O=C([O-])c1nnn[n-]1	mol25860	O=C(O)c1nnn[nH]1
-2.99	AttenGpKa training set	1	0	OC(=[OH+])c1nnn[nH]1,O=C(O)c1nn[nH+][nH]1,O=C([O-])c1[nH][nH+]n[nH+]1,O=C([O-])c1[nH]n[nH+][nH+]1,O=C([O-])c1n[nH+][nH+][nH]1,O=C(O)c1[nH]nn[nH+]1,O=C(O)c1n[nH+]n[nH]1	O=C([O-])c1[nH]nn[nH+]1,O=C([O-])c1n[nH+]n[nH]1,O=C(O)c1nnn[nH]1,O=C([O-])c1nn[nH+][nH]1	mol25860	O=C(O)c1nnn[nH]1
14.98	AttenGpKa training set	-1	-2	[O-]C(O)n1ccnc1,[O-]C([O-])n1cc[nH+]c1	[O-]C([O-])n1ccnc1	mol25862	OC(O)n1ccnc1
7.27	AttenGpKa training set	1	0	OC(O)n1cc[nH+]c1	OC(O)n1ccnc1,[O-]C(O)n1cc[nH+]c1	mol25862	OC(O)n1ccnc1
8.47	AttenGpKa training set	1	0	OC(O)n1cc[nH+]c1	OC(O)n1ccnc1,[O-]C(O)n1cc[nH+]c1	mol25862	OC(O)n1ccnc1
10.07	AttenGpKa training set	0	-1	OC(O)n1ccnc1,[O-]C(O)n1cc[nH+]c1	[O-]C(O)n1ccnc1,[O-]C([O-])n1cc[nH+]c1	mol25862	OC(O)n1ccnc1
6.03	AttenGpKa training set	1	0	OC(O)n1cc[nH+]c1	OC(O)n1ccnc1,[O-]C(O)n1cc[nH+]c1	mol25862	OC(O)n1ccnc1
9.63	AttenGpKa training set	1	0	[NH3+]CCCn1ccnc1,NCCCn1cc[nH+]c1	NCCCn1ccnc1	mol25864	NCCCn1ccnc1
6.5	AttenGpKa training set	2	1	[NH3+]CCCn1cc[nH+]c1	[NH3+]CCCn1ccnc1,NCCCn1cc[nH+]c1	mol25864	NCCCn1ccnc1
6.93	AttenGpKa training set	0	-1	O=C([O-])Cn1cc[nH+]c1,O=C(O)Cn1ccnc1	O=C([O-])Cn1ccnc1	mol18490	O=C(O)Cn1ccnc1
2.19	AttenGpKa training set	1	0	O=C(O)Cn1cc[nH+]c1	O=C([O-])Cn1cc[nH+]c1,O=C(O)Cn1ccnc1	mol18490	O=C(O)Cn1ccnc1
6.4	AttenGpKa training set	1	0	CCOCn1cc[nH+]c1	CCOCn1ccnc1	mol25866	CCOCn1ccnc1
10.25	AttenGpKa training set	0	-1	Cc1cc([N+](=O)[O-])n[nH]1	Cc1cc([N+](=O)[O-])n[n-]1	mol25867	Cc1cc([N+](=O)[O-])n[nH]1
15.63	AttenGpKa training set	-1	-2	CC([O-])([O-])n1cc[nH+]c1,CC([O-])(O)n1ccnc1	CC([O-])([O-])n1ccnc1	mol25868	CC(O)(O)n1ccnc1
7.27	AttenGpKa training set	1	0	CC(O)(O)n1cc[nH+]c1	CC([O-])(O)n1cc[nH+]c1,CC(O)(O)n1ccnc1	mol25868	CC(O)(O)n1ccnc1
9.12	AttenGpKa training set	0	-1	CC([O-])(O)n1cc[nH+]c1,CC(O)(O)n1ccnc1	CC([O-])([O-])n1cc[nH+]c1,CC([O-])(O)n1ccnc1	mol25868	CC(O)(O)n1ccnc1
10.72	AttenGpKa training set	0	-1	CC([O-])(O)n1cc[nH+]c1,CC(O)(O)n1ccnc1	CC([O-])([O-])n1cc[nH+]c1,CC([O-])(O)n1ccnc1	mol25868	CC(O)(O)n1ccnc1
6.03	AttenGpKa training set	1	0	CC(O)(O)n1cc[nH+]c1	CC([O-])(O)n1cc[nH+]c1,CC(O)(O)n1ccnc1	mol25868	CC(O)(O)n1ccnc1
2.993333333	AttenGpKa training set	0	-1	O=C(O)c1cncs1,O=C([O-])c1c[nH+]cs1	O=C([O-])c1cncs1	mol12411	O=C(O)c1cncs1
-3.79	AttenGpKa training set	2	1	CC1=[NH+]N(C)C(=[OH+])C1(C)C	CC1=[NH+]N(C)C(=O)C1(C)C	mol6874	CC1=NN(C)C(=O)C1(C)C
9.39	AttenGpKa training set	0	-1	CN(C)CCc1nnn[nH]1	CN(C)CCc1nnn[n-]1	mol13088	CN(C)CCc1nnn[nH]1
-2.78	AttenGpKa training set	2	1	C[NH+](C)CCc1n[nH+]n[nH]1,CN(C)CCc1n[nH+][nH+][nH]1,CN(C)CCc1[nH][nH+]n[nH+]1,C[NH+](C)CCc1nn[nH+][nH]1,C[NH+](C)CCc1[nH]nn[nH+]1,CN(C)CCc1[nH]n[nH+][nH+]1	CN(C)CCc1[nH]nn[nH+]1,C[NH+](C)CCc1nnn[nH]1,CN(C)CCc1nn[nH+][nH]1,CN(C)CCc1n[nH+]n[nH]1	mol13088	CN(C)CCc1nnn[nH]1
3.9	AttenGpKa training set	0	-1	Cc1ccsc1C(=O)O	Cc1ccsc1C(=O)[O-]	mol25873	Cc1ccsc1C(=O)O
3.18	AttenGpKa training set	0	-1	O=C(O)c1ccc(CO)o1	O=C([O-])c1ccc(CO)o1,O=C(O)c1ccc([CH-]O)o1,O=C(O)c1ccc(C[O-])o1	mol25874	O=C(O)c1ccc(CO)o1
2.16	AttenGpKa training set	0	-1	Cc1n[nH+]nn1CC(=O)[O-],Cc1[nH+]nnn1CC(=O)[O-],Cc1nn[nH+]n1CC(=O)[O-],Cc1nnnn1CC(=O)O	Cc1nnnn1CC(=O)[O-]	mol12951	Cc1nnnn1CC(=O)O
2.23	AttenGpKa training set	0	-1	Cc1nnn(CC(=O)[O-])[nH+]1,Cc1n[nH+]n(CC(=O)[O-])n1,Cc1nnn(CC(=O)O)n1,Cc1nn(CC(=O)[O-])n[nH+]1	Cc1nnn(CC(=O)[O-])n1	mol12950	Cc1nnn(CC(=O)O)n1
7.17	AttenGpKa training set	1	0	CCO[C@@H](O)n1cc[nH+]c1	CCO[C@@H]([O-])n1cc[nH+]c1,CCO[C@@H](O)n1ccnc1	mol25877	CCOC(O)n1ccnc1
9.1	AttenGpKa training set	0	-1	CCO[C@@H]([O-])n1cc[nH+]c1,CCO[C@@H](O)n1ccnc1	CCO[C@@H]([O-])n1ccnc1	mol25877	CCOC(O)n1ccnc1
10.69	AttenGpKa training set	0	-1	CCO[C@@H]([O-])n1cc[nH+]c1,CCO[C@@H](O)n1ccnc1	CCO[C@@H]([O-])n1ccnc1	mol25877	CCOC(O)n1ccnc1
5.93	AttenGpKa training set	1	0	CCO[C@@H](O)n1cc[nH+]c1	CCO[C@@H]([O-])n1cc[nH+]c1,CCO[C@@H](O)n1ccnc1	mol25877	CCOC(O)n1ccnc1
3.26	AttenGpKa training set	0	-1	Cc1[nH+]cc(C(=O)[O-])s1,Cc1ncc(C(=O)O)s1	Cc1ncc(C(=O)[O-])s1	mol13648	Cc1ncc(C(=O)O)s1
3.03	AttenGpKa training set	0	-1	Cc1c[nH+]c(C(=O)[O-])s1,Cc1cnc(C(=O)O)s1	Cc1cnc(C(=O)[O-])s1	mol13649	Cc1cnc(C(=O)O)s1
3.9	AttenGpKa training set	0	-1	Cc1nc(C(=O)O)cs1,Cc1[nH+]c(C(=O)[O-])cs1	Cc1nc(C(=O)[O-])cs1	mol13651	Cc1nc(C(=O)O)cs1
3.57	AttenGpKa training set	0	-1	Cc1ncsc1C(=O)O,Cc1[nH+]csc1C(=O)[O-]	Cc1ncsc1C(=O)[O-]	mol13647	Cc1ncsc1C(=O)O
2.6	AttenGpKa training set	0	-1	[NH3+]c1nnn(CC(=O)[O-])n1,Nc1n[nH+]n(CC(=O)[O-])n1,Nc1nn(CC(=O)[O-])n[nH+]1,Nc1nnn(CC(=O)O)n1,Nc1nnn(CC(=O)[O-])[nH+]1	Nc1nnn(CC(=O)[O-])n1,Nc1nnn([CH-]C(=O)O)n1,[NH-]c1nnn(CC(=O)O)n1	mol25878	Nc1nnn(CC(=O)O)n1
2.38	AttenGpKa training set	1	0	[NH3+]c1[nH+]nnn1CC(=O)[O-],Nc1n[nH+]nn1CC(=O)O,Nc1[nH+]n[nH+]n1CC(=O)[O-],Nc1[nH+]nnn1CC(=O)O,[NH3+]c1nnnn1CC(=O)O,Nc1nn[nH+]n1CC(=O)O,[NH3+]c1n[nH+]nn1CC(=O)[O-],Nc1[nH+][nH+]nn1CC(=O)[O-],[NH3+]c1nn[nH+]n1CC(=O)[O-],Nc1n[nH+][nH+]n1CC(=O)[O-]	Nc1[nH+]nnn1CC(=O)[O-],Nc1nnnn1CC(=O)O,Nc1nn[nH+]n1CC(=O)[O-],Nc1n[nH+]nn1CC(=O)[O-],[NH3+]c1nnnn1CC(=O)[O-]	mol13089	Nc1nnnn1CC(=O)O
2.83	AttenGpKa training set	0	-1	O=C(O)c1ccc(Cl)o1	O=C([O-])c1ccc(Cl)o1	mol25880	O=C(O)c1ccc(Cl)o1
3.11	AttenGpKa training set	0	-1	O=C(O)c1sccc1F	O=C([O-])c1sccc1F	mol25881	O=C(O)c1sccc1F
-3.41	AttenGpKa training set	2	1	c1ccc(-n2c[nH+][nH+]n2)cc1,c1ccc(-n2c[nH+]n[nH+]2)cc1,c1ccc(-n2cn[nH+][nH+]2)cc1	c1ccc(-n2cn[nH+]n2)cc1,c1ccc(-n2c[nH+]nn2)cc1,c1ccc(-n2cnn[nH+]2)cc1	mol13981	c1ccc(-n2cnnn2)cc1
12.33	AttenGpKa training set	0	-1	Cc1cc(C(F)(F)F)n[nH]1	Cc1cc(C(F)(F)F)n[n-]1	mol12970	Cc1cc(C(F)(F)F)n[nH]1
-0.5	AttenGpKa training set	1	0	Cc1cc(C(F)(F)F)[nH+][nH]1	Cc1cc(C(F)(F)F)n[nH]1	mol12970	Cc1cc(C(F)(F)F)n[nH]1
5.3	AttenGpKa training set	-1	-2	C(c1nnn[n-]1)c1nnn[nH]1,[CH-](c1nnn[nH]1)c1nnn[nH]1	[CH-](c1nnn[n-]1)c1nnn[nH]1,C(c1nnn[n-]1)c1nnn[n-]1	mol25882	C(c1nnn[nH]1)c1nnn[nH]1
3.42	AttenGpKa training set	-1	-2	C(c1nnn[n-]1)c1nnn[nH]1,[CH-](c1nnn[nH]1)c1nnn[nH]1	[CH-](c1nnn[n-]1)c1nnn[nH]1,C(c1nnn[n-]1)c1nnn[n-]1	mol25882	C(c1nnn[nH]1)c1nnn[nH]1
4.19	AttenGpKa training set	0	-1	CCc1cc(C(=O)O)cs1	CCc1cc(C(=O)[O-])cs1	mol12923	CCc1cc(C(=O)O)cs1
2.85	AttenGpKa training set	0	-1	CCn1n[nH+]nc1CC(=O)[O-],CCn1nnnc1CC(=O)O,CCn1nn[nH+]c1CC(=O)[O-],CCn1[nH+]nnc1CC(=O)[O-]	CCn1nnnc1CC(=O)[O-]	mol14137	CCn1nnnc1CC(=O)O
3.45	AttenGpKa training set	0	-1	CCn1nc(CC(=O)[O-])n[nH+]1,CCn1nnc(CC(=O)O)n1,CCn1nnc(CC(=O)[O-])[nH+]1,CCn1n[nH+]c(CC(=O)[O-])n1	CCn1nnc(CC(=O)[O-])n1	mol14136	CCn1nnc(CC(=O)O)n1
2.06	AttenGpKa training set	0	-1	O=C(O)c1ccc([N+](=O)[O-])o1	O=C([O-])c1ccc([N+](=O)[O-])o1	mol14259	O=C(O)c1ccc([N+](=O)[O-])o1
4.25	AttenGpKa training set	0	-1	COc1ccsc1C(=O)O	COc1ccsc1C(=O)[O-]	mol25884	COc1ccsc1C(=O)O
7.17	AttenGpKa training set	1	0	CCO[C@@](C)(O)n1cc[nH+]c1	CCO[C@@](C)(O)n1ccnc1,CCO[C@@](C)([O-])n1cc[nH+]c1	mol25888	CCOC(C)(O)n1ccnc1
9.74	AttenGpKa training set	0	-1	CCO[C@@](C)(O)n1ccnc1,CCO[C@@](C)([O-])n1cc[nH+]c1	CCO[C@@](C)([O-])n1ccnc1	mol25888	CCOC(C)(O)n1ccnc1
5.93	AttenGpKa training set	1	0	CCO[C@@](C)(O)n1cc[nH+]c1	CCO[C@@](C)(O)n1ccnc1,CCO[C@@](C)([O-])n1cc[nH+]c1	mol25888	CCOC(C)(O)n1ccnc1
11.34	AttenGpKa training set	0	-1	CCO[C@](C)(O)N1C=NCC1,CCO[C@](C)([O-])N1C=[NH+]CC1	CCO[C@](C)([O-])N1C=NCC1	mol25889	CCOC(C)(O)N1C=NCC1
-3.27	AttenGpKa training set	1	0	Cn1nnc(-c2ccccc2)[nH+]1,Cn1nc(-c2ccccc2)n[nH+]1,Cn1n[nH+]c(-c2ccccc2)n1	Cn1nnc(-c2ccccc2)n1	mol25891	Cn1nnc(-c2ccccc2)n1
-3.18	AttenGpKa training set	2	1	Cc1ccc(-n2c[nH+][nH+]n2)cc1,Cc1ccc(-n2c[nH+]n[nH+]2)cc1,Cc1ccc(-n2cn[nH+][nH+]2)cc1	Cc1ccc(-n2cnn[nH+]2)cc1,Cc1ccc(-n2c[nH+]nn2)cc1,Cc1ccc(-n2cn[nH+]n2)cc1	mol25892	Cc1ccc(-n2cnnn2)cc1
3.0	AttenGpKa training set	0	-1	O=C(O)c1cnc(Cl)s1,O=C([O-])c1c[nH+]c(Cl)s1	O=C([O-])c1cnc(Cl)s1	mol13642	O=C(O)c1cnc(Cl)s1
3.3	AttenGpKa training set	0	-1	O=C([O-])c1csc(Cl)[nH+]1,O=C(O)c1csc(Cl)n1	O=C([O-])c1csc(Cl)n1	mol13643	O=C(O)c1csc(Cl)n1
5.74	AttenGpKa training set	-1	-2	C(Cc1nnn[nH]1)c1nnn[n-]1	C(Cc1nnn[n-]1)c1nnn[n-]1	mol25893	C(Cc1nnn[nH]1)c1nnn[nH]1
4.42	AttenGpKa training set	0	-1	C(Cc1nnn[nH]1)c1nnn[nH]1	C(Cc1nnn[nH]1)c1nnn[n-]1	mol25893	C(Cc1nnn[nH]1)c1nnn[nH]1
3.35	AttenGpKa training set	0	-1	CC(C)(C)c1ccc(C(=O)O)o1	CC(C)(C)c1ccc(C(=O)[O-])o1	mol25897	CC(C)(C)c1ccc(C(=O)O)o1
3.62	AttenGpKa training set	0	-1	CC(C)c1ccc(C(=O)O)s1	CC(C)c1ccc(C(=O)[O-])s1	mol25898	CC(C)c1ccc(C(=O)O)s1
5.97	AttenGpKa training set	1	0	CCOC(OCC)n1cc[nH+]c1	CCOC(OCC)n1ccnc1	mol25899	CCOC(OCC)n1ccnc1
3.34	AttenGpKa training set	1	0	O=C(c1ccccc1)n1cc[nH+]c1,[OH+]=C(c1ccccc1)n1ccnc1	O=C(c1ccccc1)n1ccnc1	mol25901	O=C(c1ccccc1)n1ccnc1
2.84	AttenGpKa training set	0	-1	O=C(O)c1cc([N+](=O)[O-])cs1	O=C([O-])c1cc([N+](=O)[O-])cs1	mol9480	O=C(O)c1cc([N+](=O)[O-])cs1
3.51	AttenGpKa training set	0	-1	CSc1ccc(C(=O)O)s1	CSc1ccc(C(=O)[O-])s1	mol25904	CSc1ccc(C(=O)O)s1
3.86	AttenGpKa training set	0	-1	CSc1ccsc1C(=O)O	CSc1ccsc1C(=O)[O-]	mol25905	CSc1ccsc1C(=O)O
-2.9	AttenGpKa training set	1	0	Cc1ccc(-c2nn(C)n[nH+]2)cc1,Cc1ccc(-c2nnn(C)[nH+]2)cc1,Cc1ccc(-c2n[nH+]n(C)n2)cc1	Cc1ccc(-c2nnn(C)n2)cc1	mol25906	Cc1ccc(-c2nnn(C)n2)cc1
-3.18	AttenGpKa training set	1	0	Cc1ccccc1-c1n[nH+]n(C)n1,Cc1ccccc1-c1nn(C)n[nH+]1,Cc1ccccc1-c1nnn(C)[nH+]1	Cc1ccccc1-c1nnn(C)n1	mol25907	Cc1ccccc1-c1nnn(C)n1
-2.17	AttenGpKa training set	1	0	Cc1ccc(-c2nn[nH+]n2C)cc1,Cc1ccc(-c2n[nH+]nn2C)cc1,Cc1ccc(-c2[nH+]nnn2C)cc1	Cc1ccc(-c2nnnn2C)cc1	mol25908	Cc1ccc(-c2nnnn2C)cc1
-2.34	AttenGpKa training set	1	0	Cc1cccc(-c2nn[nH+]n2C)c1,Cc1cccc(-c2n[nH+]nn2C)c1,Cc1cccc(-c2[nH+]nnn2C)c1	Cc1cccc(-c2nnnn2C)c1	mol25909	Cc1cccc(-c2nnnn2C)c1
-3.2	AttenGpKa training set	1	0	Cc1cccc(-c2n[nH+]n(C)n2)c1,Cc1cccc(-c2nnn(C)[nH+]2)c1,Cc1cccc(-c2nn(C)n[nH+]2)c1	Cc1cccc(-c2nnn(C)n2)c1	mol25910	Cc1cccc(-c2nnn(C)n2)c1
-1.88	AttenGpKa training set	1	0	COc1ccc(-c2n[nH+]n[nH]2)cc1,COc1ccc(-c2nn[nH+][nH]2)cc1,COc1ccc(-c2[nH]nn[nH+]2)cc1	COc1ccc(-c2nnn[nH]2)cc1	mol13743	COc1ccc(-c2nnn[nH]2)cc1
-2.56	AttenGpKa training set	1	0	Clc1ccc(-c2[nH]nn[nH+]2)cc1,Clc1ccc(-c2nn[nH+][nH]2)cc1,Clc1ccc(-c2n[nH+]n[nH]2)cc1	Clc1ccc(-c2nnn[nH]2)cc1	mol25923	Clc1ccc(-c2nnn[nH]2)cc1
-3.7	AttenGpKa training set	2	1	Clc1ccc(-n2c[nH+][nH+]n2)cc1,Clc1ccc(-n2c[nH+]n[nH+]2)cc1,Clc1ccc(-n2cn[nH+][nH+]2)cc1	Clc1ccc(-n2cnn[nH+]2)cc1,Clc1ccc(-n2c[nH+]nn2)cc1,Clc1ccc(-n2cn[nH+]n2)cc1	mol25924	Clc1ccc(-n2cnnn2)cc1
-3.73	AttenGpKa training set	2	1	Clc1cccc(-n2c[nH+]n[nH+]2)c1,Clc1cccc(-n2cn[nH+][nH+]2)c1,Clc1cccc(-n2c[nH+][nH+]n2)c1	Clc1cccc(-n2cnn[nH+]2)c1,Clc1cccc(-n2c[nH+]nn2)c1,Clc1cccc(-n2cn[nH+]n2)c1	mol25925	Clc1cccc(-n2cnnn2)c1
-2.94	AttenGpKa training set	1	0	Clc1cccc(-c2nn[nH+][nH]2)c1,Clc1cccc(-c2[nH]nn[nH+]2)c1,Clc1cccc(-c2n[nH+]n[nH]2)c1	Clc1cccc(-c2nnn[nH]2)c1	mol12757	Clc1cccc(-c2nnn[nH]2)c1
5.94	AttenGpKa training set	0	-1	C(Cc1nnn[nH]1)Cc1nnn[nH]1	C(Cc1nnn[n-]1)Cc1nnn[nH]1	mol25926	C(Cc1nnn[nH]1)Cc1nnn[nH]1
4.95	AttenGpKa training set	-1	-2	C(Cc1nnn[n-]1)Cc1nnn[nH]1	C(Cc1nnn[n-]1)Cc1nnn[n-]1	mol25926	C(Cc1nnn[nH]1)Cc1nnn[nH]1
2.84	AttenGpKa training set	0	-1	O=C(O)c1ccc(Br)o1	O=C([O-])c1ccc(Br)o1	mol25930	O=C(O)c1ccc(Br)o1
2.92	AttenGpKa training set	0	-1	C[S@@+](O)c1ccsc1C(=O)[O-],C[S@@+]([O-])c1ccsc1C(=O)O	C[S@@+]([O-])c1ccsc1C(=O)[O-]	mol25931	C[S+]([O-])c1ccsc1C(=O)O
14.64	AttenGpKa training set	-1	-2	[O-]C(O)(c1ccccc1)n1ccnc1,[O-]C([O-])(c1ccccc1)n1cc[nH+]c1	[O-]C([O-])(c1ccccc1)n1ccnc1	mol25932	OC(O)(c1ccccc1)n1ccnc1
7.05	AttenGpKa training set	1	0	OC(O)(c1ccccc1)n1cc[nH+]c1	OC(O)(c1ccccc1)n1ccnc1,[O-]C(O)(c1ccccc1)n1cc[nH+]c1	mol25932	OC(O)(c1ccccc1)n1ccnc1
8.13	AttenGpKa training set	0	-1	OC(O)(c1ccccc1)n1ccnc1,[O-]C(O)(c1ccccc1)n1cc[nH+]c1	[O-]C(O)(c1ccccc1)n1ccnc1,[O-]C([O-])(c1ccccc1)n1cc[nH+]c1	mol25932	OC(O)(c1ccccc1)n1ccnc1
9.73	AttenGpKa training set	0	-1	OC(O)(c1ccccc1)n1ccnc1,[O-]C(O)(c1ccccc1)n1cc[nH+]c1	[O-]C(O)(c1ccccc1)n1ccnc1,[O-]C([O-])(c1ccccc1)n1cc[nH+]c1	mol25932	OC(O)(c1ccccc1)n1ccnc1
5.8	AttenGpKa training set	1	0	OC(O)(c1ccccc1)n1cc[nH+]c1	OC(O)(c1ccccc1)n1ccnc1,[O-]C(O)(c1ccccc1)n1cc[nH+]c1	mol25932	OC(O)(c1ccccc1)n1ccnc1
-2.72	AttenGpKa training set	1	0	COc1ccc(-c2n[nH+]n(C)n2)cc1,COc1ccc(-c2nnn(C)[nH+]2)cc1,COc1ccc(-c2nn(C)n[nH+]2)cc1	COc1ccc(-c2nnn(C)n2)cc1	mol25933	COc1ccc(-c2nnn(C)n2)cc1
-1.98	AttenGpKa training set	1	0	COc1ccc(-c2n[nH+]nn2C)cc1,COc1ccc(-c2nn[nH+]n2C)cc1,COc1ccc(-c2[nH+]nnn2C)cc1	COc1ccc(-c2nnnn2C)cc1	mol25934	COc1ccc(-c2nnnn2C)cc1
3.22	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccccc1-c1nnn[nH]1	O=[N+]([O-])c1ccccc1-c1nnn[n-]1	mol13461	O=[N+]([O-])c1ccccc1-c1nnn[nH]1
-3.3	AttenGpKa training set	1	0	O=[N+]([O-])c1ccccc1-c1[nH]nn[nH+]1,O=[N+]([O-])c1ccccc1-c1nn[nH+][nH]1,O=[N+]([O-])c1ccccc1-c1n[nH+]n[nH]1	O=[N+]([O-])c1ccccc1-c1nnn[nH]1	mol13461	O=[N+]([O-])c1ccccc1-c1nnn[nH]1
-4.19	AttenGpKa training set	2	1	O=[N+]([O-])c1ccc(-c2[nH]n[nH+][nH+]2)cc1,O=[N+]([O-])c1ccc(-c2n[nH+][nH+][nH]2)cc1,O=[N+]([O-])c1ccc(-c2[nH][nH+]n[nH+]2)cc1	O=[N+]([O-])c1ccc(-c2n[nH+]n[nH]2)cc1,O=[N+]([O-])c1ccc(-c2nn[nH+][nH]2)cc1,O=[N+]([O-])c1ccc(-c2[nH]nn[nH+]2)cc1	mol13459	O=[N+]([O-])c1ccc(-c2nnn[nH]2)cc1
3.45	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(-c2nnn[nH]2)cc1	O=[N+]([O-])c1ccc(-c2nnn[n-]2)cc1	mol13459	O=[N+]([O-])c1ccc(-c2nnn[nH]2)cc1
3.5	AttenGpKa training set	0	-1	O=[N+]([O-])c1cccc(-c2nnn[nH]2)c1	O=[N+]([O-])c1cccc(-c2nnn[n-]2)c1	mol13458	O=[N+]([O-])c1cccc(-c2nnn[nH]2)c1
-3.38	AttenGpKa training set	1	0	O=[N+]([O-])c1cccc(-c2n[nH+]n[nH]2)c1,O=[N+]([O-])c1cccc(-c2nn[nH+][nH]2)c1,O=[N+]([O-])c1cccc(-c2[nH]nn[nH+]2)c1	O=[N+]([O-])c1cccc(-c2nnn[nH]2)c1	mol13458	O=[N+]([O-])c1cccc(-c2nnn[nH]2)c1
-3.99	AttenGpKa training set	2	1	O=[N+]([O-])c1ccc(-n2c[nH+]n[nH+]2)cc1,O=[N+]([O-])c1ccc(-n2cn[nH+][nH+]2)cc1,O=[N+]([O-])c1ccc(-n2c[nH+][nH+]n2)cc1	O=[N+]([O-])c1ccc(-n2cnn[nH+]2)cc1,O=[N+]([O-])c1ccc(-n2c[nH+]nn2)cc1,O=[N+]([O-])c1ccc(-n2cn[nH+]n2)cc1	mol13460	O=[N+]([O-])c1ccc(-n2cnnn2)cc1
-2.75	AttenGpKa training set	1	0	Cn1nn[nH+]c1-c1ccc(Cl)cc1,Cn1n[nH+]nc1-c1ccc(Cl)cc1,Cn1[nH+]nnc1-c1ccc(Cl)cc1	Cn1nnnc1-c1ccc(Cl)cc1	mol25948	Cn1nnnc1-c1ccc(Cl)cc1
-3.46	AttenGpKa training set	1	0	Cn1n[nH+]c(-c2ccc(Cl)cc2)n1,Cn1nnc(-c2ccc(Cl)cc2)[nH+]1,Cn1nc(-c2ccc(Cl)cc2)n[nH+]1	Cn1nnc(-c2ccc(Cl)cc2)n1	mol25949	Cn1nnc(-c2ccc(Cl)cc2)n1
6.09	AttenGpKa training set	-1	-2	C(CCc1nnn[nH]1)Cc1nnn[n-]1	C(CCc1nnn[n-]1)Cc1nnn[n-]1	mol25950	C(CCc1nnn[nH]1)Cc1nnn[nH]1
5.17	AttenGpKa training set	0	-1	C(CCc1nnn[nH]1)Cc1nnn[nH]1	C(CCc1nnn[nH]1)Cc1nnn[n-]1	mol25950	C(CCc1nnn[nH]1)Cc1nnn[nH]1
-4.02	AttenGpKa training set	2	1	CC1=[NH+]N(c2ccccc2)C(=[OH+])C1(C)C	CC1=[NH+]N(c2ccccc2)C(=O)C1(C)C	mol6878	CC1=NN(c2ccccc2)C(=O)C1(C)C
6.91	AttenGpKa training set	1	0	CO[C@@](O)(c1ccccc1)n1cc[nH+]c1	CO[C@@]([O-])(c1ccccc1)n1cc[nH+]c1,CO[C@@](O)(c1ccccc1)n1ccnc1	mol25961	COC(O)(c1ccccc1)n1ccnc1
8.58	AttenGpKa training set	0	-1	CO[C@@]([O-])(c1ccccc1)n1cc[nH+]c1,CO[C@@](O)(c1ccccc1)n1ccnc1	CO[C@@]([O-])(c1ccccc1)n1ccnc1	mol25961	COC(O)(c1ccccc1)n1ccnc1
10.18	AttenGpKa training set	0	-1	CO[C@@]([O-])(c1ccccc1)n1cc[nH+]c1,CO[C@@](O)(c1ccccc1)n1ccnc1	CO[C@@]([O-])(c1ccccc1)n1ccnc1	mol25961	COC(O)(c1ccccc1)n1ccnc1
5.66	AttenGpKa training set	1	0	CO[C@@](O)(c1ccccc1)n1cc[nH+]c1	CO[C@@]([O-])(c1ccccc1)n1cc[nH+]c1,CO[C@@](O)(c1ccccc1)n1ccnc1	mol25961	COC(O)(c1ccccc1)n1ccnc1
-4.1	AttenGpKa training set	1	0	Cn1n[nH+]c(-c2ccc([N+](=O)[O-])cc2)n1,Cn1nnc(-c2ccc([N+](=O)[O-])cc2)[nH+]1,Cn1nc(-c2ccc([N+](=O)[O-])cc2)n[nH+]1	Cn1nnc(-c2ccc([N+](=O)[O-])cc2)n1	mol25962	Cn1nnc(-c2ccc([N+](=O)[O-])cc2)n1
-3.99	AttenGpKa training set	1	0	Cn1nnc(-c2cccc([N+](=O)[O-])c2)[nH+]1,Cn1nc(-c2cccc([N+](=O)[O-])c2)n[nH+]1,Cn1n[nH+]c(-c2cccc([N+](=O)[O-])c2)n1	Cn1nnc(-c2cccc([N+](=O)[O-])c2)n1	mol25963	Cn1nnc(-c2cccc([N+](=O)[O-])c2)n1
-3.63	AttenGpKa training set	1	0	Cn1n[nH+]nc1-c1cccc([N+](=O)[O-])c1,Cn1nn[nH+]c1-c1cccc([N+](=O)[O-])c1,Cn1[nH+]nnc1-c1cccc([N+](=O)[O-])c1	Cn1nnnc1-c1cccc([N+](=O)[O-])c1	mol25964	Cn1nnnc1-c1cccc([N+](=O)[O-])c1
3.13	AttenGpKa training set	0	-1	O=C(O)c1cc(Br)cs1	O=C([O-])c1cc(Br)cs1	mol9476	O=C(O)c1cc(Br)cs1
3.24	AttenGpKa training set	0	-1	O=C(O)c1sccc1Br	O=C([O-])c1sccc1Br	mol25965	O=C(O)c1sccc1Br
2.81	AttenGpKa training set	0	-1	CS(=O)(=O)c1ccc(C(=O)O)s1	CS(=O)(=O)c1ccc(C(=O)[O-])s1	mol25966	CS(=O)(=O)c1ccc(C(=O)O)s1
2.56	AttenGpKa training set	0	-1	CS(=O)(=O)c1ccsc1C(=O)O	CS(=O)(=O)c1ccsc1C(=O)[O-]	mol25967	CS(=O)(=O)c1ccsc1C(=O)O
2.96	AttenGpKa training set	0	-1	O=C([O-])c1c[nH+]c(Br)s1,O=C(O)c1cnc(Br)s1	O=C([O-])c1cnc(Br)s1	mol13644	O=C(O)c1cnc(Br)s1
3.28	AttenGpKa training set	0	-1	O=C([O-])c1csc(Br)[nH+]1,O=C(O)c1csc(Br)n1	O=C([O-])c1csc(Br)n1	mol13645	O=C(O)c1csc(Br)n1
6.1	AttenGpKa training set	-1	-2	C(CCc1nnn[n-]1)CCc1nnn[nH]1	C(CCc1nnn[n-]1)CCc1nnn[n-]1	mol25974	C(CCc1nnn[nH]1)CCc1nnn[nH]1
5.23	AttenGpKa training set	0	-1	C(CCc1nnn[nH]1)CCc1nnn[nH]1	C(CCc1nnn[n-]1)CCc1nnn[nH]1	mol25974	C(CCc1nnn[nH]1)CCc1nnn[nH]1
3.93	AttenGpKa training set	1	0	C[NH+](C)CCc1ccccc1-c1nnn[nH]1,CN(C)CCc1ccccc1-c1n[nH+]n[nH]1,CN(C)CCc1ccccc1-c1[nH]nn[nH+]1,CN(C)CCc1ccccc1-c1nn[nH+][nH]1	CN(C)CCc1ccccc1-c1nnn[nH]1	mol25979	CN(C)CCc1ccccc1-c1nnn[nH]1
-4.05	AttenGpKa training set	1	0	Cc1cccc(-c2nn(CC(=O)[O-])[nH+][nH+]2)c1,Cc1cccc(-c2nn(CC(=O)O)n[nH+]2)c1,Cc1cccc(-c2nnn(CC(O)=[OH+])n2)c1,Cc1cccc(-c2n[nH+]n(CC(=O)O)n2)c1,Cc1cccc(-c2[nH+]nn(CC(=O)[O-])[nH+]2)c1,Cc1cccc(-c2nnn(CC(=O)O)[nH+]2)c1,Cc1cccc(-c2n[nH+]n(CC(=O)[O-])[nH+]2)c1	Cc1cccc(-c2n[nH+]n(CC(=O)[O-])n2)c1,Cc1cccc(-c2nn(CC(=O)[O-])n[nH+]2)c1,Cc1cccc(-c2nnn(CC(=O)[O-])[nH+]2)c1,Cc1cccc(-c2nnn(CC(=O)O)n2)c1	mol25985	Cc1cccc(-c2nnn(CC(=O)O)n2)c1
-3.74	AttenGpKa training set	1	0	Cc1ccc(-c2nn(CC(=O)[O-])[nH+][nH+]2)cc1,Cc1ccc(-c2n[nH+]n(CC(=O)[O-])[nH+]2)cc1,Cc1ccc(-c2n[nH+]n(CC(=O)O)n2)cc1,Cc1ccc(-c2nnn(CC(O)=[OH+])n2)cc1,Cc1ccc(-c2nnn(CC(=O)O)[nH+]2)cc1,Cc1ccc(-c2[nH+]nn(CC(=O)[O-])[nH+]2)cc1,Cc1ccc(-c2nn(CC(=O)O)n[nH+]2)cc1	Cc1ccc(-c2nnn(CC(=O)[O-])[nH+]2)cc1,Cc1ccc(-c2nnn(CC(=O)O)n2)cc1,Cc1ccc(-c2n[nH+]n(CC(=O)[O-])n2)cc1,Cc1ccc(-c2nn(CC(=O)[O-])n[nH+]2)cc1	mol25984	Cc1ccc(-c2nnn(CC(=O)O)n2)cc1
-3.03	AttenGpKa training set	2	1	Cc1cccc(-c2n[nH+][nH+]n2CC(=O)O)c1,Cc1cccc(-c2nn[nH+]n2CC(O)=[OH+])c1,Cc1cccc(-c2[nH+][nH+]nn2CC(=O)O)c1,Cc1cccc(-c2[nH+]n[nH+]n2CC(=O)O)c1,Cc1cccc(-c2[nH+]nnn2CC(O)=[OH+])c1,Cc1cccc(-c2n[nH+]nn2CC(O)=[OH+])c1,Cc1cccc(-c2[nH+][nH+][nH+]n2CC(=O)[O-])c1	Cc1cccc(-c2nn[nH+]n2CC(=O)O)c1,Cc1cccc(-c2n[nH+][nH+]n2CC(=O)[O-])c1,Cc1cccc(-c2[nH+][nH+]nn2CC(=O)[O-])c1,Cc1cccc(-c2nnnn2CC(O)=[OH+])c1,Cc1cccc(-c2[nH+]nnn2CC(=O)O)c1,Cc1cccc(-c2n[nH+]nn2CC(=O)O)c1,Cc1cccc(-c2[nH+]n[nH+]n2CC(=O)[O-])c1	mol25987	Cc1cccc(-c2nnnn2CC(=O)O)c1
-2.95	AttenGpKa training set	2	1	Cc1ccc(-c2[nH+][nH+][nH+]n2CC(=O)[O-])cc1,Cc1ccc(-c2[nH+][nH+]nn2CC(=O)O)cc1,Cc1ccc(-c2[nH+]nnn2CC(O)=[OH+])cc1,Cc1ccc(-c2n[nH+]nn2CC(O)=[OH+])cc1,Cc1ccc(-c2[nH+]n[nH+]n2CC(=O)O)cc1,Cc1ccc(-c2nn[nH+]n2CC(O)=[OH+])cc1,Cc1ccc(-c2n[nH+][nH+]n2CC(=O)O)cc1	Cc1ccc(-c2[nH+]nnn2CC(=O)O)cc1,Cc1ccc(-c2n[nH+]nn2CC(=O)O)cc1,Cc1ccc(-c2n[nH+][nH+]n2CC(=O)[O-])cc1,Cc1ccc(-c2[nH+]n[nH+]n2CC(=O)[O-])cc1,Cc1ccc(-c2[nH+][nH+]nn2CC(=O)[O-])cc1,Cc1ccc(-c2nnnn2CC(O)=[OH+])cc1,Cc1ccc(-c2nn[nH+]n2CC(=O)O)cc1	mol25986	Cc1ccc(-c2nnnn2CC(=O)O)cc1
-2.96	AttenGpKa training set	2	1	c1ccc(-c2[nH+][nH+]nn2-c2ccccc2)cc1,c1ccc(-c2n[nH+][nH+]n2-c2ccccc2)cc1,c1ccc(-c2[nH+]n[nH+]n2-c2ccccc2)cc1	c1ccc(-c2n[nH+]nn2-c2ccccc2)cc1,c1ccc(-c2nn[nH+]n2-c2ccccc2)cc1,c1ccc(-c2[nH+]nnn2-c2ccccc2)cc1	mol25992	c1ccc(-c2nnnn2-c2ccccc2)cc1
-3.7	AttenGpKa training set	2	1	Brc1cccc(-n2c[nH+][nH+]n2)c1,Brc1cccc(-n2c[nH+]n[nH+]2)c1,Brc1cccc(-n2cn[nH+][nH+]2)c1	Brc1cccc(-n2c[nH+]nn2)c1,Brc1cccc(-n2cn[nH+]n2)c1,Brc1cccc(-n2cnn[nH+]2)c1	mol25995	Brc1cccc(-n2cnnn2)c1
-2.56	AttenGpKa training set	1	0	Brc1ccc(-c2[nH]nn[nH+]2)cc1,Brc1ccc(-c2n[nH+]n[nH]2)cc1,Brc1ccc(-c2nn[nH+][nH]2)cc1	Brc1ccc(-c2nnn[nH]2)cc1	mol12760	Brc1ccc(-c2nnn[nH]2)cc1
4.49	AttenGpKa training set	0	-1	CCOC(=O)c1cc([O-])n(-c2ccccc2)[nH+]1,CCOC(=O)c1cc(O)n(-c2ccccc2)n1	CCOC(=O)c1cc([O-])n(-c2ccccc2)n1	mol25999	CCOC(=O)c1cc(O)n(-c2ccccc2)n1
-2.57	AttenGpKa training set	1	0	Cc1ccc(-n2[nH+]nnc2-c2ccccc2)cc1,Cc1ccc(-n2n[nH+]nc2-c2ccccc2)cc1,Cc1ccc(-n2nn[nH+]c2-c2ccccc2)cc1	Cc1ccc(-n2nnnc2-c2ccccc2)cc1	mol26004	Cc1ccc(-n2nnnc2-c2ccccc2)cc1
2.94	AttenGpKa training set	0	-1	O=C(O)c1ccc(I)o1	O=C([O-])c1ccc(I)o1	mol13578	O=C(O)c1ccc(I)o1
-3.89	AttenGpKa training set	1	0	Cn1n[nH+]c(-c2cccc(Br)c2)n1,Cn1nnc(-c2cccc(Br)c2)[nH+]1,Cn1nc(-c2cccc(Br)c2)n[nH+]1	Cn1nnc(-c2cccc(Br)c2)n1	mol26005	Cn1nnc(-c2cccc(Br)c2)n1
-3.41	AttenGpKa training set	1	0	Cn1nnc(-c2ccc(Br)cc2)[nH+]1,Cn1nc(-c2ccc(Br)cc2)n[nH+]1,Cn1n[nH+]c(-c2ccc(Br)cc2)n1	Cn1nnc(-c2ccc(Br)cc2)n1	mol26006	Cn1nnc(-c2ccc(Br)cc2)n1
-2.75	AttenGpKa training set	1	0	Cn1nn[nH+]c1-c1ccc(Br)cc1,Cn1[nH+]nnc1-c1ccc(Br)cc1,Cn1n[nH+]nc1-c1ccc(Br)cc1	Cn1nnnc1-c1ccc(Br)cc1	mol26007	Cn1nnnc1-c1ccc(Br)cc1
4.62	AttenGpKa training set	0	-1	Brc1ccc(Cc2nn[nH]n2)cc1	Brc1ccc(Cc2nn[n-]n2)cc1	mol21256	Brc1ccc(Cc2nn[nH]n2)cc1
-4.97	AttenGpKa training set	2	1	O=C(O)Cn1n[nH+]c(-c2cccc(Cl)c2)[nH+]1,OC(=[OH+])Cn1nc(-c2cccc(Cl)c2)n[nH+]1,O=C(O)Cn1[nH+]nc(-c2cccc(Cl)c2)[nH+]1,O=C(O)Cn1nc(-c2cccc(Cl)c2)[nH+][nH+]1,OC(=[OH+])Cn1nnc(-c2cccc(Cl)c2)[nH+]1,O=C([O-])Cn1[nH+][nH+]c(-c2cccc(Cl)c2)[nH+]1,OC(=[OH+])Cn1n[nH+]c(-c2cccc(Cl)c2)n1	O=C(O)Cn1nnc(-c2cccc(Cl)c2)[nH+]1,O=C(O)Cn1nc(-c2cccc(Cl)c2)n[nH+]1,O=C(O)Cn1n[nH+]c(-c2cccc(Cl)c2)n1,O=C([O-])Cn1nc(-c2cccc(Cl)c2)[nH+][nH+]1,OC(=[OH+])Cn1nnc(-c2cccc(Cl)c2)n1,O=C([O-])Cn1[nH+]nc(-c2cccc(Cl)c2)[nH+]1,O=C([O-])Cn1n[nH+]c(-c2cccc(Cl)c2)[nH+]1	mol26008	O=C(O)Cn1nnc(-c2cccc(Cl)c2)n1
-3.65	AttenGpKa training set	2	1	O=C(O)Cn1[nH+]n[nH+]c1-c1cccc(Cl)c1,O=C([O-])Cn1[nH+][nH+][nH+]c1-c1cccc(Cl)c1,O=C(O)Cn1n[nH+][nH+]c1-c1cccc(Cl)c1,O=C(O)Cn1[nH+][nH+]nc1-c1cccc(Cl)c1,OC(=[OH+])Cn1n[nH+]nc1-c1cccc(Cl)c1,OC(=[OH+])Cn1nn[nH+]c1-c1cccc(Cl)c1,OC(=[OH+])Cn1[nH+]nnc1-c1cccc(Cl)c1	O=C([O-])Cn1n[nH+][nH+]c1-c1cccc(Cl)c1,O=C(O)Cn1nn[nH+]c1-c1cccc(Cl)c1,O=C([O-])Cn1[nH+][nH+]nc1-c1cccc(Cl)c1,O=C(O)Cn1n[nH+]nc1-c1cccc(Cl)c1,O=C(O)Cn1[nH+]nnc1-c1cccc(Cl)c1,O=C([O-])Cn1[nH+]n[nH+]c1-c1cccc(Cl)c1,OC(=[OH+])Cn1nnnc1-c1cccc(Cl)c1	mol26010	O=C(O)Cn1nnnc1-c1cccc(Cl)c1
-3.73	AttenGpKa training set	2	1	O=C(O)Cn1[nH+]n[nH+]c1-c1ccc(Cl)cc1,O=C(O)Cn1[nH+][nH+]nc1-c1ccc(Cl)cc1,OC(=[OH+])Cn1n[nH+]nc1-c1ccc(Cl)cc1,OC(=[OH+])Cn1nn[nH+]c1-c1ccc(Cl)cc1,OC(=[OH+])Cn1[nH+]nnc1-c1ccc(Cl)cc1,O=C(O)Cn1n[nH+][nH+]c1-c1ccc(Cl)cc1,O=C([O-])Cn1[nH+][nH+][nH+]c1-c1ccc(Cl)cc1	O=C(O)Cn1[nH+]nnc1-c1ccc(Cl)cc1,O=C([O-])Cn1[nH+]n[nH+]c1-c1ccc(Cl)cc1,O=C([O-])Cn1[nH+][nH+]nc1-c1ccc(Cl)cc1,OC(=[OH+])Cn1nnnc1-c1ccc(Cl)cc1,O=C(O)Cn1n[nH+]nc1-c1ccc(Cl)cc1,O=C(O)Cn1nn[nH+]c1-c1ccc(Cl)cc1,O=C([O-])Cn1n[nH+][nH+]c1-c1ccc(Cl)cc1	mol26011	O=C(O)Cn1nnnc1-c1ccc(Cl)cc1
-4.5	AttenGpKa training set	2	1	OC(=[OH+])Cn1n[nH+]c(-c2ccc(Cl)cc2)n1,OC(=[OH+])Cn1nc(-c2ccc(Cl)cc2)n[nH+]1,O=C([O-])Cn1[nH+][nH+]c(-c2ccc(Cl)cc2)[nH+]1,O=C(O)Cn1[nH+]nc(-c2ccc(Cl)cc2)[nH+]1,O=C(O)Cn1n[nH+]c(-c2ccc(Cl)cc2)[nH+]1,OC(=[OH+])Cn1nnc(-c2ccc(Cl)cc2)[nH+]1,O=C(O)Cn1nc(-c2ccc(Cl)cc2)[nH+][nH+]1	O=C(O)Cn1nc(-c2ccc(Cl)cc2)n[nH+]1,O=C(O)Cn1nnc(-c2ccc(Cl)cc2)[nH+]1,OC(=[OH+])Cn1nnc(-c2ccc(Cl)cc2)n1,O=C([O-])Cn1n[nH+]c(-c2ccc(Cl)cc2)[nH+]1,O=C([O-])Cn1nc(-c2ccc(Cl)cc2)[nH+][nH+]1,O=C(O)Cn1n[nH+]c(-c2ccc(Cl)cc2)n1,O=C([O-])Cn1[nH+]nc(-c2ccc(Cl)cc2)[nH+]1	mol26009	O=C(O)Cn1nnc(-c2ccc(Cl)cc2)n1
-5.22	AttenGpKa training set	2	1	O=C([O-])Cn1[nH+][nH+]c(-c2ccc([N+](=O)[O-])cc2)[nH+]1,O=C(O)Cn1[nH+]nc(-c2ccc([N+](=O)[O-])cc2)[nH+]1,O=C(O)Cn1nc(-c2ccc([N+](=O)[O-])cc2)[nH+][nH+]1,O=C(O)Cn1n[nH+]c(-c2ccc([N+](=O)[O-])cc2)[nH+]1	O=C(O)Cn1nnc(-c2ccc([N+](=O)[O-])cc2)[nH+]1,O=C([O-])Cn1[nH+]nc(-c2ccc([N+](=O)[O-])cc2)[nH+]1,O=C([O-])Cn1nc(-c2ccc([N+](=O)[O-])cc2)[nH+][nH+]1,O=C(O)Cn1nc(-c2ccc([N+](=O)[O-])cc2)n[nH+]1,O=C([O-])Cn1n[nH+]c(-c2ccc([N+](=O)[O-])cc2)[nH+]1,O=C(O)Cn1n[nH+]c(-c2ccc([N+](=O)[O-])cc2)n1	mol26015	O=C(O)Cn1nnc(-c2ccc([N+](=O)[O-])cc2)n1
-4.4	AttenGpKa training set	2	1	O=C(O)Cn1n[nH+][nH+]c1-c1cccc([N+](=O)[O-])c1,O=C(O)Cn1[nH+]n[nH+]c1-c1cccc([N+](=O)[O-])c1,O=C(O)Cn1[nH+][nH+]nc1-c1cccc([N+](=O)[O-])c1,O=C([O-])Cn1[nH+][nH+][nH+]c1-c1cccc([N+](=O)[O-])c1	O=C(O)Cn1n[nH+]nc1-c1cccc([N+](=O)[O-])c1,O=C([O-])Cn1[nH+]n[nH+]c1-c1cccc([N+](=O)[O-])c1,O=C([O-])Cn1n[nH+][nH+]c1-c1cccc([N+](=O)[O-])c1,O=C([O-])Cn1[nH+][nH+]nc1-c1cccc([N+](=O)[O-])c1,O=C(O)Cn1nn[nH+]c1-c1cccc([N+](=O)[O-])c1,O=C(O)Cn1[nH+]nnc1-c1cccc([N+](=O)[O-])c1	mol26016	O=C(O)Cn1nnnc1-c1cccc([N+](=O)[O-])c1
-4.41	AttenGpKa training set	2	1	O=C(O)Cn1[nH+]n[nH+]c1-c1ccc([N+](=O)[O-])cc1,O=C(O)Cn1n[nH+][nH+]c1-c1ccc([N+](=O)[O-])cc1,O=C([O-])Cn1[nH+][nH+][nH+]c1-c1ccc([N+](=O)[O-])cc1,O=C(O)Cn1[nH+][nH+]nc1-c1ccc([N+](=O)[O-])cc1	O=C([O-])Cn1[nH+][nH+]nc1-c1ccc([N+](=O)[O-])cc1,O=C(O)Cn1nn[nH+]c1-c1ccc([N+](=O)[O-])cc1,O=C(O)Cn1[nH+]nnc1-c1ccc([N+](=O)[O-])cc1,O=C(O)Cn1n[nH+]nc1-c1ccc([N+](=O)[O-])cc1,O=C([O-])Cn1n[nH+][nH+]c1-c1ccc([N+](=O)[O-])cc1,O=C([O-])Cn1[nH+]n[nH+]c1-c1ccc([N+](=O)[O-])cc1	mol26017	O=C(O)Cn1nnnc1-c1ccc([N+](=O)[O-])cc1
-5.19	AttenGpKa training set	2	1	O=C(O)Cn1n[nH+]c(-c2cccc([N+](=O)[O-])c2)[nH+]1,O=C(O)Cn1nc(-c2cccc([N+](=O)[O-])c2)[nH+][nH+]1,O=C([O-])Cn1[nH+][nH+]c(-c2cccc([N+](=O)[O-])c2)[nH+]1,O=C(O)Cn1[nH+]nc(-c2cccc([N+](=O)[O-])c2)[nH+]1	O=C(O)Cn1nnc(-c2cccc([N+](=O)[O-])c2)[nH+]1,O=C([O-])Cn1nc(-c2cccc([N+](=O)[O-])c2)[nH+][nH+]1,O=C(O)Cn1nc(-c2cccc([N+](=O)[O-])c2)n[nH+]1,O=C([O-])Cn1[nH+]nc(-c2cccc([N+](=O)[O-])c2)[nH+]1,O=C(O)Cn1n[nH+]c(-c2cccc([N+](=O)[O-])c2)n1,O=C([O-])Cn1n[nH+]c(-c2cccc([N+](=O)[O-])c2)[nH+]1	mol26018	O=C(O)Cn1nnc(-c2cccc([N+](=O)[O-])c2)n1
8.12	AttenGpKa training set	1	0	C[C@](O)(Oc1ccc([N+](=O)[O-])cc1)n1cc[nH+]c1	C[C@]([O-])(Oc1ccc([N+](=O)[O-])cc1)n1cc[nH+]c1,C[C@](O)(Oc1ccc([N+](=O)[O-])cc1)n1ccnc1	mol26019	CC(O)(Oc1ccc([N+](=O)[O-])cc1)n1ccnc1
5.56	AttenGpKa training set	1	0	C[C@](O)(Oc1ccc([N+](=O)[O-])cc1)n1cc[nH+]c1	C[C@]([O-])(Oc1ccc([N+](=O)[O-])cc1)n1cc[nH+]c1,C[C@](O)(Oc1ccc([N+](=O)[O-])cc1)n1ccnc1	mol26019	CC(O)(Oc1ccc([N+](=O)[O-])cc1)n1ccnc1
-2.2	AttenGpKa training set	1	0	COc1ccc(-n2n[nH+]nc2-c2ccccc2)cc1,COc1ccc(-n2[nH+]nnc2-c2ccccc2)cc1,COc1ccc(-n2nn[nH+]c2-c2ccccc2)cc1	COc1ccc(-n2nnnc2-c2ccccc2)cc1	mol26022	COc1ccc(-n2nnnc2-c2ccccc2)cc1
6.65	AttenGpKa training set	-1	-2	Cc1cc([O-])n(-c2ccc(S(=O)(=O)O)cc2)n1,Cc1cc(O)n(-c2ccc(S(=O)(=O)[O-])cc2)n1,Cc1cc([O-])n(-c2ccc(S(=O)(=O)[O-])cc2)[nH+]1	Cc1cc([O-])n(-c2ccc(S(=O)(=O)[O-])cc2)n1	mol26023	Cc1cc(O)n(-c2ccc(S(=O)(=O)O)cc2)n1
1.07	AttenGpKa training set	0	-1	Cc1cc(O)n(-c2ccc(S(=O)(=O)[O-])cc2)[nH+]1,Cc1cc([O-])n(-c2ccc(S(=O)(=O)O)cc2)[nH+]1,Cc1cc(O)n(-c2ccc(S(=O)(=O)O)cc2)n1	Cc1cc([O-])n(-c2ccc(S(=O)(=O)O)cc2)n1,Cc1cc(O)n(-c2ccc(S(=O)(=O)[O-])cc2)n1,Cc1cc([O-])n(-c2ccc(S(=O)(=O)[O-])cc2)[nH+]1	mol26023	Cc1cc(O)n(-c2ccc(S(=O)(=O)O)cc2)n1
3.37	AttenGpKa training set	0	-1	O=C(O)c1ccc(I)s1	O=C([O-])c1ccc(I)s1	mol26024	O=C(O)c1ccc(I)s1
3.26	AttenGpKa training set	0	-1	O=C(O)c1sccc1I	O=C([O-])c1sccc1I	mol26025	O=C(O)c1sccc1I
-3.2	AttenGpKa training set	2	1	Clc1cccc(-n2[nH+]n[nH+]c2-c2ccccc2)c1,Clc1cccc(-n2n[nH+][nH+]c2-c2ccccc2)c1,Clc1cccc(-n2[nH+][nH+]nc2-c2ccccc2)c1	Clc1cccc(-n2nn[nH+]c2-c2ccccc2)c1,Clc1cccc(-n2[nH+]nnc2-c2ccccc2)c1,Clc1cccc(-n2n[nH+]nc2-c2ccccc2)c1	mol26030	Clc1cccc(-n2nnnc2-c2ccccc2)c1
-3.08	AttenGpKa training set	2	1	Clc1ccc(-n2[nH+][nH+]nc2-c2ccccc2)cc1,Clc1ccc(-n2n[nH+][nH+]c2-c2ccccc2)cc1,Clc1ccc(-n2[nH+]n[nH+]c2-c2ccccc2)cc1	Clc1ccc(-n2[nH+]nnc2-c2ccccc2)cc1,Clc1ccc(-n2n[nH+]nc2-c2ccccc2)cc1,Clc1ccc(-n2nn[nH+]c2-c2ccccc2)cc1	mol26031	Clc1ccc(-n2nnnc2-c2ccccc2)cc1
-3.51	AttenGpKa training set	2	1	O=[N+]([O-])c1cccc(-n2[nH+]n[nH+]c2-c2ccccc2)c1,O=[N+]([O-])c1cccc(-n2n[nH+][nH+]c2-c2ccccc2)c1,O=[N+]([O-])c1cccc(-n2[nH+][nH+]nc2-c2ccccc2)c1	O=[N+]([O-])c1cccc(-n2[nH+]nnc2-c2ccccc2)c1,O=[N+]([O-])c1cccc(-n2nn[nH+]c2-c2ccccc2)c1,O=[N+]([O-])c1cccc(-n2n[nH+]nc2-c2ccccc2)c1	mol26037	O=[N+]([O-])c1cccc(-n2nnnc2-c2ccccc2)c1
-3.66	AttenGpKa training set	2	1	O=[N+]([O-])c1ccc(-n2[nH+]n[nH+]c2-c2ccccc2)cc1,O=[N+]([O-])c1ccc(-n2n[nH+][nH+]c2-c2ccccc2)cc1,O=[N+]([O-])c1ccc(-n2[nH+][nH+]nc2-c2ccccc2)cc1	O=[N+]([O-])c1ccc(-n2[nH+]nnc2-c2ccccc2)cc1,O=[N+]([O-])c1ccc(-n2n[nH+]nc2-c2ccccc2)cc1,O=[N+]([O-])c1ccc(-n2nn[nH+]c2-c2ccccc2)cc1	mol26038	O=[N+]([O-])c1ccc(-n2nnnc2-c2ccccc2)cc1
-2.66	AttenGpKa training set	1	0	Ic1ccc(-c2nn[nH+][nH]2)cc1,Ic1ccc(-c2[nH]nn[nH+]2)cc1,Ic1ccc(-c2n[nH+]n[nH]2)cc1	Ic1ccc(-c2nnn[nH]2)cc1	mol12758	Ic1ccc(-c2nnn[nH]2)cc1
-4.54	AttenGpKa training set	2	1	O=C([O-])Cn1[nH+][nH+]c(-c2ccc(Br)cc2)[nH+]1,OC(=[OH+])Cn1nnc(-c2ccc(Br)cc2)[nH+]1,OC(=[OH+])Cn1nc(-c2ccc(Br)cc2)n[nH+]1,O=C(O)Cn1[nH+]nc(-c2ccc(Br)cc2)[nH+]1,O=C(O)Cn1n[nH+]c(-c2ccc(Br)cc2)[nH+]1,OC(=[OH+])Cn1n[nH+]c(-c2ccc(Br)cc2)n1,O=C(O)Cn1nc(-c2ccc(Br)cc2)[nH+][nH+]1	O=C([O-])Cn1nc(-c2ccc(Br)cc2)[nH+][nH+]1,O=C([O-])Cn1n[nH+]c(-c2ccc(Br)cc2)[nH+]1,O=C([O-])Cn1[nH+]nc(-c2ccc(Br)cc2)[nH+]1,O=C(O)Cn1nnc(-c2ccc(Br)cc2)[nH+]1,O=C(O)Cn1nc(-c2ccc(Br)cc2)n[nH+]1,OC(=[OH+])Cn1nnc(-c2ccc(Br)cc2)n1,O=C(O)Cn1n[nH+]c(-c2ccc(Br)cc2)n1	mol26039	O=C(O)Cn1nnc(-c2ccc(Br)cc2)n1
-3.63	AttenGpKa training set	2	1	O=C([O-])Cn1[nH+][nH+][nH+]c1-c1ccc(Br)cc1,O=C(O)Cn1n[nH+][nH+]c1-c1ccc(Br)cc1,O=C(O)Cn1[nH+]n[nH+]c1-c1ccc(Br)cc1,OC(=[OH+])Cn1[nH+]nnc1-c1ccc(Br)cc1,OC(=[OH+])Cn1n[nH+]nc1-c1ccc(Br)cc1,OC(=[OH+])Cn1nn[nH+]c1-c1ccc(Br)cc1,O=C(O)Cn1[nH+][nH+]nc1-c1ccc(Br)cc1	OC(=[OH+])Cn1nnnc1-c1ccc(Br)cc1,O=C([O-])Cn1[nH+]n[nH+]c1-c1ccc(Br)cc1,O=C([O-])Cn1n[nH+][nH+]c1-c1ccc(Br)cc1,O=C(O)Cn1[nH+]nnc1-c1ccc(Br)cc1,O=C([O-])Cn1[nH+][nH+]nc1-c1ccc(Br)cc1,O=C(O)Cn1nn[nH+]c1-c1ccc(Br)cc1,O=C(O)Cn1n[nH+]nc1-c1ccc(Br)cc1	mol26040	O=C(O)Cn1nnnc1-c1ccc(Br)cc1
7.58	AttenGpKa training set	1	0	C[C@](O)(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])n1cc[nH+]c1	C[C@]([O-])(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])n1cc[nH+]c1,C[C@](O)(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])n1ccnc1	mol26045	CC(O)(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])n1ccnc1
5.43	AttenGpKa training set	1	0	C[C@](O)(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])n1cc[nH+]c1	C[C@]([O-])(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])n1cc[nH+]c1,C[C@](O)(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])n1ccnc1	mol26045	CC(O)(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])n1ccnc1
-7.32	AttenGpKa training set	4	3	Cc1ccc(-n2n[nH+][nH+]c2-c2n[nH+][nH+]n2-c2ccc(C)cc2)cc1,Cc1ccc(-n2[nH+][nH+]nc2-c2[nH+]n[nH+]n2-c2ccc(C)cc2)cc1,Cc1ccc(-n2n[nH+]nc2-c2[nH+][nH+][nH+]n2-c2ccc(C)cc2)cc1,Cc1ccc(-n2n[nH+][nH+]c2-c2[nH+]n[nH+]n2-c2ccc(C)cc2)cc1,Cc1ccc(-n2n[nH+][nH+]c2-c2[nH+][nH+]nn2-c2ccc(C)cc2)cc1,Cc1ccc(-n2nn[nH+]c2-c2[nH+][nH+][nH+]n2-c2ccc(C)cc2)cc1,Cc1ccc(-n2[nH+][nH+]nc2-c2n[nH+][nH+]n2-c2ccc(C)cc2)cc1,Cc1ccc(-n2[nH+]nnc2-c2[nH+][nH+][nH+]n2-c2ccc(C)cc2)cc1,Cc1ccc(-n2[nH+]n[nH+]c2-c2[nH+]n[nH+]n2-c2ccc(C)cc2)cc1	Cc1ccc(-n2n[nH+]nc2-c2[nH+][nH+]nn2-c2ccc(C)cc2)cc1,Cc1ccc(-n2[nH+]nnc2-c2[nH+]n[nH+]n2-c2ccc(C)cc2)cc1,Cc1ccc(-n2nn[nH+]c2-c2n[nH+][nH+]n2-c2ccc(C)cc2)cc1,Cc1ccc(-n2n[nH+]nc2-c2[nH+]n[nH+]n2-c2ccc(C)cc2)cc1,Cc1ccc(-n2nn[nH+]c2-c2[nH+][nH+]nn2-c2ccc(C)cc2)cc1,Cc1ccc(-n2nnnc2-c2[nH+][nH+][nH+]n2-c2ccc(C)cc2)cc1,Cc1ccc(-n2n[nH+][nH+]c2-c2nn[nH+]n2-c2ccc(C)cc2)cc1,Cc1ccc(-n2n[nH+]nc2-c2n[nH+][nH+]n2-c2ccc(C)cc2)cc1,Cc1ccc(-n2nn[nH+]c2-c2[nH+]n[nH+]n2-c2ccc(C)cc2)cc1,Cc1ccc(-n2[nH+]nnc2-c2n[nH+][nH+]n2-c2ccc(C)cc2)cc1	mol26047	Cc1ccc(-n2nnnc2-c2nnnn2-c2ccc(C)cc2)cc1
-7.86	AttenGpKa training set	4	3	Clc1ccc(-n2nn[nH+]c2-c2[nH+][nH+][nH+]n2-c2ccc(Cl)cc2)cc1,Clc1ccc(-n2n[nH+]nc2-c2[nH+][nH+][nH+]n2-c2ccc(Cl)cc2)cc1,Clc1ccc(-n2n[nH+][nH+]c2-c2n[nH+][nH+]n2-c2ccc(Cl)cc2)cc1,Clc1ccc(-n2[nH+]nnc2-c2[nH+][nH+][nH+]n2-c2ccc(Cl)cc2)cc1,Clc1ccc(-n2[nH+][nH+]nc2-c2n[nH+][nH+]n2-c2ccc(Cl)cc2)cc1,Clc1ccc(-n2[nH+][nH+]nc2-c2[nH+]n[nH+]n2-c2ccc(Cl)cc2)cc1,Clc1ccc(-n2n[nH+][nH+]c2-c2[nH+]n[nH+]n2-c2ccc(Cl)cc2)cc1,Clc1ccc(-n2[nH+]n[nH+]c2-c2[nH+]n[nH+]n2-c2ccc(Cl)cc2)cc1,Clc1ccc(-n2n[nH+][nH+]c2-c2[nH+][nH+]nn2-c2ccc(Cl)cc2)cc1	Clc1ccc(-n2nnnc2-c2[nH+][nH+][nH+]n2-c2ccc(Cl)cc2)cc1,Clc1ccc(-n2n[nH+]nc2-c2[nH+]n[nH+]n2-c2ccc(Cl)cc2)cc1,Clc1ccc(-n2nn[nH+]c2-c2[nH+]n[nH+]n2-c2ccc(Cl)cc2)cc1,Clc1ccc(-n2[nH+]nnc2-c2n[nH+][nH+]n2-c2ccc(Cl)cc2)cc1,Clc1ccc(-n2[nH+]nnc2-c2[nH+]n[nH+]n2-c2ccc(Cl)cc2)cc1,Clc1ccc(-n2nn[nH+]c2-c2n[nH+][nH+]n2-c2ccc(Cl)cc2)cc1,Clc1ccc(-n2n[nH+]nc2-c2n[nH+][nH+]n2-c2ccc(Cl)cc2)cc1,Clc1ccc(-n2n[nH+][nH+]c2-c2nn[nH+]n2-c2ccc(Cl)cc2)cc1,Clc1ccc(-n2n[nH+]nc2-c2[nH+][nH+]nn2-c2ccc(Cl)cc2)cc1,Clc1ccc(-n2nn[nH+]c2-c2[nH+][nH+]nn2-c2ccc(Cl)cc2)cc1	mol26048	Clc1ccc(-n2nnnc2-c2nnnn2-c2ccc(Cl)cc2)cc1
-8.14	AttenGpKa training set	3	2	O=[N+]([O-])c1ccc(-n2nn[nH+]c2-c2[nH+]n[nH+]n2-c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(-n2n[nH+]nc2-c2n[nH+][nH+]n2-c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(-n2[nH+]nnc2-c2[nH+]n[nH+]n2-c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(-n2nnnc2-c2[nH+][nH+][nH+]n2-c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(-n2[nH+]nnc2-c2n[nH+][nH+]n2-c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(-n2n[nH+]nc2-c2[nH+][nH+]nn2-c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(-n2nn[nH+]c2-c2[nH+][nH+]nn2-c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(-n2n[nH+]nc2-c2[nH+]n[nH+]n2-c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(-n2n[nH+][nH+]c2-c2nn[nH+]n2-c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(-n2nn[nH+]c2-c2n[nH+][nH+]n2-c2ccc([N+](=O)[O-])cc2)cc1	O=[N+]([O-])c1ccc(-n2n[nH+]nc2-c2n[nH+]nn2-c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(-n2n[nH+]nc2-c2nn[nH+]n2-c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(-n2[nH+]nnc2-c2nn[nH+]n2-c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(-n2nnnc2-c2[nH+][nH+]nn2-c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(-n2nn[nH+]c2-c2nn[nH+]n2-c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(-n2nnnc2-c2[nH+]n[nH+]n2-c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(-n2nn[nH+]c2-c2[nH+]nnn2-c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(-n2n[nH+]nc2-c2[nH+]nnn2-c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(-n2nnnc2-c2n[nH+][nH+]n2-c2ccc([N+](=O)[O-])cc2)cc1	mol26049	O=[N+]([O-])c1ccc(-n2nnnc2-c2nnnn2-c2ccc([N+](=O)[O-])cc2)cc1
-7.85	AttenGpKa training set	4	3	Brc1ccc(-n2n[nH+][nH+]c2-c2n[nH+][nH+]n2-c2ccc(Br)cc2)cc1,Brc1ccc(-n2n[nH+][nH+]c2-c2[nH+]n[nH+]n2-c2ccc(Br)cc2)cc1,Brc1ccc(-n2nn[nH+]c2-c2[nH+][nH+][nH+]n2-c2ccc(Br)cc2)cc1,Brc1ccc(-n2[nH+][nH+]nc2-c2[nH+]n[nH+]n2-c2ccc(Br)cc2)cc1,Brc1ccc(-n2[nH+]nnc2-c2[nH+][nH+][nH+]n2-c2ccc(Br)cc2)cc1,Brc1ccc(-n2n[nH+]nc2-c2[nH+][nH+][nH+]n2-c2ccc(Br)cc2)cc1,Brc1ccc(-n2[nH+][nH+]nc2-c2n[nH+][nH+]n2-c2ccc(Br)cc2)cc1,Brc1ccc(-n2n[nH+][nH+]c2-c2[nH+][nH+]nn2-c2ccc(Br)cc2)cc1,Brc1ccc(-n2[nH+]n[nH+]c2-c2[nH+]n[nH+]n2-c2ccc(Br)cc2)cc1	Brc1ccc(-n2nn[nH+]c2-c2[nH+][nH+]nn2-c2ccc(Br)cc2)cc1,Brc1ccc(-n2nn[nH+]c2-c2n[nH+][nH+]n2-c2ccc(Br)cc2)cc1,Brc1ccc(-n2n[nH+][nH+]c2-c2nn[nH+]n2-c2ccc(Br)cc2)cc1,Brc1ccc(-n2nn[nH+]c2-c2[nH+]n[nH+]n2-c2ccc(Br)cc2)cc1,Brc1ccc(-n2[nH+]nnc2-c2[nH+]n[nH+]n2-c2ccc(Br)cc2)cc1,Brc1ccc(-n2n[nH+]nc2-c2[nH+][nH+]nn2-c2ccc(Br)cc2)cc1,Brc1ccc(-n2n[nH+]nc2-c2n[nH+][nH+]n2-c2ccc(Br)cc2)cc1,Brc1ccc(-n2n[nH+]nc2-c2[nH+]n[nH+]n2-c2ccc(Br)cc2)cc1,Brc1ccc(-n2nnnc2-c2[nH+][nH+][nH+]n2-c2ccc(Br)cc2)cc1,Brc1ccc(-n2[nH+]nnc2-c2n[nH+][nH+]n2-c2ccc(Br)cc2)cc1	mol26050	Brc1ccc(-n2nnnc2-c2nnnn2-c2ccc(Br)cc2)cc1
5.27	AttenGpKa training set	1	0	c1ccc2[nH+]cccc2c1	c1ccc2ncccc2c1	mol4346	c1ccc2ncccc2c1
5.435	AttenGpKa training set	1	0	c1ccc2c[nH+]ccc2c1	c1ccc2cnccc2c1	mol4321	c1ccc2cnccc2c1
4.62	AttenGpKa training set	1	0	Cc1cccc2[nH+]cccc12	Cc1cccc2ncccc12	mol4452	Cc1cccc2ncccc12
4.92	AttenGpKa training set	1	0	Cc1ccc2[nH+]cccc2c1	Cc1ccc2ncccc2c1	mol4453	Cc1ccc2ncccc2c1
5.08	AttenGpKa training set	1	0	Cc1ccc2ccc[nH+]c2c1	Cc1ccc2cccnc2c1	mol4454	Cc1ccc2cccnc2c1
4.7	AttenGpKa training set	1	0	Cc1cccc2ccc[nH+]c12	Cc1cccc2cccnc12	mol4455	Cc1cccc2cccnc12
5.64	AttenGpKa training set	1	0	Cc1cc2ccccc2c[nH+]1	Cc1cc2ccccc2cn1	mol4336	Cc1cc2ccccc2cn1
5.56	AttenGpKa training set	1	0	Cc1ccc2ccccc2[nH+]1	Cc1ccc2ccccc2n1	mol4449	Cc1ccc2ccccc2n1
5.14	AttenGpKa training set	1	0	Cc1c[nH+]c2ccccc2c1	Cc1cnc2ccccc2c1	mol4450	Cc1cnc2ccccc2c1
5.2	AttenGpKa training set	1	0	Cc1cc[nH+]c2ccccc12	Cc1ccnc2ccccc12	mol4451	Cc1ccnc2ccccc12
6.2	AttenGpKa training set	1	0	Nc1ccc2cc[nH+]cc2c1,[NH3+]c1ccc2ccncc2c1	Nc1ccc2ccncc2c1	mol4325	Nc1ccc2ccncc2c1
1.13	AttenGpKa training set	2	1	[NH3+]c1ccc2cc[nH+]cc2c1	Nc1ccc2cc[nH+]cc2c1,[NH3+]c1ccc2ccncc2c1	mol4325	Nc1ccc2ccncc2c1
7.62	AttenGpKa training set	1	0	[NH3+]c1nccc2ccccc12,Nc1[nH+]ccc2ccccc12	Nc1nccc2ccccc12	mol1368	Nc1nccc2ccccc12
5.05	AttenGpKa training set	1	0	Nc1cc2ccccc2c[nH+]1,[NH3+]c1cc2ccccc2cn1	Nc1cc2ccccc2cn1	mol2149	Nc1cc2ccccc2cn1
-4.2	AttenGpKa training set	2	1	[NH3+]c1cc2ccccc2c[nH+]1	Nc1cc2ccccc2c[nH+]1,[NH3+]c1cc2ccccc2cn1	mol2149	Nc1cc2ccccc2cn1
4.96	AttenGpKa training set	1	0	[NH3+]c1cnc2ccccc2c1,Nc1c[nH+]c2ccccc2c1	Nc1cnc2ccccc2c1	mol4347	Nc1cnc2ccccc2c1
-0.57	AttenGpKa training set	2	1	[NH3+]c1c[nH+]c2ccccc2c1	[NH3+]c1cnc2ccccc2c1,Nc1c[nH+]c2ccccc2c1	mol4347	Nc1cnc2ccccc2c1
5.46	AttenGpKa training set	1	0	Nc1cccc2[nH+]cccc12,[NH3+]c1cccc2ncccc12	Nc1cccc2ncccc12	mol4349	Nc1cccc2ncccc12
0.73	AttenGpKa training set	2	1	[NH3+]c1cccc2[nH+]cccc12	Nc1cccc2[nH+]cccc12,[NH3+]c1cccc2ncccc12	mol4349	Nc1cccc2ncccc12
5.63	AttenGpKa training set	1	0	[NH3+]c1ccc2ncccc2c1,Nc1ccc2[nH+]cccc2c1	Nc1ccc2ncccc2c1	mol4350	Nc1ccc2ncccc2c1
1.41	AttenGpKa training set	2	1	[NH3+]c1ccc2[nH+]cccc2c1	[NH3+]c1ccc2ncccc2c1,Nc1ccc2[nH+]cccc2c1	mol4350	Nc1ccc2ncccc2c1
6.65	AttenGpKa training set	1	0	[NH3+]c1ccc2cccnc2c1,Nc1ccc2ccc[nH+]c2c1	Nc1ccc2cccnc2c1	mol4351	Nc1ccc2cccnc2c1
-0.03	AttenGpKa training set	2	1	[NH3+]c1ccc2ccc[nH+]c2c1	[NH3+]c1ccc2cccnc2c1,Nc1ccc2ccc[nH+]c2c1	mol4351	Nc1ccc2cccnc2c1
3.99	AttenGpKa training set	1	0	[NH3+]c1cccc2cccnc12,Nc1cccc2ccc[nH+]c12	Nc1cccc2cccnc12	mol4352	Nc1cccc2cccnc12
-0.325	AttenGpKa training set	2	1	[NH3+]c1cccc2ccc[nH+]c12	[NH3+]c1cccc2cccnc12,Nc1cccc2ccc[nH+]c12	mol4352	Nc1cccc2cccnc12
6.255	AttenGpKa training set	1	0	[NH3+]c1cncc2ccccc12,Nc1c[nH+]cc2ccccc12	Nc1cncc2ccccc12	mol4322	Nc1cncc2ccccc12
-2.29	AttenGpKa training set	2	1	[NH3+]c1c[nH+]cc2ccccc12	[NH3+]c1cncc2ccccc12,Nc1c[nH+]cc2ccccc12	mol4322	Nc1cncc2ccccc12
5.59	AttenGpKa training set	1	0	Nc1cccc2c[nH+]ccc12,[NH3+]c1cccc2cnccc12	Nc1cccc2cnccc12	mol4323	Nc1cccc2cnccc12
1.07	AttenGpKa training set	2	1	[NH3+]c1cccc2c[nH+]ccc12	Nc1cccc2c[nH+]ccc12,[NH3+]c1cccc2cnccc12	mol4323	Nc1cccc2cnccc12
7.17	AttenGpKa training set	1	0	Nc1ccc2c[nH+]ccc2c1,[NH3+]c1ccc2cnccc2c1	Nc1ccc2cnccc2c1	mol4324	Nc1ccc2cnccc2c1
-0.59	AttenGpKa training set	2	1	[NH3+]c1ccc2c[nH+]ccc2c1	Nc1ccc2c[nH+]ccc2c1,[NH3+]c1ccc2cnccc2c1	mol4324	Nc1ccc2cnccc2c1
6.06	AttenGpKa training set	1	0	Nc1cccc2cc[nH+]cc12,[NH3+]c1cccc2ccncc12	Nc1cccc2ccncc12	mol4326	Nc1cccc2ccncc12
0.18	AttenGpKa training set	2	1	[NH3+]c1cccc2cc[nH+]cc12	Nc1cccc2cc[nH+]cc12,[NH3+]c1cccc2ccncc12	mol4326	Nc1cccc2ccncc12
5.85	AttenGpKa training set	1	0	Oc1ccc2c[nH+]ccc2c1	Oc1ccc2cnccc2c1,[O-]c1ccc2c[nH+]ccc2c1	mol1371	Oc1ccc2cnccc2c1
9.15	AttenGpKa training set	0	-1	Oc1ccc2cnccc2c1,[O-]c1ccc2c[nH+]ccc2c1	[O-]c1ccc2cnccc2c1	mol1371	Oc1ccc2cnccc2c1
5.4	AttenGpKa training set	1	0	Oc1cccc2c[nH+]ccc12	Oc1cccc2cnccc12,[O-]c1cccc2c[nH+]ccc12	mol2150	Oc1cccc2cnccc12
8.45	AttenGpKa training set	0	-1	Oc1cccc2cnccc12,[O-]c1cccc2c[nH+]ccc12	[O-]c1cccc2cnccc12	mol2150	Oc1cccc2cnccc12
4.8	AttenGpKa training set	1	0	Oc1c[nH+]cc2ccccc12	Oc1cncc2ccccc12,[O-]c1c[nH+]cc2ccccc12	mol1370	Oc1cncc2ccccc12
8.68	AttenGpKa training set	0	-1	Oc1cncc2ccccc12,[O-]c1c[nH+]cc2ccccc12	[O-]c1cncc2ccccc12	mol1370	Oc1cncc2ccccc12
11.74	AttenGpKa training set	0	-1	Oc1ccc2ccccc2n1	[O-]c1ccc2ccccc2n1	mol1390	Oc1ccc2ccccc2n1
-0.31	AttenGpKa training set	1	0	Oc1ccc2ccccc2[nH+]1	Oc1ccc2ccccc2n1	mol1390	Oc1ccc2ccccc2n1
4.3	AttenGpKa training set	1	0	Oc1c[nH+]c2ccccc2c1	Oc1cnc2ccccc2c1,[O-]c1c[nH+]c2ccccc2c1	mol2153	Oc1cnc2ccccc2c1
8.06	AttenGpKa training set	0	-1	Oc1cnc2ccccc2c1,[O-]c1c[nH+]c2ccccc2c1	[O-]c1cnc2ccccc2c1	mol2153	Oc1cnc2ccccc2c1
2.27	AttenGpKa training set	1	0	Oc1cc[nH+]c2ccccc12	[O-]c1cc[nH+]c2ccccc12,Oc1ccnc2ccccc12	mol1391	Oc1ccnc2ccccc12
11.25	AttenGpKa training set	0	-1	[O-]c1cc[nH+]c2ccccc12,Oc1ccnc2ccccc12	[O-]c1ccnc2ccccc12	mol1391	Oc1ccnc2ccccc12
5.2	AttenGpKa training set	1	0	Oc1cccc2[nH+]cccc12	[O-]c1cccc2[nH+]cccc12,Oc1cccc2ncccc12	mol1392	Oc1cccc2ncccc12
8.54	AttenGpKa training set	0	-1	[O-]c1cccc2[nH+]cccc12,Oc1cccc2ncccc12	[O-]c1cccc2ncccc12	mol1392	Oc1cccc2ncccc12
5.17	AttenGpKa training set	1	0	Oc1ccc2[nH+]cccc2c1	[O-]c1ccc2[nH+]cccc2c1,Oc1ccc2ncccc2c1	mol1393	Oc1ccc2ncccc2c1
8.88	AttenGpKa training set	0	-1	[O-]c1ccc2[nH+]cccc2c1,Oc1ccc2ncccc2c1	[O-]c1ccc2ncccc2c1	mol1393	Oc1ccc2ncccc2c1
1.01	AttenGpKa training set	1	0	O[n+]1ccc2ccccc2c1	[O-][n+]1ccc2ccccc2c1	mol26051	O[n+]1ccc2ccccc2c1
5.48	AttenGpKa training set	1	0	Oc1ccc2ccc[nH+]c2c1	[O-]c1ccc2ccc[nH+]c2c1,Oc1ccc2cccnc2c1	mol1394	Oc1ccc2cccnc2c1
8.85	AttenGpKa training set	0	-1	[O-]c1ccc2ccc[nH+]c2c1,Oc1ccc2cccnc2c1	[O-]c1ccc2cccnc2c1	mol1394	Oc1ccc2cccnc2c1
-1.2	AttenGpKa training set	1	0	Oc1[nH+]ccc2ccccc12	Oc1nccc2ccccc12	mol4331	Oc1nccc2ccccc12
0.78	AttenGpKa training set	1	0	O[n+]1cccc2ccccc21	[O-][n+]1cccc2ccccc21	mol26052	O[n+]1cccc2ccccc21
9.68	AttenGpKa training set	0	-1	Oc1cccc2cccnc12,[O-]c1cccc2ccc[nH+]c12	[O-]c1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
5.04	AttenGpKa training set	1	0	Oc1cccc2ccc[nH+]c12	Oc1cccc2cccnc12,[O-]c1cccc2ccc[nH+]c12	mol2567	Oc1cccc2cccnc12
5.66	AttenGpKa training set	1	0	Oc1cccc2cc[nH+]cc12	Oc1cccc2ccncc12,[O-]c1cccc2cc[nH+]cc12	mol1373	Oc1cccc2ccncc12
8.4	AttenGpKa training set	0	-1	Oc1cccc2ccncc12,[O-]c1cccc2cc[nH+]cc12	[O-]c1cccc2ccncc12	mol1373	Oc1cccc2ccncc12
5.7	AttenGpKa training set	1	0	Oc1ccc2cc[nH+]cc2c1	[O-]c1ccc2cc[nH+]cc2c1,Oc1ccc2ccncc2c1	mol2462	Oc1ccc2ccncc2c1
8.88	AttenGpKa training set	0	-1	[O-]c1ccc2cc[nH+]cc2c1,Oc1ccc2ccncc2c1	[O-]c1ccc2ccncc2c1	mol2462	Oc1ccc2ccncc2c1
3.37	AttenGpKa training set	1	0	Fc1cccc2ccc[nH+]c12	Fc1cccc2cccnc12	mol4420	Fc1cccc2cccnc12
4.1	AttenGpKa training set	1	0	Fc1ccc2[nH+]cccc2c1	Fc1ccc2ncccc2c1	mol4418	Fc1ccc2ncccc2c1
4.14	AttenGpKa training set	1	0	Fc1ccc2ccc[nH+]c2c1	Fc1ccc2cccnc2c1	mol4419	Fc1ccc2cccnc2c1
3.78	AttenGpKa training set	1	0	Fc1cccc2[nH+]cccc12	Fc1cccc2ncccc12	mol4417	Fc1cccc2ncccc12
2.46	AttenGpKa training set	1	0	Fc1c[nH+]c2ccccc2c1	Fc1cnc2ccccc2c1	mol4416	Fc1cnc2ccccc2c1
9.4	AttenGpKa training set	0	-1	Oc1cccc2c1NCCC2,[O-]c1cccc2c1[NH2+]CCC2	[O-]c1cccc2c1NCCC2	mol4467	Oc1cccc2c1NCCC2
5.5	AttenGpKa training set	1	0	Oc1cccc2c1[NH2+]CCC2	Oc1cccc2c1NCCC2,[O-]c1cccc2c1[NH2+]CCC2	mol4467	Oc1cccc2c1NCCC2
4.86	AttenGpKa training set	1	0	Cc1ccc2cccc([NH3+])c2n1,Cc1ccc2cccc(N)c2[nH+]1	Cc1ccc2cccc(N)c2n1	mol26055	Cc1ccc2cccc(N)c2n1
9.44	AttenGpKa training set	1	0	Cc1cc([NH3+])c2ccccc2n1,Cc1cc(N)c2ccccc2[nH+]1	Cc1cc(N)c2ccccc2n1	mol4361	Cc1cc(N)c2ccccc2n1
3.17	AttenGpKa training set	1	0	COc1ccc2ccccc2[nH+]1	COc1ccc2ccccc2n1	mol4442	COc1ccc2ccccc2n1
3.05	AttenGpKa training set	1	0	COc1[nH+]ccc2ccccc12	COc1nccc2ccccc12	mol4335	COc1nccc2ccccc12
6.65	AttenGpKa training set	1	0	COc1cc[nH+]c2ccccc12	COc1ccnc2ccccc12	mol4443	COc1ccnc2ccccc12
5.045	AttenGpKa training set	1	0	COc1ccc2[nH+]cccc2c1	COc1ccc2ncccc2c1	mol4444	COc1ccc2ncccc2c1
5.94	AttenGpKa training set	1	0	Cn1ccc2cc(=[OH+])ccc-2c1	Cn1ccc2cc(=O)ccc-2c1	mol4329	Cn1ccc2cc(=O)ccc-2c1
5.99	AttenGpKa training set	1	0	Cn1ccc2cccc(=[OH+])c-2c1	Cn1ccc2cccc(=O)c-2c1	mol4330	Cn1ccc2cccc(=O)c-2c1
6.09	AttenGpKa training set	1	0	Cn1cccc2c(=[OH+])cccc1-2	Cn1cccc2c(=O)cccc1-2	mol4406	Cn1cccc2c(=O)cccc1-2
9.99	AttenGpKa training set	0	-1	Cc1cc[nH+]c2c([O-])cccc12,Cc1ccnc2c(O)cccc12	Cc1ccnc2c([O-])cccc12	mol1389	Cc1ccnc2c(O)cccc12
5.56	AttenGpKa training set	1	0	Cc1cc[nH+]c2c(O)cccc12	Cc1cc[nH+]c2c([O-])cccc12,Cc1ccnc2c(O)cccc12	mol1389	Cc1ccnc2c(O)cccc12
10.35666667	AttenGpKa training set	0	-1	Cc1ccc2cccc([O-])c2[nH+]1,Cc1ccc2cccc(O)c2n1	Cc1ccc2cccc([O-])c2n1	mol1879	Cc1ccc2cccc(O)c2n1
5.62	AttenGpKa training set	1	0	Cc1ccc2cccc(O)c2[nH+]1	Cc1ccc2cccc([O-])c2[nH+]1,Cc1ccc2cccc(O)c2n1	mol1879	Cc1ccc2cccc(O)c2n1
5.03	AttenGpKa training set	1	0	COc1ccc2ccc[nH+]c2c1	COc1ccc2cccnc2c1	mol21860	COc1ccc2cccnc2c1
9.45	AttenGpKa training set	1	0	Nc1cc([NH3+])nc2ccccc12,Nc1cc([NH3+])c2ccccc2n1,Nc1cc(N)c2ccccc2[nH+]1	Nc1cc(N)c2ccccc2n1	mol4393	Nc1cc(N)c2ccccc2n1
11.24	AttenGpKa training set	0	-1	Nc1ccc(O)c2ncccc12,[NH3+]c1ccc([O-])c2ncccc12,Nc1ccc([O-])c2[nH+]cccc12	Nc1ccc([O-])c2ncccc12	mol4358	Nc1ccc(O)c2ncccc12
5.67	AttenGpKa training set	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
10.71	AttenGpKa training set	0	-1	[NH3+]c1ccnc2c([O-])cccc12,Nc1ccnc2c(O)cccc12,Nc1cc[nH+]c2c([O-])cccc12	Nc1ccnc2c([O-])cccc12	mol4357	Nc1ccnc2c(O)cccc12
6.91	AttenGpKa training set	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
3.54	AttenGpKa training set	1	0	[NH3+]c1cc[n+]([O-])c2ccccc12,Nc1cc[n+](O)c2ccccc12	Nc1cc[n+]([O-])c2ccccc12	mol4475	Nc1cc[n+]([O-])c2ccccc12
6.02	AttenGpKa training set	1	0	C[n+]1ccc2cc(O)ccc2c1	C[n+]1ccc2cc([O-])ccc2c1	mol12830	C[n+]1ccc2cc(O)ccc2c1
7.09	AttenGpKa training set	1	0	C[n+]1ccc2ccc(O)cc2c1	C[n+]1ccc2ccc([O-])cc2c1	mol1378	C[n+]1ccc2ccc(O)cc2c1
5.81	AttenGpKa training set	1	0	C[n+]1ccc2cccc(O)c2c1	C[n+]1ccc2cccc([O-])c2c1	mol12832	C[n+]1ccc2cccc(O)c2c1
6.12	AttenGpKa training set	1	0	C[n+]1cccc2c(O)cccc21	C[n+]1cccc2c([O-])cccc21	mol12833	C[n+]1cccc2c(O)cccc21
7.15	AttenGpKa training set	1	0	C[n+]1cccc2cc(O)ccc21	C[n+]1cccc2cc([O-])ccc21	mol1401	C[n+]1cccc2cc(O)ccc21
5.42	AttenGpKa training set	1	0	C[n+]1cc(O)cc2ccccc21	C[n+]1cc([O-])cc2ccccc21	mol1400	C[n+]1cc(O)cc2ccccc21
2.46	AttenGpKa training set	1	0	C[n+]1ccc(O)c2ccccc21	C[n+]1ccc([O-])c2ccccc21,[CH2-][n+]1ccc(O)c2ccccc21	mol26058	C[n+]1ccc(O)c2ccccc21
-1.8	AttenGpKa training set	1	0	C[n+]1ccc2ccccc2c1O	C[n+]1ccc2ccccc2c1[O-],[CH2-][n+]1ccc2ccccc2c1O	mol26059	C[n+]1ccc2ccccc2c1O
4.93	AttenGpKa training set	1	0	C[n+]1cc(O)c2ccccc2c1	C[n+]1cc([O-])c2ccccc2c1	mol1376	C[n+]1cc(O)c2ccccc2c1
6.9	AttenGpKa training set	1	0	C[n+]1ccc2c(O)cccc2c1	C[n+]1ccc2c([O-])cccc2c1	mol1377	C[n+]1ccc2c(O)cccc2c1
6.81	AttenGpKa training set	1	0	C[n+]1cccc2cccc(O)c21	C[n+]1cccc2cccc([O-])c21	mol1402	C[n+]1cccc2cccc(O)c21
5.56	AttenGpKa training set	1	0	C[n+]1cccc2ccc(O)cc21	C[n+]1cccc2ccc([O-])cc21	mol12831	C[n+]1cccc2ccc(O)cc21
-0.71	AttenGpKa training set	1	0	C[n+]1c(O)ccc2ccccc21	[CH2-][n+]1c(O)ccc2ccccc21,C[n+]1c([O-])ccc2ccccc21	mol26060	C[n+]1c(O)ccc2ccccc21
-1.44	AttenGpKa training set	1	0	Sc1ccc2ccccc2[nH+]1	Sc1ccc2ccccc2n1	mol4433	Sc1ccc2ccccc2n1
10.22	AttenGpKa training set	0	-1	Sc1ccc2ccccc2n1	[S-]c1ccc2ccccc2n1	mol4433	Sc1ccc2ccccc2n1
3.95	AttenGpKa training set	1	0	Sc1ccc2[nH+]cccc2c1	[S-]c1ccc2[nH+]cccc2c1,Sc1ccc2ncccc2c1	mol4437	Sc1ccc2ncccc2c1
6.5	AttenGpKa training set	0	-1	[S-]c1ccc2[nH+]cccc2c1,Sc1ccc2ncccc2c1	[S-]c1ccc2ncccc2c1	mol4437	Sc1ccc2ncccc2c1
0.39	AttenGpKa training set	1	0	Sc1cc2ccccc2c[nH+]1	Sc1cc2ccccc2cn1	mol4333	Sc1cc2ccccc2cn1
8.58	AttenGpKa training set	0	-1	Sc1cc2ccccc2cn1	[S-]c1cc2ccccc2cn1	mol4333	Sc1cc2ccccc2cn1
-1.9	AttenGpKa training set	1	0	Sc1[nH+]ccc2ccccc12	Sc1nccc2ccccc12	mol4332	Sc1nccc2ccccc12
10.82	AttenGpKa training set	0	-1	Sc1nccc2ccccc12	[S-]c1nccc2ccccc12	mol4332	Sc1nccc2ccccc12
2.05	AttenGpKa training set	1	0	Sc1cccc2ccc[nH+]c12	Sc1cccc2cccnc12,[S-]c1cccc2ccc[nH+]c12	mol4438	Sc1cccc2cccnc12
8.29	AttenGpKa training set	0	-1	Sc1cccc2cccnc12,[S-]c1cccc2ccc[nH+]c12	[S-]c1cccc2cccnc12	mol4438	Sc1cccc2cccnc12
6.13	AttenGpKa training set	0	-1	Sc1cnc2ccccc2c1,[S-]c1c[nH+]c2ccccc2c1	[S-]c1cnc2ccccc2c1	mol4434	Sc1cnc2ccccc2c1
2.33	AttenGpKa training set	1	0	Sc1c[nH+]c2ccccc2c1	Sc1cnc2ccccc2c1,[S-]c1c[nH+]c2ccccc2c1	mol4434	Sc1cnc2ccccc2c1
0.77	AttenGpKa training set	1	0	Sc1cc[nH+]c2ccccc12	[S-]c1cc[nH+]c2ccccc12,Sc1ccnc2ccccc12	mol4435	Sc1ccnc2ccccc12
8.83	AttenGpKa training set	0	-1	[S-]c1cc[nH+]c2ccccc12,Sc1ccnc2ccccc12	[S-]c1ccnc2ccccc12	mol4435	Sc1ccnc2ccccc12
0.76	AttenGpKa training set	1	0	Oc1cc(O)c2ccccc2[nH+]1	[O-]c1cc(O)[nH+]c2ccccc12,Oc1cc(O)c2ccccc2n1	mol4410	Oc1cc(O)c2ccccc2n1
5.86	AttenGpKa training set	0	-1	[O-]c1cc(O)[nH+]c2ccccc12,Oc1cc(O)c2ccccc2n1	[O-]c1cc(O)c2ccccc2n1,[O-]c1cc(O)nc2ccccc12	mol4410	Oc1cc(O)c2ccccc2n1
3.99	AttenGpKa training set	1	0	Clc1ccc2[nH+]cccc2c1	Clc1ccc2ncccc2c1	mol4379	Clc1ccc2ncccc2c1
2.63	AttenGpKa training set	1	0	Clc1c[nH+]c2ccccc2c1	Clc1cnc2ccccc2c1	mol4376	Clc1cnc2ccccc2c1
3.65	AttenGpKa training set	1	0	Clc1cccc2[nH+]cccc12	Clc1cccc2ncccc12	mol4378	Clc1cccc2ncccc12
3.85	AttenGpKa training set	1	0	Clc1ccc2ccc[nH+]c2c1	Clc1ccc2cccnc2c1	mol4380	Clc1ccc2cccnc2c1
3.72	AttenGpKa training set	1	0	Clc1cc[nH+]c2ccccc12	Clc1ccnc2ccccc12	mol4377	Clc1ccnc2ccccc12
3.12	AttenGpKa training set	1	0	Clc1cccc2ccc[nH+]c12	Clc1cccc2cccnc12	mol4381	Clc1cccc2cccnc12
6.71	AttenGpKa training set	0	-1	O=C(O)c1cccc2cccnc12,O=C([O-])c1cccc2ccc[nH+]c12	O=C([O-])c1cccc2cccnc12	mol4375	O=C(O)c1cccc2cccnc12
2.0	AttenGpKa training set	1	0	O=C(O)c1cccc2ccc[nH+]c12	O=C(O)c1cccc2cccnc12,O=C([O-])c1cccc2ccc[nH+]c12	mol4375	O=C(O)c1cccc2cccnc12
4.76	AttenGpKa training set	0	-1	O=C(O)c1ccnc2ccccc12,O=C([O-])c1cc[nH+]c2ccccc12	O=C([O-])c1ccnc2ccccc12	mol13799	O=C(O)c1ccnc2ccccc12
2.17	AttenGpKa training set	1	0	O=C(O)c1c[nH+]c2ccccc2c1	O=C([O-])c1c[nH+]c2ccccc2c1,O=C(O)c1cnc2ccccc2c1	mol13798	O=C(O)c1cnc2ccccc2c1
4.68	AttenGpKa training set	0	-1	O=C([O-])c1c[nH+]c2ccccc2c1,O=C(O)c1cnc2ccccc2c1	O=C([O-])c1cnc2ccccc2c1	mol13798	O=C(O)c1cnc2ccccc2c1
4.92	AttenGpKa training set	0	-1	O=C([O-])c1ccc2ccccc2[nH+]1,O=C(O)c1ccc2ccccc2n1	O=C([O-])c1ccc2ccccc2n1	mol4374	O=C(O)c1ccc2ccccc2n1
1.9	AttenGpKa training set	1	0	O=C(O)c1ccc2ccccc2[nH+]1	O=C([O-])c1ccc2ccccc2[nH+]1,O=C(O)c1ccc2ccccc2n1	mol4374	O=C(O)c1ccc2ccccc2n1
3.61	AttenGpKa training set	1	0	O=[N+]([O-])c1ccc2cc[nH+]cc2c1	O=[N+]([O-])c1ccc2ccncc2c1	mol4342	O=[N+]([O-])c1ccc2ccncc2c1
3.53	AttenGpKa training set	1	0	O=[N+]([O-])c1cccc2c[nH+]ccc12	O=[N+]([O-])c1cccc2cnccc12	mol4340	O=[N+]([O-])c1cccc2cnccc12
2.59	AttenGpKa training set	1	0	O=[N+]([O-])c1cccc2ccc[nH+]c12	O=[N+]([O-])c1cccc2cccnc12	mol4466	O=[N+]([O-])c1cccc2cccnc12
2.44	AttenGpKa training set	1	0	O=[N+]([O-])c1ccc2ccc[nH+]c2c1	O=[N+]([O-])c1ccc2cccnc2c1	mol4465	O=[N+]([O-])c1ccc2cccnc2c1
2.76	AttenGpKa training set	1	0	O=[N+]([O-])c1ccc2[nH+]cccc2c1	O=[N+]([O-])c1ccc2ncccc2c1	mol4464	O=[N+]([O-])c1ccc2ncccc2c1
2.73	AttenGpKa training set	1	0	O=[N+]([O-])c1cccc2[nH+]cccc12	O=[N+]([O-])c1cccc2ncccc12	mol4463	O=[N+]([O-])c1cccc2ncccc12
3.47	AttenGpKa training set	1	0	O=[N+]([O-])c1ccc2c[nH+]ccc2c1	O=[N+]([O-])c1ccc2cnccc2c1	mol4341	O=[N+]([O-])c1ccc2cnccc2c1
3.59	AttenGpKa training set	1	0	O=[N+]([O-])c1cccc2cc[nH+]cc12	O=[N+]([O-])c1cccc2ccncc12	mol4343	O=[N+]([O-])c1cccc2ccncc12
1.03	AttenGpKa training set	1	0	O=[N+]([O-])c1c[nH+]c2ccccc2c1	O=[N+]([O-])c1cnc2ccccc2c1	mol4462	O=[N+]([O-])c1cnc2ccccc2c1
1.35	AttenGpKa training set	1	0	O=[N+]([O-])c1c[nH+]cc2ccccc12	O=[N+]([O-])c1cncc2ccccc12	mol4339	O=[N+]([O-])c1cncc2ccccc12
8.93	AttenGpKa training set	1	0	COc1ccc2[nH+]ccc(N)c2c1,COc1ccc2nccc([NH3+])c2c1	COc1ccc2nccc(N)c2c1	mol4359	COc1ccc2nccc(N)c2c1
3.38	AttenGpKa training set	1	0	COc1cc([NH3+])c2ncccc2c1,COc1cc(N)c2[nH+]cccc2c1	COc1cc(N)c2ncccc2c1	mol4360	COc1cc(N)c2ncccc2c1
4.75	AttenGpKa training set	1	0	CSc1ccc2[nH+]cccc2c1	CSc1ccc2ncccc2c1	mol4460	CSc1ccc2ncccc2c1
3.71	AttenGpKa training set	1	0	CSc1ccc2ccccc2[nH+]1	CSc1ccc2ccccc2n1	mol4456	CSc1ccc2ccccc2n1
5.81	AttenGpKa training set	1	0	CSc1cc[nH+]c2ccccc12	CSc1ccnc2ccccc12	mol4458	CSc1ccnc2ccccc12
3.88	AttenGpKa training set	1	0	CSc1c[nH+]c2ccccc2c1	CSc1cnc2ccccc2c1	mol4457	CSc1cnc2ccccc2c1
3.93	AttenGpKa training set	1	0	CSc1[nH+]ccc2ccccc12	CSc1nccc2ccccc12	mol4337	CSc1nccc2ccccc12
3.5	AttenGpKa training set	1	0	CSc1cccc2ccc[nH+]c12	CSc1cccc2cccnc12	mol4461	CSc1cccc2cccnc12
3.41	AttenGpKa training set	1	0	CSc1cc2ccccc2c[nH+]1	CSc1cc2ccccc2cn1	mol4338	CSc1cc2ccccc2cn1
4.5	AttenGpKa training set	1	0	CSc1cccc2[nH+]cccc12	CSc1cccc2ncccc12	mol4459	CSc1cccc2ncccc12
8.21	AttenGpKa training set	0	-1	Cc1ccc2cc(O)ccc2[n+]1[O-],Cc1ccc2cc([O-])ccc2[n+]1O	Cc1ccc2cc([O-])ccc2[n+]1[O-]	mol26065	Cc1ccc2cc(O)ccc2[n+]1[O-]
10.83	AttenGpKa training set	0	-1	Nc1cc(N)c2ccc[nH+]c2c1[O-],Nc1cc([NH3+])c2cccnc2c1[O-],Nc1cc(N)c2cccnc2c1O,Nc1cc([NH3+])c([O-])c2ncccc12	Nc1cc(N)c2cccnc2c1[O-]	mol4394	Nc1cc(N)c2cccnc2c1O
6.96	AttenGpKa training set	1	0	Nc1cc([NH3+])c(O)c2ncccc12,Nc1cc([NH3+])c2cccnc2c1O,Nc1cc(N)c2ccc[nH+]c2c1O,Nc1cc([NH3+])c2ccc[nH+]c2c1[O-],[NH3+]c1cc([NH3+])c2cccnc2c1[O-],Nc1cc([NH3+])c([O-])c2[nH+]cccc12	Nc1cc(N)c2ccc[nH+]c2c1[O-],Nc1cc([NH3+])c2cccnc2c1[O-],Nc1cc(N)c2cccnc2c1O,Nc1cc([NH3+])c([O-])c2ncccc12	mol4394	Nc1cc(N)c2cccnc2c1O
-2.13	AttenGpKa training set	1	0	C[n+]1ccc2ccccc2c1S	C[n+]1ccc2ccccc2c1[S-]	mol12806	C[n+]1ccc2ccccc2c1S
-1.6	AttenGpKa training set	1	0	C[n+]1c(S)ccc2ccccc21	C[n+]1c([S-])ccc2ccccc21,[CH2-][n+]1c(S)ccc2ccccc21	mol26066	C[n+]1c(S)ccc2ccccc21
2.4	AttenGpKa training set	1	0	C[n+]1cc(S)cc2ccccc21	C[n+]1cc([S-])cc2ccccc21	mol12805	C[n+]1cc(S)cc2ccccc21
0.56	AttenGpKa training set	1	0	C[n+]1ccc(S)c2ccccc21	[CH2-][n+]1ccc(S)c2ccccc21,C[n+]1ccc([S-])c2ccccc21	mol26067	C[n+]1ccc(S)c2ccccc21
4.12	AttenGpKa training set	1	0	C[n+]1cccc2cc(S)ccc21	C[n+]1cccc2cc([S-])ccc21	mol12804	C[n+]1cccc2cc(S)ccc21
10.1	AttenGpKa training set	0	-1	[O-][n+]1cccc2c(NO)cccc21,O[N-]c1cccc2c1ccc[n+]2O,[O-]Nc1cccc2c1ccc[n+]2O	[O-][n+]1cccc2c([N-]O)cccc21,[O-]Nc1cccc2c1ccc[n+]2[O-],[O-][N-]c1cccc2c1ccc[n+]2O	mol26068	[O-][n+]1cccc2c(NO)cccc21
1.15	AttenGpKa training set	2	1	O[NH2+]c1cccc2c1ccc[n+]2O	ONc1cccc2c1ccc[n+]2O,[O-][n+]1cccc2c([NH2+]O)cccc21	mol26069	ONc1cccc2c1ccc[n+]2O
9.56	AttenGpKa training set	0	-1	[O-][n+]1ccc(NO)c2ccccc21,[O-]Nc1cc[n+](O)c2ccccc12	[O-]Nc1cc[n+]([O-])c2ccccc12	mol13761	[O-][n+]1ccc(NO)c2ccccc21
3.74	AttenGpKa training set	1	0	ONc1cc[n+](O)c2ccccc12,[O-][n+]1ccc([NH2+]O)c2ccccc21	[O-][n+]1ccc(NO)c2ccccc21,[O-]Nc1cc[n+](O)c2ccccc12	mol13763	ONc1cc[n+](O)c2ccccc12
1.42	AttenGpKa training set	2	1	O[NH2+]c1ccc2c(ccc[n+]2O)c1	ONc1ccc2c(ccc[n+]2O)c1,[O-][n+]1cccc2cc([NH2+]O)ccc21	mol26070	ONc1ccc2c(ccc[n+]2O)c1
3.96	AttenGpKa training set	1	0	Cc1ccc2[nH+]ccc(Cl)c2c1	Cc1ccc2nccc(Cl)c2c1	mol4391	Cc1ccc2nccc(Cl)c2c1
8.23	AttenGpKa training set	1	0	Nc1cc[nH+]c2cc(Cl)ccc12,[NH3+]c1ccnc2cc(Cl)ccc12	Nc1ccnc2cc(Cl)ccc12	mol4354	Nc1ccnc2cc(Cl)ccc12
4.0	AttenGpKa training set	1	0	Oc1c(Cl)ccc2ccc[nH+]c12	[O-]c1c(Cl)ccc2ccc[nH+]c12,Oc1c(Cl)ccc2cccnc12	mol1383	Oc1c(Cl)ccc2cccnc12
7.7	AttenGpKa training set	0	-1	[O-]c1c(Cl)ccc2ccc[nH+]c12,Oc1c(Cl)ccc2cccnc12	[O-]c1c(Cl)ccc2cccnc12	mol1383	Oc1c(Cl)ccc2cccnc12
8.7	AttenGpKa training set	0	-1	Oc1ccc(Cl)c2cccnc12,[O-]c1ccc(Cl)c2ccc[nH+]c12	[O-]c1ccc(Cl)c2cccnc12	mol1832	Oc1ccc(Cl)c2cccnc12
3.74	AttenGpKa training set	1	0	Oc1ccc(Cl)c2ccc[nH+]c12	Oc1ccc(Cl)c2cccnc12,[O-]c1ccc(Cl)c2ccc[nH+]c12	mol1832	Oc1ccc(Cl)c2cccnc12
2.95	AttenGpKa training set	1	0	Fc1ccc2[nH+]ccc(Cl)c2c1	Fc1ccc2nccc(Cl)c2c1	mol4386	Fc1ccc2nccc(Cl)c2c1
3.04	AttenGpKa training set	1	0	Fc1cc2[nH+]cccc2cc1Cl	Fc1cc2ncccc2cc1Cl	mol26072	Fc1cc2ncccc2cc1Cl
11.24	AttenGpKa training set	0	-1	C/C=C/c1ccc2cccnc2c1O,C/C=C/c1ccc2ccc[nH+]c2c1[O-]	C/C=C/c1ccc2cccnc2c1[O-]	mol13431	C/C=C/c1ccc2cccnc2c1O
4.76	AttenGpKa training set	1	0	C/C=C/c1ccc2ccc[nH+]c2c1O	C/C=C/c1ccc2cccnc2c1O,C/C=C/c1ccc2ccc[nH+]c2c1[O-]	mol13431	C/C=C/c1ccc2cccnc2c1O
9.97	AttenGpKa training set	0	-1	C=CCc1ccc2cccnc2c1O,C=CCc1ccc2ccc[nH+]c2c1[O-]	C=CCc1ccc2cccnc2c1[O-]	mol13432	C=CCc1ccc2cccnc2c1O
4.62	AttenGpKa training set	1	0	C=CCc1ccc2ccc[nH+]c2c1O	C=CCc1ccc2cccnc2c1O,C=CCc1ccc2ccc[nH+]c2c1[O-]	mol13432	C=CCc1ccc2cccnc2c1O
10.4	AttenGpKa training set	1	0	Cc1cc(C)c2[nH+]c(C)cc(N)c2c1,Cc1cc(C)c2nc(C)cc([NH3+])c2c1	Cc1cc(C)c2nc(C)cc(N)c2c1	mol4362	Cc1cc(C)c2nc(C)cc(N)c2c1
9.7	AttenGpKa training set	0	-1	CCCc1ccc([O-])c2[nH+]cccc12,CCCc1ccc(O)c2ncccc12	CCCc1ccc([O-])c2ncccc12	mol1396	CCCc1ccc(O)c2ncccc12
5.0	AttenGpKa training set	1	0	CCCc1ccc(O)c2[nH+]cccc12	CCCc1ccc([O-])c2[nH+]cccc12,CCCc1ccc(O)c2ncccc12	mol1396	CCCc1ccc(O)c2ncccc12
9.32	AttenGpKa training set	-1	-2	O=C([O-])c1ccc([O-])c2[nH+]cccc12,O=C(O)c1ccc([O-])c2ncccc12,O=C([O-])c1ccc(O)c2ncccc12	O=C([O-])c1ccc([O-])c2ncccc12	mol1381	O=C(O)c1ccc(O)c2ncccc12
4.8	AttenGpKa training set	0	-1	O=C(O)c1ccc(O)c2ncccc12,O=C([O-])c1ccc(O)c2[nH+]cccc12,O=C(O)c1ccc([O-])c2[nH+]cccc12	O=C([O-])c1ccc([O-])c2[nH+]cccc12,O=C(O)c1ccc([O-])c2ncccc12,O=C([O-])c1ccc(O)c2ncccc12	mol1381	O=C(O)c1ccc(O)c2ncccc12
4.0	AttenGpKa training set	0	-1	O=C(O)c1ccc(O)c2ncccc12,O=C([O-])c1ccc(O)c2[nH+]cccc12,O=C(O)c1ccc([O-])c2[nH+]cccc12	O=C([O-])c1ccc([O-])c2[nH+]cccc12,O=C(O)c1ccc([O-])c2ncccc12,O=C([O-])c1ccc(O)c2ncccc12	mol1381	O=C(O)c1ccc(O)c2ncccc12
5.55	AttenGpKa training set	1	0	[NH3+]c1ncnc2ccc([N+](=O)[O-])cc12,Nc1nc[nH+]c2ccc([N+](=O)[O-])cc12,Nc1[nH+]cnc2ccc([N+](=O)[O-])cc12	Nc1ncnc2ccc([N+](=O)[O-])cc12	mol26078	Nc1ncnc2ccc([N+](=O)[O-])cc12
1.28	AttenGpKa training set	1	0	[NH3+]c1ncnc2ccc([N+](=O)[O-])cc12,Nc1nc[nH+]c2ccc([N+](=O)[O-])cc12,Nc1[nH+]cnc2ccc([N+](=O)[O-])cc12	Nc1ncnc2ccc([N+](=O)[O-])cc12	mol26078	Nc1ncnc2ccc([N+](=O)[O-])cc12
9.785	AttenGpKa training set	0	-1	CN([O-])c1cc[n+](O)c2ccccc12,CN(O)c1cc[n+]([O-])c2ccccc12	CN([O-])c1cc[n+]([O-])c2ccccc12	mol26079	CN(O)c1cc[n+]([O-])c2ccccc12
3.22	AttenGpKa training set	1	0	C[NH+](O)c1cc[n+]([O-])c2ccccc12,CN(O)c1cc[n+](O)c2ccccc12	CN([O-])c1cc[n+](O)c2ccccc12,CN(O)c1cc[n+]([O-])c2ccccc12	mol26080	CN(O)c1cc[n+](O)c2ccccc12
3.93	AttenGpKa training set	1	0	COc1ccc2[nH+]ccc(Cl)c2c1	COc1ccc2nccc(Cl)c2c1	mol4389	COc1ccc2nccc(Cl)c2c1
4.32	AttenGpKa training set	1	0	COc1ccc2c(Cl)cc[nH+]c2c1	COc1ccc2c(Cl)ccnc2c1	mol4390	COc1ccc2c(Cl)ccnc2c1
2.81	AttenGpKa training set	1	0	Clc1ccc2[nH+]ccc(Cl)c2c1	Clc1ccc2nccc(Cl)c2c1	mol4395	Clc1ccc2nccc(Cl)c2c1
2.8	AttenGpKa training set	1	0	Clc1ccc2c(Cl)cc[nH+]c2c1	Clc1ccc2c(Cl)ccnc2c1	mol4396	Clc1ccc2c(Cl)ccnc2c1
3.16	AttenGpKa training set	1	0	FC(F)(F)c1ccc2ccc[nH+]c2c1	FC(F)(F)c1ccc2cccnc2c1	mol4469	FC(F)(F)c1ccc2cccnc2c1
3.1	AttenGpKa training set	1	0	FC(F)(F)c1cccc2[nH+]cccc12	FC(F)(F)c1cccc2ncccc12	mol4468	FC(F)(F)c1cccc2ncccc12
3.8	AttenGpKa training set	1	0	CCOC(=O)c1ccc2[nH+]cccc2c1,CCOC(=[OH+])c1ccc2ncccc2c1	CCOC(=O)c1ccc2ncccc2c1	mol26083	CCOC(=O)c1ccc2ncccc2c1
11.8	AttenGpKa training set	-1	-2	[N-]=C(N)Nc1ccc(O)c2ncccc12,N=C([NH-])Nc1ccc(O)c2ncccc12,N=C(N)[N-]c1ccc(O)c2ncccc12,N=C(N)Nc1ccc([O-])c2ncccc12	[N-]=C(N)[N-]c1ccc(O)c2ncccc12,N=C([NH-])[N-]c1ccc(O)c2ncccc12,[N-]=C(N)Nc1ccc([O-])c2ncccc12,[N-]=C([NH-])Nc1ccc(O)c2ncccc12,N=C([NH-])Nc1ccc([O-])c2ncccc12,N=C(N)[N-]c1ccc([O-])c2ncccc12	mol26084	N=C(N)Nc1ccc(O)c2ncccc12
8.89	AttenGpKa training set	1	0	N=C(N)Nc1ccc(O)c2[nH+]cccc12,NC(=[NH2+])Nc1ccc(O)c2ncccc12,NC(=[NH2+])Nc1ccc([O-])c2[nH+]cccc12	N=C(N)Nc1ccc(O)c2ncccc12,NC(=[NH2+])Nc1ccc([O-])c2ncccc12,N=C(N)Nc1ccc([O-])c2[nH+]cccc12	mol26084	N=C(N)Nc1ccc(O)c2ncccc12
3.97	AttenGpKa training set	2	1	NC(=[NH2+])Nc1ccc(O)c2[nH+]cccc12	N=C(N)Nc1ccc(O)c2[nH+]cccc12,NC(=[NH2+])Nc1ccc(O)c2ncccc12,NC(=[NH2+])Nc1ccc([O-])c2[nH+]cccc12	mol26084	N=C(N)Nc1ccc(O)c2ncccc12
3.31	AttenGpKa training set	1	0	Brc1c[nH+]cc2ccccc12	Brc1cncc2ccccc12	mol4327	Brc1cncc2ccccc12
3.87	AttenGpKa training set	1	0	Brc1ccc2ccc[nH+]c2c1	Brc1ccc2cccnc2c1	mol4367	Brc1ccc2cccnc2c1
3.13	AttenGpKa training set	1	0	Brc1cccc2ccc[nH+]c12	Brc1cccc2cccnc12	mol4368	Brc1cccc2cccnc12
3.62	AttenGpKa training set	1	0	Brc1cccc2[nH+]cccc12	Brc1cccc2ncccc12	mol4365	Brc1cccc2ncccc12
1.5	AttenGpKa training set	1	0	Brc1ccc2ccccc2[nH+]1	Brc1ccc2ccccc2n1	mol4363	Brc1ccc2ccccc2n1
2.61	AttenGpKa training set	1	0	Brc1c[nH+]c2ccccc2c1	Brc1cnc2ccccc2c1	mol4364	Brc1cnc2ccccc2c1
3.91	AttenGpKa training set	1	0	Brc1ccc2[nH+]cccc2c1	Brc1ccc2ncccc2c1	mol4366	Brc1ccc2ncccc2c1
3.82	AttenGpKa training set	1	0	CCOc1ccc2[nH+]ccc(Cl)c2c1	CCOc1ccc2nccc(Cl)c2c1	mol4385	CCOc1ccc2nccc(Cl)c2c1
3.36	AttenGpKa training set	1	0	NS(=O)(=O)c1ccc2[nH+]cccc2c1,[NH3+]S(=O)(=O)c1ccc2ncccc2c1	NS(=O)(=O)c1ccc2ncccc2c1	mol26090	NS(=O)(=O)c1ccc2ncccc2c1
9.79	AttenGpKa training set	0	-1	NS(=O)(=O)c1ccc2ncccc2c1	[NH-]S(=O)(=O)c1ccc2ncccc2c1	mol26090	NS(=O)(=O)c1ccc2ncccc2c1
3.2	AttenGpKa training set	1	0	NS(=O)(=O)c1cccc2[nH+]cccc12,[NH3+]S(=O)(=O)c1cccc2ncccc12	NS(=O)(=O)c1cccc2ncccc12	mol26091	NS(=O)(=O)c1cccc2ncccc12
9.61	AttenGpKa training set	0	-1	NS(=O)(=O)c1cccc2ncccc12	[NH-]S(=O)(=O)c1cccc2ncccc12	mol26091	NS(=O)(=O)c1cccc2ncccc12
-0.31	AttenGpKa training set	1	0	NS(=O)(=O)c1ccc2ccccc2[nH+]1,[NH3+]S(=O)(=O)c1ccc2ccccc2n1	NS(=O)(=O)c1ccc2ccccc2n1	mol26092	NS(=O)(=O)c1ccc2ccccc2n1
9.4	AttenGpKa training set	0	-1	NS(=O)(=O)c1ccc2ccccc2n1	[NH-]S(=O)(=O)c1ccc2ccccc2n1	mol26092	NS(=O)(=O)c1ccc2ccccc2n1
1.66	AttenGpKa training set	1	0	NS(=O)(=O)c1cccc2ccc[nH+]c12,[NH3+]S(=O)(=O)c1cccc2cccnc12	NS(=O)(=O)c1cccc2cccnc12	mol26093	NS(=O)(=O)c1cccc2cccnc12
10.4	AttenGpKa training set	0	-1	NS(=O)(=O)c1cccc2cccnc12	[NH-]S(=O)(=O)c1cccc2cccnc12	mol26093	NS(=O)(=O)c1cccc2cccnc12
3.14	AttenGpKa training set	1	0	NS(=O)(=O)c1ccc2ccc[nH+]c2c1,[NH3+]S(=O)(=O)c1ccc2cccnc2c1	NS(=O)(=O)c1ccc2cccnc2c1	mol26094	NS(=O)(=O)c1ccc2cccnc2c1
9.72	AttenGpKa training set	0	-1	NS(=O)(=O)c1ccc2cccnc2c1	[NH-]S(=O)(=O)c1ccc2cccnc2c1	mol26094	NS(=O)(=O)c1ccc2cccnc2c1
2.25	AttenGpKa training set	1	0	NS(=O)(=O)c1cc[nH+]c2ccccc12,[NH3+]S(=O)(=O)c1ccnc2ccccc12	NS(=O)(=O)c1ccnc2ccccc12	mol26095	NS(=O)(=O)c1ccnc2ccccc12
8.89	AttenGpKa training set	0	-1	NS(=O)(=O)c1ccnc2ccccc12	[NH-]S(=O)(=O)c1ccnc2ccccc12	mol26095	NS(=O)(=O)c1ccnc2ccccc12
2.05	AttenGpKa training set	1	0	NS(=O)(=O)c1c[nH+]c2ccccc2c1,[NH3+]S(=O)(=O)c1cnc2ccccc2c1	NS(=O)(=O)c1cnc2ccccc2c1	mol26096	NS(=O)(=O)c1cnc2ccccc2c1
9.39	AttenGpKa training set	0	-1	NS(=O)(=O)c1cnc2ccccc2c1	[NH-]S(=O)(=O)c1cnc2ccccc2c1	mol26096	NS(=O)(=O)c1cnc2ccccc2c1
6.7	AttenGpKa training set	0	-1	Oc1c(Cl)cc(Cl)c2cccnc12,[O-]c1c(Cl)cc(Cl)c2ccc[nH+]c12	[O-]c1c(Cl)cc(Cl)c2cccnc12	mol1384	Oc1c(Cl)cc(Cl)c2cccnc12
2.745	AttenGpKa training set	1	0	Oc1c(Cl)cc(Cl)c2ccc[nH+]c12	Oc1c(Cl)cc(Cl)c2cccnc12,[O-]c1c(Cl)cc(Cl)c2ccc[nH+]c12	mol1384	Oc1c(Cl)cc(Cl)c2cccnc12
5.17	AttenGpKa training set	1	0	c1ccc(Cc2ccc3ccccc3[nH+]2)cc1	c1ccc(Cc2ccc3ccccc3n2)cc1	mol26103	c1ccc(Cc2ccc3ccccc3n2)cc1
4.12	AttenGpKa training set	0	-1	O=S(=O)(O)c1ccc([O-])c2[nH+]cccc12,O=S(=O)(O)c1ccc(O)c2ncccc12,O=S(=O)([O-])c1ccc(O)c2[nH+]cccc12	O=S(=O)(O)c1ccc([O-])c2ncccc12,O=S(=O)([O-])c1ccc([O-])c2[nH+]cccc12,O=S(=O)([O-])c1ccc(O)c2ncccc12	mol26114	O=S(=O)(O)c1ccc(O)c2ncccc12
8.666666667	AttenGpKa training set	-1	-2	O=S(=O)(O)c1ccc([O-])c2ncccc12,O=S(=O)([O-])c1ccc([O-])c2[nH+]cccc12,O=S(=O)([O-])c1ccc(O)c2ncccc12	O=S(=O)([O-])c1ccc([O-])c2ncccc12	mol26114	O=S(=O)(O)c1ccc(O)c2ncccc12
1.02	AttenGpKa training set	1	0	O=S(=O)(O)c1ccc(O)c2[nH+]cccc12	O=S(=O)(O)c1ccc([O-])c2[nH+]cccc12,O=S(=O)(O)c1ccc(O)c2ncccc12,O=S(=O)([O-])c1ccc(O)c2[nH+]cccc12	mol26114	O=S(=O)(O)c1ccc(O)c2ncccc12
-0.05	AttenGpKa training set	1	0	CN(C)S(=O)(=O)c1ccc2ccccc2[nH+]1,C[NH+](C)S(=O)(=O)c1ccc2ccccc2n1	CN(C)S(=O)(=O)c1ccc2ccccc2n1	mol26122	CN(C)S(=O)(=O)c1ccc2ccccc2n1
2.3	AttenGpKa training set	1	0	C[NH+](C)S(=O)(=O)c1cccc2cccnc12,CN(C)S(=O)(=O)c1cccc2ccc[nH+]c12	CN(C)S(=O)(=O)c1cccc2cccnc12	mol26123	CN(C)S(=O)(=O)c1cccc2cccnc12
2.88	AttenGpKa training set	1	0	CN(C)S(=O)(=O)c1ccc2ccc[nH+]c2c1,C[NH+](C)S(=O)(=O)c1ccc2cccnc2c1	CN(C)S(=O)(=O)c1ccc2cccnc2c1	mol26124	CN(C)S(=O)(=O)c1ccc2cccnc2c1
3.07	AttenGpKa training set	1	0	C[NH+](C)S(=O)(=O)c1ccc2ncccc2c1,CN(C)S(=O)(=O)c1ccc2[nH+]cccc2c1	CN(C)S(=O)(=O)c1ccc2ncccc2c1	mol26125	CN(C)S(=O)(=O)c1ccc2ncccc2c1
2.68	AttenGpKa training set	1	0	CN(C)S(=O)(=O)c1cccc2[nH+]cccc12,C[NH+](C)S(=O)(=O)c1cccc2ncccc12	CN(C)S(=O)(=O)c1cccc2ncccc12	mol26126	CN(C)S(=O)(=O)c1cccc2ncccc12
1.75	AttenGpKa training set	1	0	CN(C)S(=O)(=O)c1cc[nH+]c2ccccc12,C[NH+](C)S(=O)(=O)c1ccnc2ccccc12	CN(C)S(=O)(=O)c1ccnc2ccccc12	mol26127	CN(C)S(=O)(=O)c1ccnc2ccccc12
1.94	AttenGpKa training set	1	0	C[NH+](C)S(=O)(=O)c1cnc2ccccc2c1,CN(C)S(=O)(=O)c1c[nH+]c2ccccc2c1	CN(C)S(=O)(=O)c1cnc2ccccc2c1	mol26128	CN(C)S(=O)(=O)c1cnc2ccccc2c1
0.0	AttenGpKa training set	1	0	Cc1ccc2c(S(=O)(=O)O)ccc(O)c2[nH+]1	Cc1ccc2c(S(=O)(=O)O)ccc([O-])c2[nH+]1,Cc1ccc2c(S(=O)(=O)O)ccc(O)c2n1,Cc1ccc2c(S(=O)(=O)[O-])ccc(O)c2[nH+]1	mol7751	Cc1ccc2c(S(=O)(=O)O)ccc(O)c2n1
4.765	AttenGpKa training set	0	-1	Cc1ccc2c(S(=O)(=O)O)ccc([O-])c2[nH+]1,Cc1ccc2c(S(=O)(=O)O)ccc(O)c2n1,Cc1ccc2c(S(=O)(=O)[O-])ccc(O)c2[nH+]1	Cc1ccc2c(S(=O)(=O)O)ccc([O-])c2n1,Cc1ccc2c(S(=O)(=O)[O-])ccc(O)c2n1,Cc1ccc2c(S(=O)(=O)[O-])ccc([O-])c2[nH+]1	mol7751	Cc1ccc2c(S(=O)(=O)O)ccc(O)c2n1
9.145	AttenGpKa training set	-1	-2	Cc1ccc2c(S(=O)(=O)O)ccc([O-])c2n1,Cc1ccc2c(S(=O)(=O)[O-])ccc(O)c2n1,Cc1ccc2c(S(=O)(=O)[O-])ccc([O-])c2[nH+]1	Cc1ccc2c(S(=O)(=O)[O-])ccc([O-])c2n1	mol7751	Cc1ccc2c(S(=O)(=O)O)ccc(O)c2n1
2.83	AttenGpKa training set	1	0	Clc1cc(Br)cc2[nH+]cccc12	Clc1cc(Br)cc2ncccc12	mol26130	Clc1cc(Br)cc2ncccc12
2.83	AttenGpKa training set	1	0	Clc1cc[nH+]c2ccc(Br)cc12	Clc1ccnc2ccc(Br)cc12	mol4369	Clc1ccnc2ccc(Br)cc12
9.42	AttenGpKa training set	1	0	CC[NH+](CC)CCNc1ccnc2ccccc12,CCN(CC)CC[NH2+]c1ccnc2ccccc12,CCN(CC)CCNc1cc[nH+]c2ccccc12	CCN(CC)CCNc1ccnc2ccccc12	mol4398	CCN(CC)CCNc1ccnc2ccccc12
7.964	AttenGpKa training set	2	1	CC[NH+](CC)CC[NH2+]c1ccnc2ccccc12,CC[NH+](CC)CCNc1cc[nH+]c2ccccc12,CCN(CC)CC[NH2+]c1cc[nH+]c2ccccc12	CC[NH+](CC)CCNc1ccnc2ccccc12,CCN(CC)CC[NH2+]c1ccnc2ccccc12,CCN(CC)CCNc1cc[nH+]c2ccccc12	mol4398	CCN(CC)CCNc1ccnc2ccccc12
6.2	AttenGpKa training set	1	0	Nc1nc2nc(N)c(-c3ccccc3)nc2c(N)[nH+]1,Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2[nH+]1,Nc1nc([NH3+])c2nc(-c3ccccc3)c(N)nc2n1,Nc1nc(N)c2[nH+]c(-c3ccccc3)c(N)nc2n1,Nc1nc(N)c2nc(-c3ccccc3)c([NH3+])nc2n1,Nc1nc(N)c2nc(-c3ccccc3)c(N)[nH+]c2n1,Nc1nc2nc([NH3+])nc(N)c2nc1-c1ccccc1	Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1	mol17481	Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1
11.53	AttenGpKa training set	0	-1	CCCC/C(=C\c1ccc2ccc[nH+]c2c1[O-])CC,CCCC/C(=C\c1ccc2cccnc2c1O)CC	CCCC/C(=C\c1ccc2cccnc2c1[O-])CC	mol26138	CCCC/C(=C\c1ccc2cccnc2c1O)CC
3.67	AttenGpKa training set	1	0	CCCC/C(=C\c1ccc2ccc[nH+]c2c1O)CC	CCCC/C(=C\c1ccc2ccc[nH+]c2c1[O-])CC,CCCC/C(=C\c1ccc2cccnc2c1O)CC	mol26138	CCCC/C(=C\c1ccc2cccnc2c1O)CC
9.7	AttenGpKa training set	0	-1	C=C[C@@H](CC(C)(C)C)c1ccc2ccc[nH+]c2c1[O-],C=C[C@@H](CC(C)(C)C)c1ccc2cccnc2c1O	C=C[C@@H](CC(C)(C)C)c1ccc2cccnc2c1[O-]	mol15491	C=CC(CC(C)(C)C)c1ccc2cccnc2c1O
5.04	AttenGpKa training set	1	0	C=C[C@@H](CC(C)(C)C)c1ccc2ccc[nH+]c2c1O	C=C[C@@H](CC(C)(C)C)c1ccc2ccc[nH+]c2c1[O-],C=C[C@@H](CC(C)(C)C)c1ccc2cccnc2c1O	mol15491	C=CC(CC(C)(C)C)c1ccc2cccnc2c1O
9.51	AttenGpKa training set	1	0	CC[NH+](CC)CCNc1ccnc2cc(C)ccc12,CCN(CC)CCNc1cc[nH+]c2cc(C)ccc12,CCN(CC)CC[NH2+]c1ccnc2cc(C)ccc12	CCN(CC)CCNc1ccnc2cc(C)ccc12	mol26139	CCN(CC)CCNc1ccnc2cc(C)ccc12
8.12	AttenGpKa training set	2	1	CC[NH+](CC)CC[NH2+]c1ccnc2cc(C)ccc12,CCN(CC)CC[NH2+]c1cc[nH+]c2cc(C)ccc12,CC[NH+](CC)CCNc1cc[nH+]c2cc(C)ccc12	CC[NH+](CC)CCNc1ccnc2cc(C)ccc12,CCN(CC)CCNc1cc[nH+]c2cc(C)ccc12,CCN(CC)CC[NH2+]c1ccnc2cc(C)ccc12	mol26139	CCN(CC)CCNc1ccnc2cc(C)ccc12
10.02	AttenGpKa training set	1	0	CCN(CC)CC[NH2+]c1ccnc2cc(N)ccc12,CCN(CC)CCNc1ccnc2cc([NH3+])ccc12,CC[NH+](CC)CCNc1ccnc2cc(N)ccc12,CCN(CC)CCNc1cc[nH+]c2cc(N)ccc12	CCN(CC)CCNc1ccnc2cc(N)ccc12	mol26140	CCN(CC)CCNc1ccnc2cc(N)ccc12
8.36	AttenGpKa training set	2	1	CC[NH+](CC)CC[NH2+]c1ccnc2cc(N)ccc12,CCN(CC)CC[NH2+]c1cc[nH+]c2cc(N)ccc12,CC[NH+](CC)CCNc1ccnc2cc([NH3+])ccc12,CCN(CC)CC[NH2+]c1ccnc2cc([NH3+])ccc12,CCN(CC)CCNc1cc[nH+]c2cc([NH3+])ccc12,CC[NH+](CC)CCNc1cc[nH+]c2cc(N)ccc12	CCN(CC)CC[NH2+]c1ccnc2cc(N)ccc12,CCN(CC)CCNc1ccnc2cc([NH3+])ccc12,CC[NH+](CC)CCNc1ccnc2cc(N)ccc12,CCN(CC)CCNc1cc[nH+]c2cc(N)ccc12	mol26140	CCN(CC)CCNc1ccnc2cc(N)ccc12
8.95	AttenGpKa training set	1	0	CCN(CC)CC[NH2+]c1ccnc2cc(O)ccc12,CC[NH+](CC)CC[NH2+]c1ccnc2cc([O-])ccc12,CC[NH+](CC)CCNc1cc[nH+]c2cc([O-])ccc12,CCN(CC)CC[NH2+]c1cc[nH+]c2cc([O-])ccc12,CCN(CC)CCNc1cc[nH+]c2cc(O)ccc12,CC[NH+](CC)CCNc1ccnc2cc(O)ccc12	CCN(CC)CC[NH2+]c1ccnc2cc([O-])ccc12,CCN(CC)CCNc1cc[nH+]c2cc([O-])ccc12,CC[NH+](CC)CCNc1ccnc2cc([O-])ccc12,CCN(CC)CCNc1ccnc2cc(O)ccc12	mol26142	CCN(CC)CCNc1ccnc2cc(O)ccc12
6.82	AttenGpKa training set	2	1	CC[NH+](CC)CC[NH2+]c1ccnc2cc(O)ccc12,CC[NH+](CC)CC[NH2+]c1cc[nH+]c2cc([O-])ccc12,CCN(CC)CC[NH2+]c1cc[nH+]c2cc(O)ccc12,CC[NH+](CC)CCNc1cc[nH+]c2cc(O)ccc12	CCN(CC)CC[NH2+]c1ccnc2cc(O)ccc12,CC[NH+](CC)CC[NH2+]c1ccnc2cc([O-])ccc12,CC[NH+](CC)CCNc1cc[nH+]c2cc([O-])ccc12,CCN(CC)CC[NH2+]c1cc[nH+]c2cc([O-])ccc12,CCN(CC)CCNc1cc[nH+]c2cc(O)ccc12,CC[NH+](CC)CCNc1ccnc2cc(O)ccc12	mol26142	CCN(CC)CCNc1ccnc2cc(O)ccc12
9.24	AttenGpKa training set	1	0	CC[NH+](CC)CCNc1ccnc2cc(F)ccc12,CCN(CC)CCNc1cc[nH+]c2cc(F)ccc12,CCN(CC)CC[NH2+]c1ccnc2cc(F)ccc12	CCN(CC)CCNc1ccnc2cc(F)ccc12	mol26143	CCN(CC)CCNc1ccnc2cc(F)ccc12
7.62	AttenGpKa training set	2	1	CCN(CC)CC[NH2+]c1cc[nH+]c2cc(F)ccc12,CC[NH+](CC)CCNc1cc[nH+]c2cc(F)ccc12,CC[NH+](CC)CC[NH2+]c1ccnc2cc(F)ccc12	CC[NH+](CC)CCNc1ccnc2cc(F)ccc12,CCN(CC)CCNc1cc[nH+]c2cc(F)ccc12,CCN(CC)CC[NH2+]c1ccnc2cc(F)ccc12	mol26143	CCN(CC)CCNc1ccnc2cc(F)ccc12
7.79	AttenGpKa training set	0	-1	Cc1ccc2c(S(=O)(=O)N(C)C)ccc(O)c2n1,Cc1ccc2c(S(=O)(=O)[NH+](C)C)ccc([O-])c2n1,Cc1ccc2c(S(=O)(=O)N(C)C)ccc([O-])c2[nH+]1	Cc1ccc2c(S(=O)(=O)N(C)C)ccc([O-])c2n1	mol26148	Cc1ccc2c(S(=O)(=O)N(C)C)ccc(O)c2n1
3.57	AttenGpKa training set	1	0	Cc1ccc2c(S(=O)(=O)[NH+](C)C)ccc(O)c2n1,Cc1ccc2c(S(=O)(=O)[NH+](C)C)ccc([O-])c2[nH+]1,Cc1ccc2c(S(=O)(=O)N(C)C)ccc(O)c2[nH+]1	Cc1ccc2c(S(=O)(=O)N(C)C)ccc(O)c2n1,Cc1ccc2c(S(=O)(=O)[NH+](C)C)ccc([O-])c2n1,Cc1ccc2c(S(=O)(=O)N(C)C)ccc([O-])c2[nH+]1	mol26148	Cc1ccc2c(S(=O)(=O)N(C)C)ccc(O)c2n1
0.4	AttenGpKa training set	1	0	O=[N+]([O-])c1cc(S(=O)(=O)O)c2ccc[nH+]c2c1O	O=[N+]([O-])c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1O,O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1O,O=[N+]([O-])c1cc(S(=O)(=O)O)c2ccc[nH+]c2c1[O-]	mol4426	O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1O
5.62	AttenGpKa training set	-1	-2	O=[N+]([O-])c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)[O-])c2cccnc2c1O	O=[N+]([O-])c1cc(S(=O)(=O)[O-])c2cccnc2c1[O-]	mol4426	O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1O
9.495	AttenGpKa training set	1	0	CCN(CC)CC[NH2+]c1ccnc2cc(OC)ccc12,CC[NH+](CC)CCNc1ccnc2cc(OC)ccc12,CCN(CC)CCNc1cc[nH+]c2cc(OC)ccc12	CCN(CC)CCNc1ccnc2cc(OC)ccc12	mol26152	CCN(CC)CCNc1ccnc2cc(OC)ccc12
8.09	AttenGpKa training set	2	1	CC[NH+](CC)CC[NH2+]c1ccnc2cc(OC)ccc12,CCN(CC)CC[NH2+]c1cc[nH+]c2cc(OC)ccc12,CC[NH+](CC)CCNc1cc[nH+]c2cc(OC)ccc12	CCN(CC)CC[NH2+]c1ccnc2cc(OC)ccc12,CC[NH+](CC)CCNc1ccnc2cc(OC)ccc12,CCN(CC)CCNc1cc[nH+]c2cc(OC)ccc12	mol26152	CCN(CC)CCNc1ccnc2cc(OC)ccc12
8.83	AttenGpKa training set	1	0	CCN(CC)CCNc1cc[nH+]c2cc(Cl)ccc12,CCN(CC)CC[NH2+]c1ccnc2cc(Cl)ccc12,CC[NH+](CC)CCNc1ccnc2cc(Cl)ccc12	CCN(CC)CCNc1ccnc2cc(Cl)ccc12	mol26158	CCN(CC)CCNc1ccnc2cc(Cl)ccc12
7.56	AttenGpKa training set	2	1	CC[NH+](CC)CCNc1cc[nH+]c2cc(Cl)ccc12,CCN(CC)CC[NH2+]c1cc[nH+]c2cc(Cl)ccc12,CC[NH+](CC)CC[NH2+]c1ccnc2cc(Cl)ccc12	CCN(CC)CCNc1cc[nH+]c2cc(Cl)ccc12,CCN(CC)CC[NH2+]c1ccnc2cc(Cl)ccc12,CC[NH+](CC)CCNc1ccnc2cc(Cl)ccc12	mol26158	CCN(CC)CCNc1ccnc2cc(Cl)ccc12
0.7	AttenGpKa training set	1	0	Cc1ccc2c(S(=O)(=O)O)cc([N+](=O)[O-])c(O)c2[nH+]1	Cc1ccc2c(S(=O)(=O)O)cc([N+](=O)[O-])c(O)c2n1,Cc1ccc2c(S(=O)(=O)[O-])cc([N+](=O)[O-])c(O)c2[nH+]1,Cc1ccc2c(S(=O)(=O)O)cc([N+](=O)[O-])c([O-])c2[nH+]1	mol7762	Cc1ccc2c(S(=O)(=O)O)cc([N+](=O)[O-])c(O)c2n1
6.24	AttenGpKa training set	-1	-2	Cc1ccc2c(S(=O)(=O)O)cc([N+](=O)[O-])c([O-])c2n1,Cc1ccc2c(S(=O)(=O)[O-])cc([N+](=O)[O-])c([O-])c2[nH+]1,Cc1ccc2c(S(=O)(=O)[O-])cc([N+](=O)[O-])c(O)c2n1	Cc1ccc2c(S(=O)(=O)[O-])cc([N+](=O)[O-])c([O-])c2n1	mol7762	Cc1ccc2c(S(=O)(=O)O)cc([N+](=O)[O-])c(O)c2n1
8.8	AttenGpKa training set	1	0	CC[NH+](CC)CCNc1ccnc2cc([N+](=O)[O-])ccc12,CCN(CC)CCNc1cc[nH+]c2cc([N+](=O)[O-])ccc12,CCN(CC)CC[NH2+]c1ccnc2cc([N+](=O)[O-])ccc12	CCN(CC)CCNc1ccnc2cc([N+](=O)[O-])ccc12	mol26166	CCN(CC)CCNc1ccnc2cc([N+](=O)[O-])ccc12
6.28	AttenGpKa training set	2	1	CC[NH+](CC)CC[NH2+]c1ccnc2cc([N+](=O)[O-])ccc12,CCN(CC)CC[NH2+]c1cc[nH+]c2cc([N+](=O)[O-])ccc12,CC[NH+](CC)CCNc1cc[nH+]c2cc([N+](=O)[O-])ccc12	CC[NH+](CC)CCNc1ccnc2cc([N+](=O)[O-])ccc12,CCN(CC)CCNc1cc[nH+]c2cc([N+](=O)[O-])ccc12,CCN(CC)CC[NH2+]c1ccnc2cc([N+](=O)[O-])ccc12	mol26166	CCN(CC)CCNc1ccnc2cc([N+](=O)[O-])ccc12
9.6	AttenGpKa training set	0	-1	CC(C)(C)c1ccc(Cc2ccc3cccnc3c2O)cc1,CC(C)(C)c1ccc(Cc2ccc3ccc[nH+]c3c2[O-])cc1	CC(C)(C)c1ccc(Cc2ccc3cccnc3c2[O-])cc1	mol26167	CC(C)(C)c1ccc(Cc2ccc3cccnc3c2O)cc1
3.11	AttenGpKa training set	1	0	CC(C)(C)c1ccc(Cc2ccc3ccc[nH+]c3c2O)cc1	CC(C)(C)c1ccc(Cc2ccc3cccnc3c2O)cc1,CC(C)(C)c1ccc(Cc2ccc3ccc[nH+]c3c2[O-])cc1	mol26167	CC(C)(C)c1ccc(Cc2ccc3cccnc3c2O)cc1
7.2	AttenGpKa training set	1	0	C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](O)c1cc[nH+]c2ccccc12,C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H]([OH2+])c1ccnc2ccccc12,C=C[C@H]1C[NH+]2CC[C@H]1C[C@H]2[C@@H](O)c1ccnc2ccccc12	C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](O)c1ccnc2ccccc12	mol26171	C=C[C@H]1C[N@]2CC[C@H]1C[C@H]2[C@@H](O)c1ccnc2ccccc12
9.93	AttenGpKa training set	0	-1	C=C[C@H](CC(C)(C)C(C)(C)C)c1ccc2ccc[nH+]c2c1[O-],C=C[C@H](CC(C)(C)C(C)(C)C)c1ccc2cccnc2c1O	C=C[C@H](CC(C)(C)C(C)(C)C)c1ccc2cccnc2c1[O-]	mol26173	C=CC(CC(C)(C)C(C)(C)C)c1ccc2cccnc2c1O
4.61	AttenGpKa training set	1	0	C=C[C@H](CC(C)(C)C(C)(C)C)c1ccc2ccc[nH+]c2c1O	C=C[C@H](CC(C)(C)C(C)(C)C)c1ccc2ccc[nH+]c2c1[O-],C=C[C@H](CC(C)(C)C(C)(C)C)c1ccc2cccnc2c1O	mol26173	C=CC(CC(C)(C)C(C)(C)C)c1ccc2cccnc2c1O
2.49	AttenGpKa training set	1	0	Oc1c(I)cc(Cl)c2ccc[nH+]c12	Oc1c(I)cc(Cl)c2cccnc12,[O-]c1c(I)cc(Cl)c2ccc[nH+]c12	mol13808	Oc1c(I)cc(Cl)c2cccnc12
7.06	AttenGpKa training set	0	-1	Oc1c(I)cc(Cl)c2cccnc12,[O-]c1c(I)cc(Cl)c2ccc[nH+]c12	[O-]c1c(I)cc(Cl)c2cccnc12	mol13808	Oc1c(I)cc(Cl)c2cccnc12
7.65	AttenGpKa training set	1	0	CCN(CC)CCNc1cc[nH+]c2cc(C(F)(F)F)ccc12,CCN(CC)CC[NH2+]c1ccnc2cc(C(F)(F)F)ccc12,CC[NH+](CC)CCNc1ccnc2cc(C(F)(F)F)ccc12	CCN(CC)CCNc1ccnc2cc(C(F)(F)F)ccc12	mol26175	CCN(CC)CCNc1ccnc2cc(C(F)(F)F)ccc12
7.5	AttenGpKa training set	2	1	CCN(CC)CC[NH2+]c1cc[nH+]c2cc(C(F)(F)F)ccc12,CC[NH+](CC)CC[NH2+]c1ccnc2cc(C(F)(F)F)ccc12,CC[NH+](CC)CCNc1cc[nH+]c2cc(C(F)(F)F)ccc12	CCN(CC)CCNc1cc[nH+]c2cc(C(F)(F)F)ccc12,CCN(CC)CC[NH2+]c1ccnc2cc(C(F)(F)F)ccc12,CC[NH+](CC)CCNc1ccnc2cc(C(F)(F)F)ccc12	mol26175	CCN(CC)CCNc1ccnc2cc(C(F)(F)F)ccc12
2.0	AttenGpKa training set	0	-1	Cc1ccc2c(S(=O)(=O)O)cc(Br)c(O)c2n1,Cc1ccc2c(S(=O)(=O)O)cc(Br)c([O-])c2[nH+]1,Cc1ccc2c(S(=O)(=O)[O-])cc(Br)c(O)c2[nH+]1	Cc1ccc2c(S(=O)(=O)[O-])cc(Br)c(O)c2n1,Cc1ccc2c(S(=O)(=O)O)cc(Br)c([O-])c2n1,Cc1ccc2c(S(=O)(=O)[O-])cc(Br)c([O-])c2[nH+]1	mol7721	Cc1ccc2c(S(=O)(=O)O)cc(Br)c(O)c2n1
3.32	AttenGpKa training set	0	-1	Cc1ccc2c(S(=O)(=O)O)cc(Br)c(O)c2n1,Cc1ccc2c(S(=O)(=O)O)cc(Br)c([O-])c2[nH+]1,Cc1ccc2c(S(=O)(=O)[O-])cc(Br)c(O)c2[nH+]1	Cc1ccc2c(S(=O)(=O)[O-])cc(Br)c(O)c2n1,Cc1ccc2c(S(=O)(=O)O)cc(Br)c([O-])c2n1,Cc1ccc2c(S(=O)(=O)[O-])cc(Br)c([O-])c2[nH+]1	mol7721	Cc1ccc2c(S(=O)(=O)O)cc(Br)c(O)c2n1
7.96	AttenGpKa training set	-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
10.31	AttenGpKa training set	1	0	CC[NH+](CC)CCC[C@H](C)Nc1ccnc2cc(Cl)ccc12,CCN(CC)CCC[C@H](C)[NH2+]c1ccnc2cc(Cl)ccc12,CCN(CC)CCC[C@H](C)Nc1cc[nH+]c2cc(Cl)ccc12	CCN(CC)CCC[C@H](C)Nc1ccnc2cc(Cl)ccc12	mol4382	CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
7.76	AttenGpKa training set	2	1	CCN(CC)CCC[C@H](C)[NH2+]c1cc[nH+]c2cc(Cl)ccc12,CC[NH+](CC)CCC[C@H](C)[NH2+]c1ccnc2cc(Cl)ccc12,CC[NH+](CC)CCC[C@H](C)Nc1cc[nH+]c2cc(Cl)ccc12	CC[NH+](CC)CCC[C@H](C)Nc1ccnc2cc(Cl)ccc12,CCN(CC)CCC[C@H](C)[NH2+]c1ccnc2cc(Cl)ccc12,CCN(CC)CCC[C@H](C)Nc1cc[nH+]c2cc(Cl)ccc12	mol4382	CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
7.97	AttenGpKa training set	2	1	CC[NH+](CC)CCNc1cc[nH+]c2cc(Br)ccc12,CC[NH+](CC)CC[NH2+]c1ccnc2cc(Br)ccc12,CCN(CC)CC[NH2+]c1cc[nH+]c2cc(Br)ccc12	CCN(CC)CCNc1cc[nH+]c2cc(Br)ccc12,CCN(CC)CC[NH2+]c1ccnc2cc(Br)ccc12,CC[NH+](CC)CCNc1ccnc2cc(Br)ccc12	mol26178	CCN(CC)CCNc1ccnc2cc(Br)ccc12
7.93	AttenGpKa training set	2	1	CC[NH+](CC)CCNc1cc[nH+]c2cc(Br)ccc12,CC[NH+](CC)CC[NH2+]c1ccnc2cc(Br)ccc12,CCN(CC)CC[NH2+]c1cc[nH+]c2cc(Br)ccc12	CCN(CC)CCNc1cc[nH+]c2cc(Br)ccc12,CCN(CC)CC[NH2+]c1ccnc2cc(Br)ccc12,CC[NH+](CC)CCNc1ccnc2cc(Br)ccc12	mol26178	CCN(CC)CCNc1ccnc2cc(Br)ccc12
4.18	AttenGpKa training set	2	1	""	""	mol1965	C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
8.575	AttenGpKa training set	1	0	""	""	mol1965	C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
8.66	AttenGpKa training set	1	0	C=C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1cc[nH+]c2ccc(OC)cc12	C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12	mol148	C=C[C@H]1CN2CCC1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
4.5	AttenGpKa training set	2	1	C=C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2[C@@H](O)c1cc[nH+]c2ccc(OC)cc12	C=C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1cc[nH+]c2ccc(OC)cc12	mol148	C=C[C@H]1CN2CCC1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
4.32	AttenGpKa training set	2	1	C=C[C@H]1C[NH+]2CC[C@@H]1C[C@H]2[C@H](O)c1cc[nH+]c2ccc(OC)cc12,C=C[C@H]1C[NH+]2CC[C@@H]1C[C@H]2[C@H]([OH2+])c1ccnc2ccc(OC)cc12,C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H]([OH2+])c1cc[nH+]c2ccc(OC)cc12	C=C[C@H]1C[NH+]2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1cc[nH+]c2ccc(OC)cc12,C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H]([OH2+])c1ccnc2ccc(OC)cc12	mol26179	C=C[C@H]1CN2CCC1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
9.135	AttenGpKa training set	1	0	C=C[C@H]1C[NH+]2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1cc[nH+]c2ccc(OC)cc12,C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H]([OH2+])c1ccnc2ccc(OC)cc12	C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12	mol26179	C=C[C@H]1CN2CCC1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
6.18	AttenGpKa training set	1	0	COc1ccc(Cc2[nH+]ccc3cc(OC)c(OC)cc23)cc1OC	COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC	mol2595	COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC
7.15	AttenGpKa training set	-1	-2	O=S(=O)([O-])c1cc(I)c(O)c2ncccc12,O=S(=O)([O-])c1cc(I)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc(I)c([O-])c2ncccc12	O=S(=O)([O-])c1cc(I)c([O-])c2ncccc12	mol4422	O=S(=O)(O)c1cc(I)c(O)c2ncccc12
2.505	AttenGpKa training set	0	-1	O=S(=O)(O)c1cc(I)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc(I)c(O)c2ncccc12,O=S(=O)([O-])c1cc(I)c(O)c2[nH+]cccc12	O=S(=O)([O-])c1cc(I)c(O)c2ncccc12,O=S(=O)([O-])c1cc(I)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc(I)c([O-])c2ncccc12	mol4422	O=S(=O)(O)c1cc(I)c(O)c2ncccc12
7.79	AttenGpKa training set	2	1	CCN(CC)CC[NH2+]c1cc[nH+]c2cc(I)ccc12,CC[NH+](CC)CCNc1cc[nH+]c2cc(I)ccc12,CC[NH+](CC)CC[NH2+]c1ccnc2cc(I)ccc12	CCN(CC)CCNc1cc[nH+]c2cc(I)ccc12,CC[NH+](CC)CCNc1ccnc2cc(I)ccc12,CCN(CC)CC[NH2+]c1ccnc2cc(I)ccc12	mol26182	CCN(CC)CCNc1ccnc2cc(I)ccc12
7.48	AttenGpKa training set	2	1	CCN(CC)CC[NH2+]c1cc[nH+]c2cc(I)ccc12,CC[NH+](CC)CCNc1cc[nH+]c2cc(I)ccc12,CC[NH+](CC)CC[NH2+]c1ccnc2cc(I)ccc12	CCN(CC)CCNc1cc[nH+]c2cc(I)ccc12,CC[NH+](CC)CCNc1ccnc2cc(I)ccc12,CCN(CC)CC[NH2+]c1ccnc2cc(I)ccc12	mol26182	CCN(CC)CCNc1ccnc2cc(I)ccc12
3.39	AttenGpKa training set	1	0	c1cnc2[nH+]cccc2c1	c1cnc2ncccc2c1	mol4588	c1cnc2ncccc2c1
-3.1	AttenGpKa training set	2	1	c1c[nH+]c2[nH+]cccc2c1	c1cnc2[nH+]cccc2c1	mol4588	c1cnc2ncccc2c1
3.47	AttenGpKa training set	1	0	c1ccc2c[nH+]ncc2c1	c1ccc2cnncc2c1	mol4589	c1ccc2cnncc2c1
3.78	AttenGpKa training set	1	0	c1cnc2cc[nH+]cc2c1,c1c[nH+]c2ccncc2c1	c1cnc2ccncc2c1	mol4585	c1cnc2ccncc2c1
-0.18	AttenGpKa training set	2	1	c1c[nH+]c2cc[nH+]cc2c1	c1cnc2cc[nH+]cc2c1,c1c[nH+]c2ccncc2c1	mol4585	c1cnc2ccncc2c1
2.91	AttenGpKa training set	1	0	c1c[nH+]c2cccnc2c1	c1cnc2cccnc2c1	mol4584	c1cnc2cccnc2c1
-1.13	AttenGpKa training set	2	1	c1c[nH+]c2ccc[nH+]c2c1	c1c[nH+]c2cccnc2c1	mol4584	c1cnc2cccnc2c1
2.45	AttenGpKa training set	1	0	c1ccc2[nH+]nccc2c1,c1ccc2n[nH+]ccc2c1	c1ccc2nnccc2c1	mol4553	c1ccc2nnccc2c1
3.51	AttenGpKa training set	1	0	c1ccc2[nH+]cncc2c1,c1ccc2nc[nH+]cc2c1	c1ccc2ncncc2c1	mol4599	c1ccc2ncncc2c1
-4.51	AttenGpKa training set	2	1	c1ccc2[nH+]c[nH+]cc2c1	c1ccc2[nH+]cncc2c1,c1ccc2nc[nH+]cc2c1	mol4599	c1ccc2ncncc2c1
0.58	AttenGpKa training set	1	0	c1ccc2[nH+]ccnc2c1	c1ccc2nccnc2c1	mol4663	c1ccc2nccnc2c1
-5.52	AttenGpKa training set	2	1	c1ccc2[nH+]cc[nH+]c2c1	c1ccc2[nH+]ccnc2c1	mol4663	c1ccc2nccnc2c1
3.63	AttenGpKa training set	1	0	c1c[nH+]c2cnccc2c1,c1cnc2c[nH+]ccc2c1	c1cnc2cnccc2c1	mol4587	c1cnc2cnccc2c1
-1.12	AttenGpKa training set	2	1	c1c[nH+]c2c[nH+]ccc2c1	c1c[nH+]c2cnccc2c1,c1cnc2c[nH+]ccc2c1	mol4587	c1cnc2cnccc2c1
-0.82	AttenGpKa training set	1	0	c1ccc2[nH+]ncnc2c1,c1ccc2n[nH+]cnc2c1,c1ccc2[nH+]cnnc2c1	c1ccc2nncnc2c1	mol4687	c1ccc2nncnc2c1
4.7	AttenGpKa training set	1	0	c1cc2cnc[nH+]c2cn1,c1cc2c[nH+]cnc2cn1,c1ncc2cc[nH+]cc2n1	c1cc2cncnc2cn1	mol8014	c1cc2cncnc2cn1
4.11	AttenGpKa training set	1	0	c1cnc2cnc[nH+]c2c1,c1c[nH+]c2cncnc2c1,c1cnc2c[nH+]cnc2c1	c1cnc2cncnc2c1	mol8012	c1cnc2cncnc2c1
3.85	AttenGpKa training set	1	0	c1cnc2[nH+]cncc2c1,c1cnc2nc[nH+]cc2c1,c1c[nH+]c2ncncc2c1	c1cnc2ncncc2c1	mol8016	c1cnc2ncncc2c1
2.5	AttenGpKa training set	1	0	c1cnc2c[nH+]ccc2n1,c1cc2ncc[nH+]c2cn1,c1cc2[nH+]ccnc2cn1	c1cc2nccnc2cn1	mol4694	c1cc2nccnc2cn1
1.2	AttenGpKa training set	1	0	c1cnc2[nH+]ccnc2c1,c1c[nH+]c2nccnc2c1,c1cnc2ncc[nH+]c2c1	c1cnc2nccnc2c1	mol4689	c1cnc2nccnc2c1
4.12	AttenGpKa training set	1	0	c1c[nH+]c2ncncc2n1,c1c[nH+]c2cncnc2n1,c1cnc2[nH+]cncc2n1,c1cnc2nc[nH+]cc2n1	c1cnc2ncncc2n1	mol4700	c1cnc2ncncc2n1
9.21	AttenGpKa training set	1	0	C1=[NH+]c2ccccc2CN1	C1=Nc2ccccc2CN1	mol4614	C1=Nc2ccccc2CN1
6.36	AttenGpKa training set	1	0	C1=Nc2ncc[nH+]c2CN1,C1=Nc2[nH+]ccnc2CN1,C1=[NH+]c2nccnc2CN1	C1=Nc2nccnc2CN1	mol8138	C1=Nc2nccnc2CN1
6.55	AttenGpKa training set	1	0	Nc1[nH+]ccn2cncc12,Nc1nccn2c[nH+]cc12,[NH3+]c1nccn2cncc12	Nc1nccn2cncc12	mol7968	Nc1nccn2cncc12
4.48	AttenGpKa training set	1	0	c1ccc2c(c1)NCC[NH2+]2	c1ccc2c(c1)NCCN2	mol4680	c1ccc2c(c1)NCCN2
7.63	AttenGpKa training set	1	0	c1ccc2c(c1)CNC[NH2+]2,c1ccc2c(c1)C[NH2+]CN2	c1ccc2c(c1)CNCN2	mol4651	c1ccc2c(c1)CNCN2
6.63	AttenGpKa training set	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
5.62	AttenGpKa training set	1	0	c1cnc2c(n1)C[NH2+]CN2,c1c[nH+]c2c(n1)CNCN2,c1cnc2c(n1)CNC[NH2+]2,c1c[nH+]c2c(n1)NCNC2	c1cnc2c(n1)CNCN2	mol8216	c1cnc2c(n1)CNCN2
0.1	AttenGpKa training set	2	1	c1c[nH+]c2c(n1)[NH2+]CNC2,c1c[nH+]c2c(n1)CNC[NH2+]2,c1cnc2c(n1)C[NH2+]C[NH2+]2,c1c[nH+]c2c([nH+]1)CNCN2,c1c[nH+]c2c(n1)C[NH2+]CN2,c1c[nH+]c2c(n1)NC[NH2+]C2	c1cnc2c(n1)C[NH2+]CN2,c1c[nH+]c2c(n1)CNCN2,c1cnc2c(n1)CNC[NH2+]2,c1c[nH+]c2c(n1)NCNC2	mol8216	c1cnc2c(n1)CNCN2
3.17	AttenGpKa training set	1	0	Cc1ccc2cnc[nH+]c2c1,Cc1ccc2c[nH+]cnc2c1	Cc1ccc2cncnc2c1	mol4643	Cc1ccc2cncnc2c1
2.52	AttenGpKa training set	1	0	Cc1nc[nH+]c2ccccc12,Cc1[nH+]cnc2ccccc12	Cc1ncnc2ccccc12	mol4640	Cc1ncnc2ccccc12
3.63	AttenGpKa training set	1	0	Cc1cccc2nc[nH+]cc12,Cc1cccc2[nH+]cncc12	Cc1cccc2ncncc12	mol4641	Cc1cccc2ncncc12
3.41	AttenGpKa training set	1	0	Cc1ccc2nc[nH+]cc2c1,Cc1ccc2[nH+]cncc2c1	Cc1ccc2ncncc2c1	mol4642	Cc1ccc2ncncc2c1
4.52	AttenGpKa training set	1	0	Cc1nc2ccccc2c[nH+]1,Cc1ncc2ccccc2[nH+]1	Cc1ncc2ccccc2n1	mol4639	Cc1ncc2ccccc2n1
3.2	AttenGpKa training set	1	0	Cc1cccc2c[nH+]cnc12,Cc1cccc2cnc[nH+]c12	Cc1cccc2cncnc12	mol4644	Cc1cccc2cncnc12
4.39	AttenGpKa training set	1	0	Cc1[nH+]ncc2ccccc12,Cc1n[nH+]cc2ccccc12	Cc1nncc2ccccc12	mol4595	Cc1nncc2ccccc12
9.62	AttenGpKa training set	0	-1	Oc1cc2ccccc2cn1	[O-]c1cc2ccccc2cn1	mol2461	Oc1cc2ccccc2cn1
2.18	AttenGpKa training set	1	0	Oc1cc2ccccc2c[nH+]1	Oc1cc2ccccc2cn1	mol2461	Oc1cc2ccccc2cn1
5.04	AttenGpKa training set	1	0	[NH3+]c1ccc2nnccc2c1,Nc1ccc2[nH+]nccc2c1,Nc1ccc2n[nH+]ccc2c1	Nc1ccc2nnccc2c1	mol4557	Nc1ccc2nnccc2c1
6.6	AttenGpKa training set	1	0	[NH3+]c1nncc2ccccc12,Nc1[nH+]ncc2ccccc12,Nc1n[nH+]cc2ccccc12	Nc1nncc2ccccc12	mol4590	Nc1nncc2ccccc12
4.43	AttenGpKa training set	1	0	Nc1ncc2ccccc2[nH+]1,Nc1nc2ccccc2c[nH+]1,[NH3+]c1ncc2ccccc2n1	Nc1ncc2ccccc2n1	mol4600	Nc1ncc2ccccc2n1
4.82	AttenGpKa training set	1	0	Nc1ncc2ccccc2[nH+]1,Nc1nc2ccccc2c[nH+]1,[NH3+]c1ncc2ccccc2n1	Nc1ncc2ccccc2n1	mol4600	Nc1ncc2ccccc2n1
5.79	AttenGpKa training set	1	0	Nc1[nH+]cnc2ccccc12,[NH3+]c1ncnc2ccccc12,Nc1nc[nH+]c2ccccc12	Nc1ncnc2ccccc12	mol4601	Nc1ncnc2ccccc12
3.29	AttenGpKa training set	1	0	[NH3+]c1ccc2ncncc2c1,Nc1ccc2[nH+]cncc2c1,Nc1ccc2nc[nH+]cc2c1	Nc1ccc2ncncc2c1	mol4603	Nc1ccc2ncncc2c1
2.81	AttenGpKa training set	1	0	Nc1cccc2cnc[nH+]c12,[NH3+]c1cccc2cncnc12,Nc1cccc2c[nH+]cnc12	Nc1cccc2cncnc12	mol4605	Nc1cccc2cncnc12
3.96	AttenGpKa training set	1	0	Nc1cnc2ccccc2[nH+]1,Nc1c[nH+]c2ccccc2n1,[NH3+]c1cnc2ccccc2n1	Nc1cnc2ccccc2n1	mol4664	Nc1cnc2ccccc2n1
2.62	AttenGpKa training set	1	0	Nc1cccc2[nH+]ccnc12,Nc1cccc2ncc[nH+]c12,[NH3+]c1cccc2nccnc12	Nc1cccc2nccnc12	mol4665	Nc1cccc2nccnc12
2.95	AttenGpKa training set	1	0	[NH3+]c1ccc2nccnc2c1,Nc1ccc2[nH+]ccnc2c1,Nc1ccc2ncc[nH+]c2c1	Nc1ccc2nccnc2c1	mol4666	Nc1ccc2nccnc2c1
6.84	AttenGpKa training set	1	0	[NH3+]c1cnnc2ccccc12,Nc1cn[nH+]c2ccccc12,Nc1c[nH+]nc2ccccc12	Nc1cnnc2ccccc12	mol4555	Nc1cnnc2ccccc12
3.7	AttenGpKa training set	1	0	[NH3+]c1cc2ccccc2nn1,Nc1cc2ccccc2n[nH+]1,Nc1cc2ccccc2[nH+]n1	Nc1cc2ccccc2nn1	mol4554	Nc1cc2ccccc2nn1
2.7	AttenGpKa training set	1	0	Nc1cccc2[nH+]nccc12,Nc1cccc2n[nH+]ccc12,[NH3+]c1cccc2nnccc12	Nc1cccc2nnccc12	mol4556	Nc1cccc2nnccc12
4.85	AttenGpKa training set	1	0	Nc1ccc2ccn[nH+]c2c1,Nc1ccc2cc[nH+]nc2c1,[NH3+]c1ccc2ccnnc2c1	Nc1ccc2ccnnc2c1	mol4558	Nc1ccc2ccnnc2c1
3.68	AttenGpKa training set	1	0	Nc1cccc2cc[nH+]nc12,[NH3+]c1cccc2ccnnc12,Nc1cccc2ccn[nH+]c12	Nc1cccc2ccnnc12	mol4559	Nc1cccc2ccnnc12
4.6	AttenGpKa training set	1	0	Nc1ccc2cnc[nH+]c2c1,Nc1ccc2c[nH+]cnc2c1,[NH3+]c1ccc2cncnc2c1	Nc1ccc2cncnc2c1	mol4604	Nc1ccc2cncnc2c1
3.57	AttenGpKa training set	1	0	Nc1cccc2nc[nH+]cc12,[NH3+]c1cccc2ncncc12,Nc1cccc2[nH+]cncc12	Nc1cccc2ncncc12	mol4602	Nc1cccc2ncncc12
3.64	AttenGpKa training set	1	0	Oc1cccc2nc[nH+]cc12,Oc1cccc2[nH+]cncc12,[O-]c1cccc2[nH+]c[nH+]cc12	Oc1cccc2ncncc12,[O-]c1cccc2nc[nH+]cc12,[O-]c1cccc2[nH+]cncc12	mol1428	Oc1cccc2ncncc12
7.39	AttenGpKa training set	0	-1	Oc1cccc2ncncc12,[O-]c1cccc2nc[nH+]cc12,[O-]c1cccc2[nH+]cncc12	[O-]c1cccc2ncncc12	mol1428	Oc1cccc2ncncc12
0.9	AttenGpKa training set	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
8.65	AttenGpKa training set	0	-1	Oc1cccc2nccnc12,[O-]c1cccc2[nH+]ccnc12,[O-]c1cccc2ncc[nH+]c12	[O-]c1cccc2nccnc12	mol1435	Oc1cccc2nccnc12
-1.37	AttenGpKa training set	1	0	Oc1c[nH+]c2ccccc2n1,Oc1cnc2ccccc2[nH+]1	[O-]c1c[nH+]c2ccccc2n1,Oc1cnc2ccccc2n1	mol1434	Oc1cnc2ccccc2n1
9.08	AttenGpKa training set	0	-1	[O-]c1c[nH+]c2ccccc2n1,Oc1cnc2ccccc2n1	[O-]c1cnc2ccccc2n1	mol1434	Oc1cnc2ccccc2n1
3.65	AttenGpKa training set	1	0	Oc1ccc2[nH+]nccc2c1,[O-]c1ccc2[nH+][nH+]ccc2c1,Oc1ccc2n[nH+]ccc2c1	[O-]c1ccc2[nH+]nccc2c1,Oc1ccc2nnccc2c1,[O-]c1ccc2n[nH+]ccc2c1	mol1415	Oc1ccc2nnccc2c1
7.52	AttenGpKa training set	0	-1	[O-]c1ccc2[nH+]nccc2c1,Oc1ccc2nnccc2c1,[O-]c1ccc2n[nH+]ccc2c1	[O-]c1ccc2nnccc2c1	mol1415	Oc1ccc2nnccc2c1
1.92	AttenGpKa training set	1	0	Oc1cccc2[nH+]nccc12,[O-]c1cccc2[nH+][nH+]ccc12,Oc1cccc2n[nH+]ccc12	Oc1cccc2nnccc12,[O-]c1cccc2n[nH+]ccc12,[O-]c1cccc2[nH+]nccc12	mol2476	Oc1cccc2nnccc12
7.4	AttenGpKa training set	0	-1	Oc1cccc2nnccc12,[O-]c1cccc2n[nH+]ccc12,[O-]c1cccc2[nH+]nccc12	[O-]c1cccc2nnccc12	mol2476	Oc1cccc2nnccc12
3.22	AttenGpKa training set	1	0	Oc1ccc2cnc[nH+]c2c1,Oc1ccc2c[nH+]cnc2c1,[O-]c1ccc2c[nH+]c[nH+]c2c1	[O-]c1ccc2cnc[nH+]c2c1,[O-]c1ccc2c[nH+]cnc2c1,Oc1ccc2cncnc2c1	mol2158	Oc1ccc2cncnc2c1
7.37	AttenGpKa training set	0	-1	[O-]c1ccc2cnc[nH+]c2c1,[O-]c1ccc2c[nH+]cnc2c1,Oc1ccc2cncnc2c1	[O-]c1ccc2cncnc2c1	mol2158	Oc1ccc2cncnc2c1
2.64	AttenGpKa training set	1	0	Oc1[nH+]ccc2cccnc12,Oc1nccc2ccc[nH+]c12	Oc1nccc2cccnc12,[O-]c1nccc2ccc[nH+]c12	mol1421	Oc1nccc2cccnc12
12.01	AttenGpKa training set	0	-1	Oc1nccc2cccnc12,[O-]c1nccc2ccc[nH+]c12	[O-]c1nccc2cccnc12	mol1421	Oc1nccc2cccnc12
9.84	AttenGpKa training set	0	-1	Oc1ncnc2ccccc12,[O-]c1nc[nH+]c2ccccc12	[O-]c1ncnc2ccccc12	mol1427	Oc1ncnc2ccccc12
2.11	AttenGpKa training set	1	0	Oc1[nH+]cnc2ccccc12,Oc1nc[nH+]c2ccccc12	Oc1ncnc2ccccc12,[O-]c1nc[nH+]c2ccccc12	mol1427	Oc1ncnc2ccccc12
2.12	AttenGpKa training set	1	0	Oc1[nH+]cnc2ccccc12,Oc1nc[nH+]c2ccccc12	Oc1ncnc2ccccc12,[O-]c1nc[nH+]c2ccccc12	mol1427	Oc1ncnc2ccccc12
9.81	AttenGpKa training set	0	-1	Oc1ncnc2ccccc12,[O-]c1nc[nH+]c2ccccc12	[O-]c1ncnc2ccccc12	mol1427	Oc1ncnc2ccccc12
0.21	AttenGpKa training set	1	0	Oc1cc2ccccc2n[nH+]1,Oc1cc2ccccc2[nH+]n1	Oc1cc2ccccc2nn1,[O-]c1cc2ccccc2[nH+]n1	mol1412	Oc1cc2ccccc2nn1
8.64	AttenGpKa training set	0	-1	Oc1cc2ccccc2nn1,[O-]c1cc2ccccc2[nH+]n1	[O-]c1cc2ccccc2nn1	mol1412	Oc1cc2ccccc2nn1
3.41	AttenGpKa training set	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
8.65	AttenGpKa training set	0	-1	[O-]c1cccc2cnc[nH+]c12,[O-]c1cccc2c[nH+]cnc12,Oc1cccc2cncnc12	[O-]c1cccc2cncnc12	mol1430	Oc1cccc2cncnc12
3.12	AttenGpKa training set	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
8.19	AttenGpKa training set	0	-1	[O-]c1ccc2[nH+]cncc2c1,[O-]c1ccc2nc[nH+]cc2c1,Oc1ccc2ncncc2c1	[O-]c1ccc2ncncc2c1	mol1429	Oc1ccc2ncncc2c1
1.3	AttenGpKa training set	1	0	Oc1ncc2ccccc2[nH+]1,Oc1nc2ccccc2c[nH+]1	Oc1ncc2ccccc2n1	mol1426	Oc1ncc2ccccc2n1
10.69	AttenGpKa training set	0	-1	Oc1ncc2ccccc2n1	[O-]c1ncc2ccccc2n1	mol1426	Oc1ncc2ccccc2n1
1.32	AttenGpKa training set	1	0	Oc1ncc2ccccc2[nH+]1,Oc1nc2ccccc2c[nH+]1	Oc1ncc2ccccc2n1	mol1426	Oc1ncc2ccccc2n1
-2.0	AttenGpKa training set	1	0	Oc1[nH+]ncc2ccccc12,Oc1n[nH+]cc2ccccc12	Oc1nncc2ccccc12,[O-]c1n[nH+]cc2ccccc12	mol2157	Oc1nncc2ccccc12
11.99	AttenGpKa training set	0	-1	Oc1nncc2ccccc12,[O-]c1n[nH+]cc2ccccc12	[O-]c1nncc2ccccc12	mol2157	Oc1nncc2ccccc12
2.74	AttenGpKa training set	1	0	Oc1cccc2cc[nH+]nc12,[O-]c1cccc2cc[nH+][nH+]c12,Oc1cccc2ccn[nH+]c12	[O-]c1cccc2ccn[nH+]c12,Oc1cccc2ccnnc12,[O-]c1cccc2cc[nH+]nc12	mol1417	Oc1cccc2ccnnc12
8.2	AttenGpKa training set	0	-1	[O-]c1cccc2ccn[nH+]c12,Oc1cccc2ccnnc12,[O-]c1cccc2cc[nH+]nc12	[O-]c1cccc2ccnnc12	mol1417	Oc1cccc2ccnnc12
3.31	AttenGpKa training set	1	0	[O-]c1ccc2cc[nH+][nH+]c2c1,Oc1ccc2cc[nH+]nc2c1,Oc1ccc2ccn[nH+]c2c1	Oc1ccc2ccnnc2c1,[O-]c1ccc2ccn[nH+]c2c1,[O-]c1ccc2cc[nH+]nc2c1	mol1416	Oc1ccc2ccnnc2c1
7.56	AttenGpKa training set	0	-1	Oc1ccc2ccnnc2c1,[O-]c1ccc2ccn[nH+]c2c1,[O-]c1ccc2cc[nH+]nc2c1	[O-]c1ccc2ccnnc2c1	mol1416	Oc1ccc2ccnnc2c1
-0.35	AttenGpKa training set	1	0	[O-]c1c[nH+][nH+]c2ccccc12,Oc1cn[nH+]c2ccccc12,Oc1c[nH+]nc2ccccc12	Oc1cnnc2ccccc12,[O-]c1cn[nH+]c2ccccc12,[O-]c1c[nH+]nc2ccccc12	mol1413	Oc1cnnc2ccccc12
9.27	AttenGpKa training set	0	-1	Oc1cnnc2ccccc12,[O-]c1cn[nH+]c2ccccc12,[O-]c1c[nH+]nc2ccccc12	[O-]c1cnnc2ccccc12	mol1413	Oc1cnnc2ccccc12
4.08	AttenGpKa training set	1	0	[O-]c1c[nH+]cc2ccc[nH+]c12,Oc1c[nH+]cc2cccnc12,Oc1cncc2ccc[nH+]c12	[O-]c1cncc2ccc[nH+]c12,[O-]c1c[nH+]cc2cccnc12,Oc1cncc2cccnc12	mol1420	Oc1cncc2cccnc12
8.33	AttenGpKa training set	0	-1	[O-]c1cncc2ccc[nH+]c12,[O-]c1c[nH+]cc2cccnc12,Oc1cncc2cccnc12	[O-]c1cncc2cccnc12	mol1420	Oc1cncc2cccnc12
2.85	AttenGpKa training set	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
10.01	AttenGpKa training set	0	-1	Oc1ccnc2cccnc12,[O-]c1ccnc2ccc[nH+]c12,[O-]c1cc[nH+]c2cccnc12	[O-]c1ccnc2cccnc12	mol2477	Oc1ccnc2cccnc12
1.4	AttenGpKa training set	1	0	[O-]c1ccc2[nH+]cc[nH+]c2c1,Oc1ccc2ncc[nH+]c2c1,Oc1ccc2[nH+]ccnc2c1	Oc1ccc2nccnc2c1,[O-]c1ccc2ncc[nH+]c2c1,[O-]c1ccc2[nH+]ccnc2c1	mol2480	Oc1ccc2nccnc2c1
7.92	AttenGpKa training set	0	-1	Oc1ccc2nccnc2c1,[O-]c1ccc2ncc[nH+]c2c1,[O-]c1ccc2[nH+]ccnc2c1	[O-]c1ccc2nccnc2c1	mol2480	Oc1ccc2nccnc2c1
2.94	AttenGpKa training set	1	0	Cc1nc[nH+]c2nccnc12,Cc1[nH+]cnc2nccnc12,Cc1ncnc2[nH+]ccnc12,Cc1ncnc2ncc[nH+]c12	Cc1ncnc2nccnc12	mol4828	Cc1ncnc2nccnc12
3.89	AttenGpKa training set	1	0	Cc1cnc2ncncc2[nH+]1,Cc1cnc2[nH+]cncc2n1,Cc1cnc2nc[nH+]cc2n1,Cc1c[nH+]c2ncncc2n1	Cc1cnc2ncncc2n1	mol8209	Cc1cnc2ncncc2n1
9.43	AttenGpKa training set	1	0	CN1C=[NH+]Cc2ccccc21	CN1C=NCc2ccccc21	mol4620	CN1C=NCc2ccccc21
9.19	AttenGpKa training set	0	-1	C[C@@H]1NC=Nc2ccccc21	C[C@@H]1[N-]C=Nc2ccccc21	mol4623	CC1NC=Nc2ccccc21
9.23	AttenGpKa training set	1	0	CN1C=[NH+]c2ccccc2C1	CN1C=Nc2ccccc2C1	mol4622	CN1C=Nc2ccccc2C1
10.16	AttenGpKa training set	1	0	CC1=[NH+]c2ccccc2CN1	CC1=Nc2ccccc2CN1	mol4621	CC1=Nc2ccccc2CN1
2.0	AttenGpKa training set	1	0	[O-]c1nc[nH+]c2ccc[nH+]c12,Oc1nc[nH+]c2cccnc12,Oc1ncnc2ccc[nH+]c12,Oc1[nH+]cnc2cccnc12	[O-]c1nc[nH+]c2cccnc12,[O-]c1ncnc2ccc[nH+]c12,Oc1ncnc2cccnc12	mol4688	Oc1ncnc2cccnc12
8.95	AttenGpKa training set	0	-1	[O-]c1nc[nH+]c2cccnc12,[O-]c1ncnc2ccc[nH+]c12,Oc1ncnc2cccnc12	[O-]c1ncnc2cccnc12	mol4688	Oc1ncnc2cccnc12
0.6	AttenGpKa training set	1	0	[O-]c1cc[nH+]c2ncc[nH+]c12,Oc1ccnc2ncc[nH+]c12,Oc1ccnc2[nH+]ccnc12,[O-]c1cc[nH+]c2[nH+]ccnc12,[O-]c1ccnc2[nH+]cc[nH+]c12,Oc1cc[nH+]c2nccnc12	[O-]c1ccnc2ncc[nH+]c12,[O-]c1ccnc2[nH+]ccnc12,Oc1ccnc2nccnc12,[O-]c1cc[nH+]c2nccnc12	mol4693	Oc1ccnc2nccnc12
8.76	AttenGpKa training set	0	-1	[O-]c1ccnc2ncc[nH+]c12,[O-]c1ccnc2[nH+]ccnc12,Oc1ccnc2nccnc12,[O-]c1cc[nH+]c2nccnc12	[O-]c1ccnc2nccnc12	mol4693	Oc1ccnc2nccnc12
-0.78	AttenGpKa training set	2	1	Oc1nccc2[nH+]cc[nH+]c12,Oc1[nH+]ccc2ncc[nH+]c12,Oc1[nH+]ccc2[nH+]ccnc12	Oc1nccc2[nH+]ccnc12,[O-]c1nccc2[nH+]cc[nH+]c12,Oc1[nH+]ccc2nccnc12,Oc1nccc2ncc[nH+]c12	mol4699	Oc1nccc2nccnc12
11.05	AttenGpKa training set	0	-1	[O-]c1nccc2ncc[nH+]c12,[O-]c1nccc2[nH+]ccnc12,Oc1nccc2nccnc12	[O-]c1nccc2nccnc12	mol4699	Oc1nccc2nccnc12
9.1	AttenGpKa training set	0	-1	Oc1ncc2cccnc2n1,[O-]c1ncc2ccc[nH+]c2n1	[O-]c1ncc2cccnc2n1	mol1438	Oc1ncc2cccnc2n1
4.29	AttenGpKa training set	1	0	Nc1ncc2nccnc2[nH+]1,[NH3+]c1ncc2nccnc2n1,Nc1nc2nccnc2c[nH+]1,Nc1ncc2[nH+]ccnc2n1,Nc1ncc2ncc[nH+]c2n1	Nc1ncc2nccnc2n1	mol1848	Nc1ncc2nccnc2n1
4.15	AttenGpKa training set	1	0	Nc1cnc2[nH+]cncc2n1,Nc1cnc2ncncc2[nH+]1,[NH3+]c1cnc2ncncc2n1,Nc1c[nH+]c2ncncc2n1,Nc1cnc2nc[nH+]cc2n1	Nc1cnc2ncncc2n1	mol4708	Nc1cnc2ncncc2n1
3.56	AttenGpKa training set	1	0	Nc1nc[nH+]c2nccnc12,Nc1ncnc2[nH+]ccnc12,Nc1ncnc2ncc[nH+]c12,Nc1[nH+]cnc2nccnc12,[NH3+]c1ncnc2nccnc12	Nc1ncnc2nccnc12	mol4707	Nc1ncnc2nccnc12
7.89	AttenGpKa training set	0	-1	Oc1ncnc2nccnc12,[O-]c1ncnc2[nH+]ccnc12,[O-]c1ncnc2ncc[nH+]c12,[O-]c1nc[nH+]c2nccnc12	[O-]c1ncnc2nccnc12	mol4812	Oc1ncnc2nccnc12
-0.17	AttenGpKa training set	1	0	[O-]c1ncnc2[nH+]cc[nH+]c12,[O-]c1nc[nH+]c2ncc[nH+]c12,Oc1ncnc2ncc[nH+]c12,[O-]c1nc[nH+]c2[nH+]ccnc12,Oc1nc[nH+]c2nccnc12,Oc1ncnc2[nH+]ccnc12,Oc1[nH+]cnc2nccnc12	Oc1ncnc2nccnc12,[O-]c1ncnc2[nH+]ccnc12,[O-]c1ncnc2ncc[nH+]c12,[O-]c1nc[nH+]c2nccnc12	mol4812	Oc1ncnc2nccnc12
7.7	AttenGpKa training set	0	-1	Oc1ncc2nccnc2n1,[O-]c1ncc2ncc[nH+]c2n1,[O-]c1ncc2[nH+]ccnc2n1	[O-]c1ncc2nccnc2n1	mol4811	Oc1ncc2nccnc2n1
6.43	AttenGpKa training set	0	-1	Oc1cnc2cncnc2n1,[O-]c1cnc2c[nH+]cnc2n1,[O-]c1cnc2cnc[nH+]c2n1,[O-]c1c[nH+]c2cncnc2n1	[O-]c1cnc2cncnc2n1	mol4815	Oc1cnc2cncnc2n1
-2.0	AttenGpKa training set	1	0	[O-]c1cnc2c[nH+]c[nH+]c2n1,Oc1cnc2c[nH+]cnc2n1,Oc1cnc2cncnc2[nH+]1,Oc1cnc2cnc[nH+]c2n1,[O-]c1c[nH+]c2cnc[nH+]c2n1,Oc1c[nH+]c2cncnc2n1,[O-]c1c[nH+]c2c[nH+]cnc2n1	Oc1cnc2cncnc2n1,[O-]c1cnc2c[nH+]cnc2n1,[O-]c1cnc2cnc[nH+]c2n1,[O-]c1c[nH+]c2cncnc2n1	mol4815	Oc1cnc2cncnc2n1
1.2	AttenGpKa training set	1	0	[O-]c1cnc2c[nH+]c[nH+]c2n1,Oc1cnc2c[nH+]cnc2n1,Oc1cnc2cncnc2[nH+]1,Oc1cnc2cnc[nH+]c2n1,[O-]c1c[nH+]c2cnc[nH+]c2n1,Oc1c[nH+]c2cncnc2n1,[O-]c1c[nH+]c2c[nH+]cnc2n1	Oc1cnc2cncnc2n1,[O-]c1cnc2c[nH+]cnc2n1,[O-]c1cnc2cnc[nH+]c2n1,[O-]c1c[nH+]c2cncnc2n1	mol4815	Oc1cnc2cncnc2n1
3.42	AttenGpKa training set	1	0	Fc1ccc2nc[nH+]cc2c1,Fc1ccc2[nH+]cncc2c1	Fc1ccc2ncncc2c1	mol7908	Fc1ccc2ncncc2c1
3.85	AttenGpKa training set	1	0	Fc1cccc2nc[nH+]cc12,Fc1cccc2[nH+]cncc12	Fc1cccc2ncncc12	mol7907	Fc1cccc2ncncc12
3.1	AttenGpKa training set	1	0	Fc1ccc2cnc[nH+]c2c1,Fc1ccc2c[nH+]cnc2c1	Fc1ccc2cncnc2c1	mol7909	Fc1ccc2cncnc2c1
7.26	AttenGpKa training set	1	0	CC1=[NH+]c2nccnc2CN1,CC1=Nc2[nH+]ccnc2CN1,CC1=Nc2ncc[nH+]c2CN1	CC1=Nc2nccnc2CN1	mol8158	CC1=Nc2nccnc2CN1
6.66	AttenGpKa training set	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
6.56	AttenGpKa training set	1	0	O[C@H]1NC=[NH+]c2ncccc21,O[C@H]1NC=Nc2[nH+]cccc21	O[C@H]1NC=Nc2ncccc21	mol8019	OC1NC=Nc2ncccc21
6.46	AttenGpKa training set	1	0	O[C@@H]1NC=[NH+]c2cccnc21,O[C@@H]1NC=Nc2ccc[nH+]c21	O[C@@H]1NC=Nc2cccnc21	mol8013	OC1NC=Nc2cccnc21
6.35	AttenGpKa training set	1	0	O[C@@H]1NC=[NH+]c2cnccc21,O[C@@H]1NC=Nc2c[nH+]ccc21	O[C@@H]1NC=Nc2cnccc21	mol8015	OC1NC=Nc2cnccc21
7.73	AttenGpKa training set	1	0	NC1=[NH+]c2nccnc2CN1,NC1=Nc2ncc[nH+]c2CN1,NC1=Nc2[nH+]ccnc2CN1	NC1=Nc2nccnc2CN1	mol8045	NC1=Nc2nccnc2CN1
12.0	AttenGpKa training set	0	-1	Oc1ncc2c(n1)NCC=N2,[O-]c1ncc2c(n1)[NH2+]CC=N2,[O-]c1ncc2c(n1)NCC=[NH+]2	[O-]c1ncc2c(n1)NCC=N2	mol4764	Oc1ncc2c(n1)NCC=N2
3.5	AttenGpKa training set	1	0	Oc1ncc2c(n1)NCC=[NH+]2,[O-]c1ncc2c(n1)[NH2+]CC=[NH+]2,Oc1ncc2c(n1)[NH2+]CC=N2,Oc1ncc2c([nH+]1)NCC=N2,Oc1nc2c(c[nH+]1)N=CCN2	Oc1ncc2c(n1)NCC=N2,[O-]c1ncc2c(n1)[NH2+]CC=N2,[O-]c1ncc2c(n1)NCC=[NH+]2	mol4764	Oc1ncc2c(n1)NCC=N2
3.36	AttenGpKa training set	1	0	OC1=Nc2ncncc2[NH2+]C1,[O-]C1=Nc2nc[nH+]cc2[NH2+]C1,[O-]C1=Nc2[nH+]cncc2[NH2+]C1,OC1=Nc2nc[nH+]cc2NC1,OC1=Nc2[nH+]cncc2NC1,[O-]C1=Nc2[nH+]c[nH+]cc2NC1,OC1=[NH+]c2ncncc2NC1	[O-]C1=Nc2nc[nH+]cc2NC1,OC1=Nc2ncncc2NC1,[O-]C1=Nc2ncncc2[NH2+]C1,[O-]C1=Nc2[nH+]cncc2NC1	mol4763	OC1=Nc2ncncc2NC1
9.94	AttenGpKa training set	0	-1	[O-]C1=Nc2nc[nH+]cc2NC1,OC1=Nc2ncncc2NC1,[O-]C1=Nc2ncncc2[NH2+]C1,[O-]C1=Nc2[nH+]cncc2NC1	[O-]C1=Nc2ncncc2NC1	mol4763	OC1=Nc2ncncc2NC1
11.705	AttenGpKa training set	-1	-2	O[C-]1NC=Nc2nccnc21,[O-][C@@H]1NC=Nc2nccnc21,O[C@@H]1[N-]C=Nc2nccnc21	[O-][C@@H]1[N-]C=Nc2nccnc21,O[C-]1[N-]C=Nc2nccnc21,[O-][C-]1NC=Nc2nccnc21	mol4761	OC1NC=Nc2nccnc21
4.79	AttenGpKa training set	1	0	O[C@@H]1NC=[NH+]c2nccnc21,O[C@@H]1NC=Nc2ncc[nH+]c21,O[C@@H]1NC=Nc2[nH+]ccnc21	O[C@@H]1NC=Nc2nccnc21	mol4761	OC1NC=Nc2nccnc21
12.13	AttenGpKa training set	0	-1	[O-]c1ncnc2c1N=CC[NH2+]2,[O-]c1nc[nH+]c2c1N=CCN2,[O-]c1ncnc2c1[NH+]=CCN2,Oc1ncnc2c1N=CCN2	[O-]c1ncnc2c1N=CCN2	mol4765	Oc1ncnc2c1N=CCN2
0.32	AttenGpKa training set	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
2.94	AttenGpKa training set	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
10.29	AttenGpKa training set	-1	-2	[O-]c1ncnc2c1NCC=N2	""	mol4762	Oc1ncnc2c1NCC=N2
4.78	AttenGpKa training set	1	0	OC1=Nc2cnc[nH+]c2NC1,OC1=[NH+]c2cncnc2NC1,OC1=Nc2c[nH+]cnc2NC1,OC1=Nc2cncnc2[NH2+]C1,[O-]C1=Nc2c[nH+]c[nH+]c2NC1,[O-]C1=Nc2cnc[nH+]c2[NH2+]C1,[O-]C1=Nc2c[nH+]cnc2[NH2+]C1	OC1=Nc2cncnc2NC1,[O-]C1=Nc2c[nH+]cnc2NC1,[O-]C1=Nc2cnc[nH+]c2NC1,[O-]C1=Nc2cncnc2[NH2+]C1	mol4766	OC1=Nc2cncnc2NC1
10.55	AttenGpKa training set	0	-1	OC1=Nc2cncnc2NC1,[O-]C1=Nc2c[nH+]cnc2NC1,[O-]C1=Nc2cnc[nH+]c2NC1,[O-]C1=Nc2cncnc2[NH2+]C1	[O-]C1=Nc2cncnc2NC1	mol4766	OC1=Nc2cncnc2NC1
12.6	AttenGpKa training set	0	-1	[O-]C1=Nc2ncc[nH+]c2CN1,OC1=Nc2nccnc2CN1,[O-]C1=Nc2[nH+]ccnc2CN1	[O-]C1=Nc2nccnc2CN1	mol4760	OC1=Nc2nccnc2CN1
0.0	AttenGpKa training set	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
6.18	AttenGpKa training set	2	1	NC1=N[C@H]2[NH2+]C=C[C@@H]2C(N)=[NH+]1,NC1=[NH+][C@H]2NC=C[C@@H]2C(N)=[NH+]1,NC1=NC(N)=[NH+][C@H]2[NH2+]C=C[C@H]12	NC1=N[C@H]2[NH2+]C=C[C@@H]2C(N)=N1,NC1=N[C@H]2NC=C[C@@H]2C(N)=[NH+]1,NC1=NC(N)=[NH+][C@H]2NC=C[C@H]12	mol26186	NC1=NC2NC=CC2C(N)=N1
12.5	AttenGpKa training set	0	-1	[O-]c1ncc2c(n1)[NH2+]CCN2,Oc1ncc2c(n1)NCCN2,[O-]c1ncc2c(n1)NCC[NH2+]2	[O-]c1ncc2c(n1)NCCN2	mol4838	Oc1ncc2c(n1)NCCN2
4.35	AttenGpKa training set	1	0	Oc1ncc2c([nH+]1)NCCN2,Oc1ncc2c(n1)NCC[NH2+]2,Oc1nc2c(c[nH+]1)NCCN2,[O-]c1ncc2c(n1)[NH2+]CC[NH2+]2,Oc1ncc2c(n1)[NH2+]CCN2	[O-]c1ncc2c(n1)[NH2+]CCN2,Oc1ncc2c(n1)NCCN2,[O-]c1ncc2c(n1)NCC[NH2+]2	mol4838	Oc1ncc2c(n1)NCCN2
10.13	AttenGpKa training set	0	-1	[O-]c1ncnc2c1[NH2+]CCN2,Oc1ncnc2c1NCCN2,[O-]c1ncnc2c1NCC[NH2+]2,[O-]c1nc[nH+]c2c1NCCN2	[O-]c1ncnc2c1NCCN2	mol4839	Oc1ncnc2c1NCCN2
3.86	AttenGpKa training set	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
5.58	AttenGpKa training set	2	1	NC1=N[C@@H]2[NH2+]N=C[C@@H]2C(N)=[NH+]1,NC1=[NH+][C@@H]2NN=C[C@@H]2C(N)=[NH+]1,NC1=NC(N)=[NH+][C@@H]2N[NH+]=C[C@H]12,NC1=NC(N)=[NH+][C@@H]2[NH2+]N=C[C@H]12,NC1=N[C@@H]2N[NH+]=C[C@@H]2C(N)=[NH+]1,NC1=N[C@@H]2[NH2+][NH+]=C[C@@H]2C(N)=N1	NC1=N[C@@H]2[NH2+]N=C[C@@H]2C(N)=N1,NC1=N[C@@H]2NN=C[C@@H]2C(N)=[NH+]1,NC1=NC(N)=[NH+][C@@H]2NN=C[C@H]12,NC1=N[C@@H]2N[NH+]=C[C@@H]2C(N)=N1	mol26187	NC1=NC2NN=CC2C(N)=N1
5.09	AttenGpKa training set	3	2	NC1=[NH+][C@@H]2NC=[NH+][C@@H]2C(N)=[NH+]1	NC1=N[C@@H]2NC=[NH+][C@@H]2C(N)=[NH+]1,NC1=[NH+][C@@H]2NC=N[C@@H]2C(N)=[NH+]1,NC1=NC(N)=[NH+][C@@H]2NC=[NH+][C@H]12	mol26188	NC1=NC2NC=NC2C(N)=N1
10.77	AttenGpKa training set	0	-1	NC1=N[C@@H]2NC=N[C@@H]2C(N)=N1	[NH-]C1=N[C@@H]2NC=N[C@@H]2C(N)=N1,[NH-]C1=NC(N)=N[C@@H]2NC=N[C@H]12,NC1=N[C@@H]2[N-]C=N[C@@H]2C(N)=N1	mol26188	NC1=NC2NC=NC2C(N)=N1
3.68	AttenGpKa training set	2	1	NC1=N[C@H]2NN=[NH+][C@H]2C(N)=[NH+]1,NC1=[NH+][C@H]2NN=N[C@H]2C(N)=[NH+]1,NC1=N[C@H]2N[NH+]=[NH+][C@H]2C(N)=N1,NC1=N[C@H]2N[NH+]=N[C@H]2C(N)=[NH+]1,NC1=NC(N)=[NH+][C@H]2[NH2+]N=N[C@@H]12,NC1=N[C@H]2[NH2+]N=[NH+][C@H]2C(N)=N1,NC1=N[C@H]2[NH2+]N=N[C@H]2C(N)=[NH+]1,NC1=NC(N)=[NH+][C@H]2N[NH+]=N[C@@H]12,NC1=N[C@H]2[NH2+][NH+]=N[C@H]2C(N)=N1,NC1=NC(N)=[NH+][C@H]2NN=[NH+][C@@H]12	NC1=N[C@H]2[NH2+]N=N[C@H]2C(N)=N1,NC1=N[C@H]2NN=N[C@H]2C(N)=[NH+]1,NC1=N[C@H]2NN=[NH+][C@H]2C(N)=N1,NC1=NC(N)=[NH+][C@H]2NN=N[C@@H]12	mol26189	NC1=NC2NN=NC2C(N)=N1
7.58	AttenGpKa training set	1	0	NC1=N[C@H]2[NH2+]N=N[C@H]2C(N)=N1,NC1=N[C@H]2NN=N[C@H]2C(N)=[NH+]1,NC1=N[C@H]2NN=[NH+][C@H]2C(N)=N1,NC1=NC(N)=[NH+][C@H]2NN=N[C@@H]12	NC1=N[C@H]2NN=N[C@H]2C(N)=N1	mol26189	NC1=NC2NN=NC2C(N)=N1
3.6	AttenGpKa training set	1	0	Cc1nc(C)c2ccccc2[nH+]1,Cc1nc2ccccc2c(C)[nH+]1	Cc1nc(C)c2ccccc2n1	mol4630	Cc1nc(C)c2ccccc2n1
3.07	AttenGpKa training set	1	0	CCc1nc[nH+]c2ccccc12,CCc1[nH+]cnc2ccccc12	CCc1ncnc2ccccc12	mol7902	CCc1ncnc2ccccc12
4.51	AttenGpKa training set	1	0	CCc1ncc2ccccc2[nH+]1,CCc1nc2ccccc2c[nH+]1	CCc1ncc2ccccc2n1	mol7901	CCc1ncc2ccccc2n1
4.41	AttenGpKa training set	1	0	Cc1ccc2[nH+]c(C)ncc2c1,Cc1ccc2nc(C)[nH+]cc2c1	Cc1ccc2nc(C)ncc2c1	mol7897	Cc1ccc2nc(C)ncc2c1
4.16	AttenGpKa training set	1	0	Cc1cccc2nc[nH+]c(C)c12,Cc1cccc2[nH+]cnc(C)c12	Cc1cccc2ncnc(C)c12	mol7898	Cc1cccc2ncnc(C)c12
2.89	AttenGpKa training set	1	0	COc1ccc2cnc[nH+]c2c1,COc1ccc2c[nH+]cnc2c1	COc1ccc2cncnc2c1	mol4637	COc1ccc2cncnc2c1
3.51	AttenGpKa training set	1	0	COc1cccc2cnc[nH+]c12,COc1cccc2c[nH+]cnc12	COc1cccc2cncnc12	mol4638	COc1cccc2cncnc12
2.9	AttenGpKa training set	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
8.75	AttenGpKa training set	0	-1	Cc1nc[nH+]c2c([O-])cccc12,Cc1ncnc2c(O)cccc12,Cc1[nH+]cnc2c([O-])cccc12	Cc1ncnc2c([O-])cccc12	mol1432	Cc1ncnc2c(O)cccc12
3.18	AttenGpKa training set	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
8.34	AttenGpKa training set	0	-1	Cc1c[nH+]nc2c([O-])cccc12,Cc1cnnc2c(O)cccc12,Cc1cn[nH+]c2c([O-])cccc12	Cc1cnnc2c([O-])cccc12	mol1418	Cc1cnnc2c(O)cccc12
3.21	AttenGpKa training set	1	0	COc1c[nH+]nc2ccccc12,COc1cn[nH+]c2ccccc12	COc1cnnc2ccccc12	mol4565	COc1cnnc2ccccc12
10.51	AttenGpKa training set	0	-1	Cc1nc2ccccc2c(=O)[nH]1	Cc1nc2ccccc2c(=O)[n-]1	mol26190	Cc1nc2ccccc2c(=O)[nH]1
3.15	AttenGpKa training set	1	0	Cc1nc2ccccc2c(=[OH+])[nH]1,Cc1[nH]c(=O)c2ccccc2[nH+]1	Cc1nc2ccccc2c(=O)[nH]1	mol26190	Cc1nc2ccccc2c(=O)[nH]1
3.77	AttenGpKa training set	1	0	COc1n[nH+]cc2ccccc12,COc1[nH+]ncc2ccccc12	COc1nncc2ccccc12	mol4594	COc1nncc2ccccc12
0.28	AttenGpKa training set	1	0	COc1c[nH+]c2ccccc2n1,COc1cnc2ccccc2[nH+]1	COc1cnc2ccccc2n1	mol4675	COc1cnc2ccccc2n1
3.13	AttenGpKa training set	1	0	COc1nc[nH+]c2ccccc12,COc1[nH+]cnc2ccccc12	COc1ncnc2ccccc12	mol4634	COc1ncnc2ccccc12
1.31	AttenGpKa training set	1	0	COc1nc2ccccc2c[nH+]1,COc1ncc2ccccc2[nH+]1	COc1ncc2ccccc2n1	mol4633	COc1ncc2ccccc2n1
3.41	AttenGpKa training set	1	0	COc1cccc2nc[nH+]cc12,COc1cccc2[nH+]cncc12	COc1cccc2ncncc12	mol4635	COc1cccc2ncncc12
2.85	AttenGpKa training set	1	0	COc1ccc2nc[nH+]cc2c1,COc1ccc2[nH+]cncc2c1	COc1ccc2ncncc2c1	mol4636	COc1ccc2ncncc2c1
4.7	AttenGpKa training set	1	0	Nc1nc2ccccc2nc1[NH3+],Nc1nc2ccccc2[nH+]c1N	Nc1nc2ccccc2nc1N	mol4668	Nc1nc2ccccc2nc1N
7.96	AttenGpKa training set	1	0	Nc1nc([NH3+])nc2ccccc12,Nc1nc([NH3+])c2ccccc2n1,Nc1nc(N)c2ccccc2[nH+]1,Nc1nc2ccccc2c(N)[nH+]1	Nc1nc(N)c2ccccc2n1	mol7866	Nc1nc(N)c2ccccc2n1
9.21	AttenGpKa training set	1	0	CC[C@@H]1NC=[NH+]c2ccccc21	CC[C@@H]1NC=Nc2ccccc21	mol7903	CCC1NC=Nc2ccccc21
2.56	AttenGpKa training set	1	0	C[NH2+]c1cnc2cncnc2n1,CNc1cnc2c[nH+]cnc2n1,CNc1cnc2cnc[nH+]c2n1,CNc1c[nH+]c2cncnc2n1,CNc1cnc2cncnc2[nH+]1	CNc1cnc2cncnc2n1	mol8210	CNc1cnc2cncnc2n1
6.62	AttenGpKa training set	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
3.76	AttenGpKa training set	1	0	Cc1cnc2c[nH+]c(N)nc2n1,Cc1cnc2cnc(N)[nH+]c2n1,Cc1cnc2cnc(N)nc2[nH+]1,Cc1c[nH+]c2cnc(N)nc2n1,Cc1cnc2cnc([NH3+])nc2n1	Cc1cnc2cnc(N)nc2n1	mol4739	Cc1cnc2cnc(N)nc2n1
4.3	AttenGpKa training set	1	0	Cc1nc2nccnc2c(N)[nH+]1,Cc1nc(N)c2ncc[nH+]c2n1,Cc1nc(N)c2[nH+]ccnc2n1,Cc1nc([NH3+])c2nccnc2n1,Cc1nc(N)c2nccnc2[nH+]1	Cc1nc(N)c2nccnc2n1	mol4740	Cc1nc(N)c2nccnc2n1
6.82	AttenGpKa training set	1	0	Cn1c[nH+]c2nc(=N)cnc-2c1,Cn1cnc2nc(=N)c[nH+]c-2c1,Cn1cnc2[nH+]c(=N)cnc-2c1,Cn1cnc2nc(=[NH2+])cnc-2c1	Cn1cnc2nc(=N)cnc-2c1	mol8157	Cn1cnc2nc(=N)cnc-2c1
3.62	AttenGpKa training set	1	0	CNc1nc2nccnc2c[nH+]1,CNc1ncc2[nH+]ccnc2n1,C[NH2+]c1ncc2nccnc2n1,CNc1ncc2nccnc2[nH+]1,CNc1ncc2ncc[nH+]c2n1	CNc1ncc2nccnc2n1	mol4830	CNc1ncc2nccnc2n1
2.82	AttenGpKa training set	1	0	Cc1nc(N)nc2[nH+]ccnc12,Cc1[nH+]c(N)nc2nccnc12,Cc1nc(N)[nH+]c2nccnc12,Cc1nc(N)nc2ncc[nH+]c12,Cc1nc([NH3+])nc2nccnc12	Cc1nc(N)nc2nccnc12	mol4737	Cc1nc(N)nc2nccnc12
8.33	AttenGpKa training set	1	0	Cn1cncc2ncc(=[NH2+])nc1-2,Cn1c[nH+]cc2ncc(=N)nc1-2,Cn1cncc2[nH+]cc(=N)nc1-2,Cn1cncc2ncc(=N)[nH+]c1-2	Cn1cncc2ncc(=N)nc1-2	mol8156	Cn1cncc2ncc(=N)nc1-2
3.7	AttenGpKa training set	1	0	C[NH2+]c1ncnc2nccnc12,CNc1ncnc2[nH+]ccnc12,CNc1nc[nH+]c2nccnc12,CNc1[nH+]cnc2nccnc12,CNc1ncnc2ncc[nH+]c12	CNc1ncnc2nccnc12	mol4831	CNc1ncnc2nccnc12
4.05	AttenGpKa training set	1	0	Cc1c[nH+]c2nc(N)ncc2n1,Cc1cnc2[nH+]c(N)ncc2n1,Cc1cnc2nc(N)[nH+]cc2n1,Cc1cnc2nc([NH3+])ncc2n1,Cc1cnc2nc(N)ncc2[nH+]1	Cc1cnc2nc(N)ncc2n1	mol4738	Cc1cnc2nc(N)ncc2n1
3.19	AttenGpKa training set	1	0	C[n+]1cnc(O)c2ccccc21	C[n+]1cnc([O-])c2ccccc21,[CH2-][n+]1cnc(O)c2ccccc21	mol26191	C[n+]1cnc(O)c2ccccc21
0.91	AttenGpKa training set	1	0	C[n+]1ncc(O)c2ccccc21,C[n+]1[nH+]cc([O-])c2ccccc21	[CH2-][n+]1ncc(O)c2ccccc21,C[n+]1ncc([O-])c2ccccc21	mol26192	C[n+]1ncc(O)c2ccccc21
-4.3	AttenGpKa training set	2	1	C[n+]1ncc2ccccc2c1[OH2+],C[n+]1[nH+]cc2ccccc2c1O	C[n+]1[nH+]cc2ccccc2c1[O-],C[n+]1ncc2ccccc2c1O	mol26193	C[n+]1ncc2ccccc2c1O
4.34	AttenGpKa training set	1	0	C[n+]1cc(O)c2ncccc2c1,C[n+]1cc([O-])c2[nH+]cccc2c1	[CH2-][n+]1cc(O)c2ncccc2c1,C[n+]1cc([O-])c2ncccc2c1	mol26194	C[n+]1cc(O)c2ncccc2c1
5.74	AttenGpKa training set	1	0	C[n+]1ccnc2c(O)cccc21,C[n+]1cc[nH+]c2c([O-])cccc21	[CH2-][n+]1ccnc2c(O)cccc21,C[n+]1ccnc2c([O-])cccc21	mol26195	C[n+]1ccnc2c(O)cccc21
2.18	AttenGpKa training set	1	0	C[n+]1c[nH+]c2ccccc2c1[O-],C[n+]1cnc2ccccc2c1O	[CH2-][n+]1cnc2ccccc2c1O,C[n+]1cnc2ccccc2c1[O-]	mol26196	C[n+]1cnc2ccccc2c1O
7.26	AttenGpKa training set	1	0	C[n+]1c[nH+]c2c([O-])cccc2c1,C[n+]1cnc2c(O)cccc2c1	C[n+]1cnc2c([O-])cccc2c1,[CH2-][n+]1cnc2c(O)cccc2c1	mol26197	C[n+]1cnc2c(O)cccc2c1
1.51	AttenGpKa training set	1	0	Sc1[nH+]cnc2ccccc12,Sc1nc[nH+]c2ccccc12	[S-]c1nc[nH+]c2ccccc12,Sc1ncnc2ccccc12	mol4632	Sc1ncnc2ccccc12
8.47	AttenGpKa training set	0	-1	[S-]c1nc[nH+]c2ccccc12,Sc1ncnc2ccccc12	[S-]c1ncnc2ccccc12	mol4632	Sc1ncnc2ccccc12
-1.83	AttenGpKa training set	1	0	Sc1c[nH+]nc2ccccc12,Sc1cn[nH+]c2ccccc12,[S-]c1c[nH+][nH+]c2ccccc12	[S-]c1cn[nH+]c2ccccc12,Sc1cnnc2ccccc12,[S-]c1c[nH+]nc2ccccc12	mol4564	Sc1cnnc2ccccc12
7.09	AttenGpKa training set	0	-1	[S-]c1cn[nH+]c2ccccc12,Sc1cnnc2ccccc12,[S-]c1c[nH+]nc2ccccc12	[S-]c1cnnc2ccccc12	mol4564	Sc1cnnc2ccccc12
0.26	AttenGpKa training set	1	0	Sc1nc2ccccc2c[nH+]1,Sc1ncc2ccccc2[nH+]1	Sc1ncc2ccccc2n1	mol4631	Sc1ncc2ccccc2n1
8.14	AttenGpKa training set	0	-1	Sc1ncc2ccccc2n1	[S-]c1ncc2ccccc2n1	mol4631	Sc1ncc2ccccc2n1
-1.24	AttenGpKa training set	1	0	Sc1c[nH+]c2ccccc2n1,Sc1cnc2ccccc2[nH+]1	[S-]c1c[nH+]c2ccccc2n1,Sc1cnc2ccccc2n1	mol4674	Sc1cnc2ccccc2n1
7.16	AttenGpKa training set	0	-1	[S-]c1c[nH+]c2ccccc2n1,Sc1cnc2ccccc2n1	[S-]c1cnc2ccccc2n1	mol4674	Sc1cnc2ccccc2n1
-3.43	AttenGpKa training set	2	1	Sc1[nH+][nH+]cc2ccccc12	Sc1[nH+]ncc2ccccc12,Sc1n[nH+]cc2ccccc12	mol4593	Sc1nncc2ccccc12
9.98	AttenGpKa training set	0	-1	Sc1nncc2ccccc12,[S-]c1n[nH+]cc2ccccc12	[S-]c1nncc2ccccc12	mol4593	Sc1nncc2ccccc12
2.5	AttenGpKa training set	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	AttenGpKa training set	0	-1	[O-]c1nc(O)[nH+]c2ccccc12,Oc1nc(O)c2ccccc2n1	[O-]c1nc(O)nc2ccccc12,[O-]c1nc(O)c2ccccc2n1	mol4629	Oc1nc(O)c2ccccc2n1
9.52	AttenGpKa training set	0	-1	O=c1[nH]c2ccccc2[nH]c1=O	O=c1[n-]c2ccccc2[nH]c1=O	mol10497	O=c1[nH]c2ccccc2[nH]c1=O
3.6	AttenGpKa training set	1	0	COc1cnc2nc[nH+]cc2n1,COc1c[nH+]c2ncncc2n1,COc1cnc2[nH+]cncc2n1,COc1cnc2ncncc2[nH+]1	COc1cnc2ncncc2n1	mol4825	COc1cnc2ncncc2n1
8.19	AttenGpKa training set	0	-1	Cc1cnc2[nH]cnc(=O)c2n1	Cc1cnc2[n-]cnc(=O)c2n1	mol10101	Cc1cnc2[nH]cnc(=O)c2n1
8.09	AttenGpKa training set	0	-1	Cc1cnc2c(=O)nc[nH]c2n1	Cc1cnc2c(=O)nc[n-]c2n1	mol10102	Cc1cnc2c(=O)nc[nH]c2n1
1.25	AttenGpKa training set	1	0	Cn1cnc(=O)c2[nH+]ccnc21,Cn1cnc(=O)c2ncc[nH+]c21,Cn1c[nH+]c(=O)c2nccnc21	Cn1cnc(=O)c2nccnc21	mol4781	Cn1cnc(=O)c2nccnc21
-0.47	AttenGpKa training set	1	0	Cn1cnc2ncc[nH+]c2c1=O,Cn1c[nH+]c2nccnc2c1=O,Cn1cnc2[nH+]ccnc2c1=O	Cn1cnc2nccnc2c1=O	mol4783	Cn1cnc2nccnc2c1=O
8.07	AttenGpKa training set	0	-1	Cc1cnc2cnc(=O)[nH]c2n1	Cc1cnc2cnc(=O)[n-]c2n1	mol10100	Cc1cnc2cnc(=O)[nH]c2n1
1.1	AttenGpKa training set	1	0	Cn1c(=O)cnc2cnc[nH+]c21,Cn1c(=O)c[nH+]c2cncnc21,Cn1c(=O)cnc2c[nH+]cnc21	Cn1c(=O)cnc2cncnc21	mol4785	Cn1c(=O)cnc2cncnc21
7.95	AttenGpKa training set	0	-1	Cc1cnc2nc(O)ncc2n1,Cc1cnc2nc([O-])ncc2[nH+]1,Cc1c[nH+]c2nc([O-])ncc2n1	Cc1cnc2nc([O-])ncc2n1	mol4818	Cc1cnc2nc(O)ncc2n1
-0.2	AttenGpKa training set	1	0	Cc1cnc2nc(O)ncc2[nH+]1,Cc1c[nH+]c2nc(O)ncc2n1,Cc1cnc2nc(O)[nH+]cc2n1,Cc1cnc2[nH+]c(O)ncc2n1,Cc1c[nH+]c2nc([O-])ncc2[nH+]1	Cc1cnc2nc(O)ncc2n1,Cc1cnc2nc([O-])ncc2[nH+]1,Cc1c[nH+]c2nc([O-])ncc2n1	mol4818	Cc1cnc2nc(O)ncc2n1
8.2	AttenGpKa training set	0	-1	Cc1nc(=O)[nH]c2nccnc12	Cc1nc(=O)[n-]c2nccnc12	mol10099	Cc1nc(=O)[nH]c2nccnc12
1.1	AttenGpKa training set	1	0	Cn1cncc2ncc(=O)[nH+]c1-2,Cn1cncc2ncc(=[OH+])nc1-2,Cn1cncc2[nH+]cc(=O)nc1-2,Cn1c[nH+]cc2ncc(=O)nc1-2	Cn1cncc2ncc(=O)nc1-2	mol26198	Cn1cncc2ncc(=O)nc1-2
6.3	AttenGpKa training set	0	-1	Cc1[nH+]cnc2ncc([O-])nc12,Cc1ncnc2[nH+]cc([O-])nc12,Cc1nc[nH+]c2ncc([O-])nc12,Cc1ncnc2ncc(O)nc12	Cc1ncnc2ncc([O-])nc12	mol4819	Cc1ncnc2ncc(O)nc12
7.09	AttenGpKa training set	0	-1	Cc1nc2ncncc2nc1O,Cc1nc2nc[nH+]cc2nc1[O-],Cc1[nH+]c2ncncc2nc1[O-],Cc1nc2[nH+]cncc2nc1[O-]	Cc1nc2ncncc2nc1[O-]	mol4820	Cc1nc2ncncc2nc1O
8.54	AttenGpKa training set	0	-1	Cc1nc([O-])c2nccnc2[nH+]1,Cc1nc([O-])c2ncc[nH+]c2n1,Cc1nc([O-])c2[nH+]ccnc2n1,Cc1nc(O)c2nccnc2n1	Cc1nc([O-])c2nccnc2n1	mol26199	Cc1nc(O)c2nccnc2n1
6.53	AttenGpKa training set	0	-1	Cc1ncc2nc([O-])cnc2[nH+]1,Cc1nc2ncc([O-])nc2c[nH+]1,Cc1ncc2nc(O)cnc2n1,Cc1ncc2nc([O-])c[nH+]c2n1	Cc1ncc2nc([O-])cnc2n1	mol26200	Cc1ncc2nc(O)cnc2n1
3.26	AttenGpKa training set	1	0	Cn1ccnc2c(=O)nc[nH+]c1-2,Cn1ccnc2c(=[OH+])ncnc1-2,Cn1cc[nH+]c2c(=O)ncnc1-2,Cn1ccnc2c(=O)[nH+]cnc1-2	Cn1ccnc2c(=O)ncnc1-2	mol26201	Cn1ccnc2c(=O)ncnc1-2
2.13	AttenGpKa training set	1	0	COc1ncc2nccnc2[nH+]1,COc1ncc2ncc[nH+]c2n1,COc1ncc2[nH+]ccnc2n1,COc1nc2nccnc2c[nH+]1	COc1ncc2nccnc2n1	mol4823	COc1ncc2nccnc2n1
1.04	AttenGpKa training set	1	0	COc1ncnc2[nH+]ccnc12,COc1[nH+]cnc2nccnc12,COc1nc[nH+]c2nccnc12,COc1ncnc2ncc[nH+]c12	COc1ncnc2nccnc12	mol4824	COc1ncnc2nccnc12
4.97	AttenGpKa training set	1	0	Nc1ncnc2nc([NH3+])cnc12,Nc1cnc2c([NH3+])ncnc2n1,Nc1cnc2c(N)ncnc2[nH+]1,Nc1cnc2c(N)[nH+]cnc2n1,Nc1cnc2c(N)nc[nH+]c2n1,Nc1c[nH+]c2c(N)ncnc2n1	Nc1cnc2c(N)ncnc2n1	mol4755	Nc1cnc2c(N)ncnc2n1
0.5	AttenGpKa training set	2	1	Nc1nc([NH3+])c2[nH+]ccnc2n1,Nc1nc(N)c2ncc[nH+]c2[nH+]1,Nc1nc([NH3+])[nH+]c2nccnc12,Nc1nc(N)c2[nH+]cc[nH+]c2n1,Nc1nc([NH3+])c2nccnc2[nH+]1,Nc1nc([NH3+])nc2[nH+]ccnc12,Nc1nc([NH3+])nc2ncc[nH+]c12,Nc1nc2nccnc2c([NH3+])[nH+]1,Nc1[nH+]c(N)c2nccnc2[nH+]1,[NH3+]c1nc([NH3+])c2nccnc2n1,Nc1nc2ncc[nH+]c2c(N)[nH+]1,Nc1nc2[nH+]ccnc2c(N)[nH+]1,Nc1nc(N)c2[nH+]ccnc2[nH+]1,Nc1[nH+]c([NH3+])nc2nccnc12,Nc1nc([NH3+])c2ncc[nH+]c2n1	Nc1nc2nccnc2c(N)[nH+]1,Nc1nc(N)c2[nH+]ccnc2n1,Nc1nc([NH3+])c2nccnc2n1,Nc1nc(N)c2ncc[nH+]c2n1,Nc1nc(N)c2nccnc2[nH+]1,Nc1nc([NH3+])nc2nccnc12	mol4753	Nc1nc(N)c2nccnc2n1
5.32	AttenGpKa training set	1	0	Nc1nc2nccnc2c(N)[nH+]1,Nc1nc(N)c2[nH+]ccnc2n1,Nc1nc([NH3+])c2nccnc2n1,Nc1nc(N)c2ncc[nH+]c2n1,Nc1nc(N)c2nccnc2[nH+]1,Nc1nc([NH3+])nc2nccnc12	Nc1nc(N)c2nccnc2n1	mol4753	Nc1nc(N)c2nccnc2n1
4.37	AttenGpKa training set	1	0	Nc1cnc2ncnc(N)c2[nH+]1,Nc1cnc2nc[nH+]c(N)c2n1,Nc1cnc2[nH+]cnc(N)c2n1,Nc1ncnc2ncc([NH3+])nc12,Nc1cnc2ncnc([NH3+])c2n1,Nc1c[nH+]c2ncnc(N)c2n1	Nc1cnc2ncnc(N)c2n1	mol4754	Nc1cnc2ncnc(N)c2n1
-0.35	AttenGpKa training set	2	1	Nc1nc2c[nH+]c[nH+]c2nc1N,Nc1nc2nc[nH+]cc2nc1[NH3+],Nc1nc2[nH+]cncc2nc1[NH3+],Nc1nc2c[nH+]cnc2[nH+]c1N,Nc1nc2cnc[nH+]c2nc1[NH3+],Nc1nc2c[nH+]cnc2nc1[NH3+],Nc1[nH+]c2cncnc2nc1[NH3+],[NH3+]c1nc2cncnc2nc1[NH3+],Nc1[nH+]c2cncnc2[nH+]c1N,Nc1nc2nc[nH+]cc2[nH+]c1N,Nc1nc2ncncc2[nH+]c1[NH3+],Nc1[nH+]c2ncncc2nc1[NH3+],Nc1nc2[nH+]cncc2[nH+]c1N,Nc1nc2cncnc2[nH+]c1[NH3+],Nc1nc2cnc[nH+]c2[nH+]c1N	Nc1nc2ncncc2[nH+]c1N,Nc1nc2cnc[nH+]c2nc1N,Nc1nc2c[nH+]cnc2nc1N,Nc1nc2ncncc2nc1[NH3+],Nc1nc2cncnc2[nH+]c1N,Nc1nc2cncnc2nc1[NH3+]	mol8122	Nc1nc2cncnc2nc1N
3.54	AttenGpKa training set	1	0	Nc1nc2ncncc2[nH+]c1N,Nc1nc2cnc[nH+]c2nc1N,Nc1nc2c[nH+]cnc2nc1N,Nc1nc2ncncc2nc1[NH3+],Nc1nc2cncnc2[nH+]c1N,Nc1nc2cncnc2nc1[NH3+]	Nc1nc2cncnc2nc1N	mol8122	Nc1nc2cncnc2nc1N
7.77	AttenGpKa training set	1	0	CO[C@H]1NC=[NH+]c2ccccc21	CO[C@H]1NC=Nc2ccccc21	mol26206	CO[C@H]1NC=Nc2ccccc21
6.0	AttenGpKa training set	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
2.31	AttenGpKa training set	1	0	Nc1nc([O-])c2[nH+]ccnc2[nH+]1,[NH3+]c1nc([O-])c2[nH+]ccnc2n1,Nc1nc(O)c2nccnc2[nH+]1,Nc1nc(O)c2[nH+]ccnc2n1,Nc1nc(O)c2ncc[nH+]c2n1,Nc1nc2nccnc2c(O)[nH+]1,Nc1nc([O-])c2[nH+]cc[nH+]c2n1,[NH3+]c1nc([O-])c2ncc[nH+]c2n1,[NH3+]c1nc(O)c2nccnc2n1,Nc1nc([O-])c2ncc[nH+]c2[nH+]1,[NH3+]c1nc([O-])c2nccnc2[nH+]1	Nc1nc([O-])c2ncc[nH+]c2n1,Nc1nc([O-])c2nccnc2[nH+]1,[NH3+]c1nc([O-])c2nccnc2n1,Nc1nc([O-])c2[nH+]ccnc2n1,Nc1nc(O)c2nccnc2n1	mol4729	Nc1nc(O)c2nccnc2n1
7.92	AttenGpKa training set	0	-1	Nc1nc([O-])c2ncc[nH+]c2n1,Nc1nc([O-])c2nccnc2[nH+]1,[NH3+]c1nc([O-])c2nccnc2n1,Nc1nc([O-])c2[nH+]ccnc2n1,Nc1nc(O)c2nccnc2n1	Nc1nc([O-])c2nccnc2n1	mol4729	Nc1nc(O)c2nccnc2n1
3.21	AttenGpKa training set	1	0	Nc1nc([O-])nc2[nH+]cc[nH+]c12,Nc1[nH+]c(O)nc2nccnc12,[NH3+]c1nc([O-])nc2ncc[nH+]c12,Nc1nc(O)nc2[nH+]ccnc12,[NH3+]c1nc(O)nc2nccnc12,Nc1nc(O)nc2ncc[nH+]c12,[NH3+]c1nc([O-])nc2[nH+]ccnc12,Nc1nc(O)[nH+]c2nccnc12	Nc1nc(O)nc2nccnc12,[NH3+]c1nc([O-])nc2nccnc12,Nc1nc([O-])nc2[nH+]ccnc12,Nc1nc([O-])nc2ncc[nH+]c12	mol4731	Nc1nc(O)nc2nccnc12
9.97	AttenGpKa training set	0	-1	Nc1nc(O)nc2nccnc12,[NH3+]c1nc([O-])nc2nccnc12,Nc1nc([O-])nc2[nH+]ccnc12,Nc1nc([O-])nc2ncc[nH+]c12	Nc1nc([O-])nc2nccnc12	mol4731	Nc1nc(O)nc2nccnc12
2.99	AttenGpKa training set	1	0	Nc1nc([O-])nc2[nH+]cc[nH+]c12,Nc1[nH+]c(O)nc2nccnc12,[NH3+]c1nc([O-])nc2ncc[nH+]c12,Nc1nc(O)nc2[nH+]ccnc12,[NH3+]c1nc(O)nc2nccnc12,Nc1nc(O)nc2ncc[nH+]c12,[NH3+]c1nc([O-])nc2[nH+]ccnc12,Nc1nc(O)[nH+]c2nccnc12	Nc1nc(O)nc2nccnc12,[NH3+]c1nc([O-])nc2nccnc12,Nc1nc([O-])nc2[nH+]ccnc12,Nc1nc([O-])nc2ncc[nH+]c12	mol4731	Nc1nc(O)nc2nccnc12
8.87	AttenGpKa training set	0	-1	Nc1c[nH+]c2c([O-])ncnc2n1,Nc1cnc2c([O-])ncnc2[nH+]1,Nc1cnc2c([O-])nc[nH+]c2n1,Nc1cnc2c(O)ncnc2n1,[NH3+]c1cnc2c([O-])ncnc2n1	Nc1cnc2c([O-])ncnc2n1	mol8086	Nc1cnc2c(O)ncnc2n1
1.23	AttenGpKa training set	1	0	[NH3+]c1c[nH+]c2c([O-])ncnc2n1,Nc1cnc2c([O-])nc[nH+]c2[nH+]1,Nc1c[nH+]c2c(O)ncnc2n1,Nc1cnc2c(O)[nH+]cnc2n1,Nc1c[nH+]c2c([O-])ncnc2[nH+]1,[NH3+]c1cnc2c([O-])nc[nH+]c2n1,Nc1cnc2c(O)nc[nH+]c2n1,Nc1cnc2c(O)ncnc2[nH+]1,Nc1c[nH+]c2c([O-])nc[nH+]c2n1,[NH3+]c1cnc2c([O-])ncnc2[nH+]1,[NH3+]c1cnc2c(O)ncnc2n1	Nc1c[nH+]c2c([O-])ncnc2n1,Nc1cnc2c([O-])ncnc2[nH+]1,Nc1cnc2c([O-])nc[nH+]c2n1,Nc1cnc2c(O)ncnc2n1,[NH3+]c1cnc2c([O-])ncnc2n1	mol8086	Nc1cnc2c(O)ncnc2n1
1.25	AttenGpKa training set	1	0	C[n+]1cnc(O)c2nccnc21,C[n+]1cnc([O-])c2[nH+]ccnc21,C[n+]1cnc([O-])c2ncc[nH+]c21	C[n+]1cnc([O-])c2nccnc21,[CH2-][n+]1cnc(O)c2nccnc21	mol26207	C[n+]1cnc(O)c2nccnc21
0.415	AttenGpKa training set	1	0	C[n+]1c[nH+]c2nccnc2c1[O-],C[n+]1cnc2[nH+]ccnc2c1[O-],C[n+]1cnc2ncc[nH+]c2c1[O-],C[n+]1cnc2nccnc2c1O	[CH2-][n+]1cnc2nccnc2c1O,C[n+]1cnc2nccnc2c1[O-]	mol26208	C[n+]1cnc2nccnc2c1O
3.29	AttenGpKa training set	1	0	Clc1ccc2c[nH+]cnc2c1,Clc1ccc2cnc[nH+]c2c1	Clc1ccc2cncnc2c1	mol4610	Clc1ccc2cncnc2c1
3.55	AttenGpKa training set	1	0	Clc1ccc2[nH+]cncc2c1,Clc1ccc2nc[nH+]cc2c1	Clc1ccc2ncncc2c1	mol4609	Clc1ccc2ncncc2c1
3.3	AttenGpKa training set	1	0	Clc1cccc2c[nH+]cnc12,Clc1cccc2cnc[nH+]c12	Clc1cccc2cncnc12	mol4611	Clc1cccc2cncnc12
-1.6	AttenGpKa training set	1	0	Clc1ncc2ccccc2[nH+]1,Clc1nc2ccccc2c[nH+]1	Clc1ncc2ccccc2n1	mol4607	Clc1ncc2ccccc2n1
3.75	AttenGpKa training set	1	0	Clc1cccc2nc[nH+]cc12,Clc1cccc2[nH+]cncc12	Clc1cccc2ncncc12	mol4608	Clc1cccc2ncncc12
3.06	AttenGpKa training set	0	-1	[S-]c1cnc2[nH+]cncc2n1,[S-]c1c[nH+]c2ncncc2n1,Sc1cnc2ncncc2n1,[S-]c1cnc2nc[nH+]cc2n1	[S-]c1cnc2ncncc2n1	mol8208	Sc1cnc2ncncc2n1
5.78	AttenGpKa training set	0	-1	[S-]c1cnc2[nH+]cncc2n1,[S-]c1c[nH+]c2ncncc2n1,Sc1cnc2ncncc2n1,[S-]c1cnc2nc[nH+]cc2n1	[S-]c1cnc2ncncc2n1	mol8208	Sc1cnc2ncncc2n1
6.81	AttenGpKa training set	0	-1	S=c1nc[nH]c2nccnc12	S=c1nc[n-]c2nccnc12	mol9635	S=c1nc[nH]c2nccnc12
9.94	AttenGpKa training set	-1	-2	O=c1cnc2c[n-]c(=O)[nH]c-2n1,O=c1cnc2c[nH]c(=O)[n-]c-2n1	O=c1cnc2c[n-]c(=O)[n-]c-2n1	mol9619	O=c1cnc2c[nH]c(=O)[nH]c-2n1
5.85	AttenGpKa training set	0	-1	O=c1cnc2c[nH]c(=O)[nH]c-2n1	O=c1cnc2c[n-]c(=O)[nH]c-2n1,O=c1cnc2c[nH]c(=O)[n-]c-2n1	mol9619	O=c1cnc2c[nH]c(=O)[nH]c-2n1
0.9	AttenGpKa training set	1	0	[O-]c1nc2c[nH+]c[nH+]c2nc1O,[O-]c1nc2[nH+]cncc2[nH+]c1O,[O-]c1nc2cnc[nH+]c2[nH+]c1O,Oc1nc2cnc[nH+]c2nc1O,Oc1nc2cncnc2[nH+]c1O,Oc1nc2c[nH+]cnc2nc1O,[O-]c1nc2nc[nH+]cc2[nH+]c1O,[O-]c1nc2c[nH+]cnc2[nH+]c1O,Oc1nc2ncncc2[nH+]c1O,[O-]c1nc2[nH+]c[nH+]cc2nc1O	[O-]c1nc2nc[nH+]cc2nc1O,Oc1nc2cncnc2nc1O,[O-]c1nc2c[nH+]c[nH+]c2nc1[O-],[O-]c1nc2cncnc2[nH+]c1O,[O-]c1nc2cnc[nH+]c2nc1O,[O-]c1nc2c[nH+]cnc2nc1O,[O-]c1nc2ncncc2[nH+]c1O,[O-]c1nc2[nH+]cncc2nc1O	mol4795	Oc1nc2cncnc2nc1O
6.87	AttenGpKa training set	0	-1	[O-]c1nc2nc[nH+]cc2nc1O,Oc1nc2cncnc2nc1O,[O-]c1nc2c[nH+]c[nH+]c2nc1[O-],[O-]c1nc2cncnc2[nH+]c1O,[O-]c1nc2cnc[nH+]c2nc1O,[O-]c1nc2c[nH+]cnc2nc1O,[O-]c1nc2ncncc2[nH+]c1O,[O-]c1nc2[nH+]cncc2nc1O	[O-]c1nc2ncncc2nc1O,[O-]c1nc2cncnc2nc1O,[O-]c1nc2cnc[nH+]c2nc1[O-],[O-]c1nc2c[nH+]cnc2nc1[O-]	mol4795	Oc1nc2cncnc2nc1O
10.0	AttenGpKa training set	-1	-2	[O-]c1nc2ncncc2nc1O,[O-]c1nc2cncnc2nc1O,[O-]c1nc2cnc[nH+]c2nc1[O-],[O-]c1nc2c[nH+]cnc2nc1[O-]	[O-]c1nc2cncnc2nc1[O-]	mol4795	Oc1nc2cncnc2nc1O
9.15	AttenGpKa training set	-1	-2	O=c1cnc2[nH]c(=O)ncc2[n-]1,O=c1ncc2[nH]c(=O)cnc2[n-]1	O=c1cnc2[n-]c(=O)ncc2[n-]1	mol9618	O=c1cnc2[nH]c(=O)ncc2[nH]1
5.785	AttenGpKa training set	0	-1	O=c1cnc2[nH]c(=O)ncc2[nH]1	O=c1cnc2[nH]c(=O)ncc2[n-]1,O=c1ncc2[nH]c(=O)cnc2[n-]1	mol9618	O=c1cnc2[nH]c(=O)ncc2[nH]1
9.51	AttenGpKa training set	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
6.05	AttenGpKa training set	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
7.91	AttenGpKa training set	0	-1	[O-]c1nc([O-])c2[nH+]cc[nH+]c2n1,Oc1nc(O)c2nccnc2n1,[O-]c1nc(O)c2ncc[nH+]c2n1,[O-]c1nc(O)nc2ncc[nH+]c12,[O-]c1nc(O)c2[nH+]ccnc2n1,[O-]c1nc(O)nc2[nH+]ccnc12,[O-]c1nc(O)[nH+]c2nccnc12	[O-]c1nc([O-])c2[nH+]ccnc2n1,[O-]c1nc([O-])c2ncc[nH+]c2n1,[O-]c1nc(O)c2nccnc2n1,[O-]c1nc(O)nc2nccnc12	mol4794	Oc1nc(O)c2nccnc2n1
1.0	AttenGpKa training set	1	0	[O-]c1nc(O)[nH+]c2ncc[nH+]c12,[O-]c1nc(O)[nH+]c2[nH+]ccnc12,Oc1nc(O)c2nccnc2[nH+]1,Oc1nc(O)c2ncc[nH+]c2n1,[O-]c1nc(O)nc2[nH+]cc[nH+]c12,[O-]c1nc(O)c2[nH+]cc[nH+]c2n1,Oc1nc2nccnc2c(O)[nH+]1,Oc1nc(O)c2[nH+]ccnc2n1	[O-]c1nc([O-])c2[nH+]cc[nH+]c2n1,Oc1nc(O)c2nccnc2n1,[O-]c1nc(O)c2ncc[nH+]c2n1,[O-]c1nc(O)nc2ncc[nH+]c12,[O-]c1nc(O)c2[nH+]ccnc2n1,[O-]c1nc(O)nc2[nH+]ccnc12,[O-]c1nc(O)[nH+]c2nccnc12	mol4794	Oc1nc(O)c2nccnc2n1
9.62	AttenGpKa training set	-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
6.08	AttenGpKa training set	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
11.76	AttenGpKa training set	0	-1	Cc1c[nH+]c2c(n1)N=CN[C@@H]2[O-],Cc1cnc2c(n1)N=CN[C@@H]2O,Cc1cnc2c([nH+]1)N=CN[C@@H]2[O-],Cc1cnc2c(n1)[NH+]=CN[C@@H]2[O-]	Cc1cnc2c(n1)N=C[N-][C@@H]2O,Cc1cnc2c(n1)N=CN[C@@H]2[O-],Cc1cnc2c(n1)N=CN[C-]2O	mol26209	Cc1cnc2c(n1)N=CN[C@@H]2O
4.91	AttenGpKa training set	1	0	Cc1c[nH+]c2c([nH+]1)N=CN[C@@H]2[O-],Cc1cnc2c(n1)[NH+]=CN[C@@H]2O,Cc1cnc2c([nH+]1)N=CN[C@@H]2O,Cc1cnc2c([nH+]1)[NH+]=CN[C@@H]2[O-],Cc1c[nH+]c2c(n1)N=CN[C@@H]2O,Cc1c[nH+]c2c(n1)[NH+]=CN[C@@H]2[O-]	Cc1c[nH+]c2c(n1)N=CN[C@@H]2[O-],Cc1cnc2c(n1)N=CN[C@@H]2O,Cc1cnc2c([nH+]1)N=CN[C@@H]2[O-],Cc1cnc2c(n1)[NH+]=CN[C@@H]2[O-]	mol26209	Cc1cnc2c(n1)N=CN[C@@H]2O
4.9	AttenGpKa training set	1	0	C[C@]1(O)NC=Nc2ncc[nH+]c21,C[C@]1(O)NC=[NH+]c2nccnc21,C[C@]1(O)NC=Nc2[nH+]ccnc21,C[C@]1([O-])NC=Nc2[nH+]cc[nH+]c21,C[C@]1([O-])NC=[NH+]c2ncc[nH+]c21,C[C@]1([O-])NC=[NH+]c2[nH+]ccnc21	C[C@]1(O)NC=Nc2nccnc21,C[C@]1([O-])NC=Nc2[nH+]ccnc21,C[C@]1([O-])NC=[NH+]c2nccnc21,C[C@]1([O-])NC=Nc2ncc[nH+]c21	mol26210	C[C@]1(O)NC=Nc2nccnc21
11.96	AttenGpKa training set	0	-1	CC1=Nc2nccnc2[C@@H](O)N1,CC1=[NH+]c2nccnc2[C@@H]([O-])N1,CC1=Nc2[nH+]ccnc2[C@@H]([O-])N1,CC1=Nc2ncc[nH+]c2[C@@H]([O-])N1	CC1=Nc2nccnc2[C@@H]([O-])N1,CC1=Nc2nccnc2[C@@H](O)[N-]1,CC1=Nc2nccnc2[C-](O)N1	mol26211	CC1=Nc2nccnc2[C@@H](O)N1
5.45	AttenGpKa training set	1	0	CC1=[NH+]c2nccnc2[C@@H](O)N1,CC1=Nc2ncc[nH+]c2[C@@H](O)N1,CC1=[NH+]c2[nH+]ccnc2[C@@H]([O-])N1,CC1=Nc2[nH+]ccnc2[C@@H](O)N1,CC1=[NH+]c2ncc[nH+]c2[C@@H]([O-])N1,CC1=Nc2[nH+]cc[nH+]c2[C@@H]([O-])N1	CC1=Nc2nccnc2[C@@H](O)N1,CC1=[NH+]c2nccnc2[C@@H]([O-])N1,CC1=Nc2[nH+]ccnc2[C@@H]([O-])N1,CC1=Nc2ncc[nH+]c2[C@@H]([O-])N1	mol26211	CC1=Nc2nccnc2[C@@H](O)N1
13.05	AttenGpKa training set	0	-1	Cc1cnc2c(n1)CNC(O)=N2,Cc1c[nH+]c2c(n1)CNC([O-])=N2,Cc1cnc2c([nH+]1)CNC([O-])=N2	Cc1cnc2c(n1)CNC([O-])=N2	mol4769	Cc1cnc2c(n1)CNC(O)=N2
0.2	AttenGpKa training set	2	1	Cc1cnc2c([nH+]1)CNC(O)=[NH+]2,Cc1c[nH+]c2c([nH+]1)CNC(O)=N2,Cc1c[nH+]c2c(n1)CNC(O)=[NH+]2	Cc1c[nH+]c2c([nH+]1)CNC([O-])=N2,Cc1cnc2c([nH+]1)CNC(O)=N2,Cc1c[nH+]c2c(n1)CNC(O)=N2,Cc1cnc2c(n1)CNC(O)=[NH+]2	mol4769	Cc1cnc2c(n1)CNC(O)=N2
11.85	AttenGpKa training set	-1	-2	CC1=Nc2cnc([O-])nc2NC1	CC1=Nc2cnc([O-])nc2[N-]C1	mol4772	CC1=Nc2cnc(O)nc2NC1
3.42	AttenGpKa training set	1	0	CC1=Nc2cnc(O)[nH+]c2NC1,CC1=Nc2c[nH+]c(O)nc2NC1,CC1=[NH+]c2cnc([O-])nc2[NH2+]C1,CC1=[NH+]c2cnc(O)nc2NC1,CC1=Nc2cnc(O)nc2[NH2+]C1	CC1=[NH+]c2cnc([O-])nc2NC1,CC1=Nc2cnc([O-])nc2[NH2+]C1,CC1=Nc2cnc(O)nc2NC1	mol4772	CC1=Nc2cnc(O)nc2NC1
1.81	AttenGpKa training set	1	0	Oc1ncc2c(n1)[NH2+][C@H](O)C=C2,Oc1nc2c(c[nH+]1)C=C[C@@H](O)N2,O[C@@H]1C=Cc2cnc([OH2+])nc2N1,Oc1ncc2c([nH+]1)N[C@H](O)C=C2	[O-]c1ncc2c(n1)[NH2+][C@H](O)C=C2,Oc1ncc2c(n1)N[C@H](O)C=C2	mol26212	Oc1ncc2c(n1)N[C@H](O)C=C2
6.51	AttenGpKa training set	1	0	NC1=[NH+]c2[nH+]ccnc2[C@@H]([O-])N1,NC1=Nc2[nH+]cc[nH+]c2[C@@H]([O-])N1,NC1=Nc2[nH+]ccnc2[C@@H](O)N1,NC1=[NH+]c2ncc[nH+]c2[C@@H]([O-])N1,NC1=[NH+]c2nccnc2[C@@H](O)N1,NC1=Nc2ncc[nH+]c2[C@@H](O)N1	NC1=[NH+]c2nccnc2[C@@H]([O-])N1,NC1=Nc2nccnc2[C@@H](O)N1,NC1=Nc2[nH+]ccnc2[C@@H]([O-])N1,NC1=Nc2ncc[nH+]c2[C@@H]([O-])N1	mol26213	NC1=Nc2nccnc2[C@@H](O)N1
10.95	AttenGpKa training set	0	-1	S=C1NCc2nccnc2N1	S=C1[N-]Cc2nccnc2N1,S=C1[N-]c2nccnc2CN1	mol9710	S=C1NCc2nccnc2N1
8.74	AttenGpKa training set	0	-1	Nc1nccn2c(S)ncc12,[NH3+]c1nccn2c([S-])ncc12,Nc1[nH+]ccn2c([S-])ncc12	Nc1nccn2c([S-])ncc12	mol7969	Nc1nccn2c(S)ncc12
5.66	AttenGpKa training set	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
8.45	AttenGpKa training set	0	-1	O=C1CNc2c([nH]cnc2=O)N1	O=C1CNc2c([n-]cnc2=O)N1	mol9678	O=C1CNc2c([nH]cnc2=O)N1
11.05	AttenGpKa training set	-1	-2	[O-][C@H]1C=Nc2cnc(O)nc2N1,Oc1ncc2c(n1)N[C-](O)C=N2,[O-]c1ncc2c(n1)N[C@@H](O)C=N2,Oc1ncc2c(n1)[N-][C@@H](O)C=N2	[O-]c1ncc2c(n1)[N-][C@@H](O)C=N2,Oc1ncc2c(n1)[N-][C-](O)C=N2,[O-][C@H]1C=Nc2cnc(O)nc2[N-]1,[O-]c1ncc2c(n1)N[C-](O)C=N2,[O-]c1ncc2c(n1)N[C@@H]([O-])C=N2,[O-][C-]1C=Nc2cnc(O)nc2N1	mol26214	Oc1ncc2c(n1)NC(O)C=N2
13.03	AttenGpKa training set	-1	-2	O=C1[N-]c2nccnc2[C@@H](O)N1,O=C1[N-][C@H](O)c2nccnc2N1,O=C1Nc2nccnc2[C@@H]([O-])N1,O=C1Nc2nccnc2[C-](O)N1	O=C1[N-][C@H]([O-])c2nccnc2N1,O=C1[N-]c2nccnc2[C-](O)N1,O=C1[N-][C-](O)c2nccnc2N1,O=C1[N-]c2nccnc2[C@@H](O)[N-]1,O=C1[N-]c2nccnc2[C@@H]([O-])N1,O=C1Nc2nccnc2[C-]([O-])N1	mol9679	O=C1Nc2nccnc2C(O)N1
9.14	AttenGpKa training set	-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
10.22	AttenGpKa training set	-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
2.8	AttenGpKa training set	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
9.9	AttenGpKa training set	-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
5.84	AttenGpKa training set	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
3.4	AttenGpKa training set	1	0	NC(=O)c1[nH+]cnc2ccccc12,NC(=O)c1nc[nH+]c2ccccc12	NC(=O)c1ncnc2ccccc12	mol7847	NC(=O)c1ncnc2ccccc12
3.4	AttenGpKa training set	0	-1	O=C([O-])c1[nH+]cnc2ccccc12,O=C([O-])c1nc[nH+]c2ccccc12,O=C(O)c1ncnc2ccccc12	O=C([O-])c1ncnc2ccccc12	mol7855	O=C(O)c1ncnc2ccccc12
3.78	AttenGpKa training set	1	0	COc1ccc2cnc(C)[nH+]c2c1,COc1ccc2c[nH+]c(C)nc2c1	COc1ccc2cnc(C)nc2c1	mol26215	COc1ccc2cnc(C)nc2c1
1.38	AttenGpKa training set	1	0	COc1nc2ccccc2[nH+]c1C,COc1[nH+]c2ccccc2nc1C	COc1nc2ccccc2nc1C	mol4676	COc1nc2ccccc2nc1C
8.29	AttenGpKa training set	1	0	Cc1cccc2c([NH3+])nc(N)nc12,Cc1cccc2c(N)nc([NH3+])nc12,Cc1cccc2c(N)nc(N)[nH+]c12,Cc1cccc2c(N)[nH+]c(N)nc12	Cc1cccc2c(N)nc(N)nc12	mol26217	Cc1cccc2c(N)nc(N)nc12
9.21	AttenGpKa training set	1	0	CC(C)[C@H]1NC=[NH+]c2ccccc21	CC(C)[C@H]1NC=Nc2ccccc21	mol7896	CC(C)C1NC=Nc2ccccc21
4.0	AttenGpKa training set	1	0	O=[N+]([O-])c1cccc2cnc[nH+]c12,O=[N+]([O-])c1cccc2c[nH+]cnc12	O=[N+]([O-])c1cccc2cncnc12	mol4650	O=[N+]([O-])c1cccc2cncnc12
2.32	AttenGpKa training set	1	0	O=[N+]([O-])c1c[nH+]c2ccncc2c1,O=[N+]([O-])c1cnc2cc[nH+]cc2c1	O=[N+]([O-])c1cnc2ccncc2c1	mol4586	O=[N+]([O-])c1cnc2ccncc2c1
4.05	AttenGpKa training set	1	0	O=[N+]([O-])c1ccc2cnc[nH+]c2c1,O=[N+]([O-])c1ccc2c[nH+]cnc2c1	O=[N+]([O-])c1ccc2cncnc2c1	mol4649	O=[N+]([O-])c1ccc2cncnc2c1
4.18	AttenGpKa training set	1	0	O=[N+]([O-])c1ccc2[nH+]cncc2c1,O=[N+]([O-])c1ccc2nc[nH+]cc2c1	O=[N+]([O-])c1ccc2ncncc2c1	mol4648	O=[N+]([O-])c1ccc2ncncc2c1
3.75	AttenGpKa training set	1	0	O=[N+]([O-])c1cccc2[nH+]cncc12,O=[N+]([O-])c1cccc2nc[nH+]cc12	O=[N+]([O-])c1cccc2ncncc12	mol4647	O=[N+]([O-])c1cccc2ncncc12
2.7	AttenGpKa training set	1	0	Cc1cnc2nc(N)nc(C)c2[nH+]1,Cc1cnc2[nH+]c(N)nc(C)c2n1,Cc1cnc2nc([NH3+])nc(C)c2n1,Cc1c[nH+]c2nc(N)nc(C)c2n1,Cc1cnc2nc(N)[nH+]c(C)c2n1	Cc1cnc2nc(N)nc(C)c2n1	mol4724	Cc1cnc2nc(N)nc(C)c2n1
4.33	AttenGpKa training set	1	0	CN(C)c1ncnc2[nH+]ccnc12,CN(C)c1ncnc2ncc[nH+]c12,CN(C)c1[nH+]cnc2nccnc12,CN(C)c1nc[nH+]c2nccnc12,C[NH+](C)c1ncnc2nccnc12	CN(C)c1ncnc2nccnc12	mol4798	CN(C)c1ncnc2nccnc12
3.03	AttenGpKa training set	1	0	C[NH+](C)c1ncc2nccnc2n1,CN(C)c1ncc2nccnc2[nH+]1,CN(C)c1nc2nccnc2c[nH+]1,CN(C)c1ncc2ncc[nH+]c2n1,CN(C)c1ncc2[nH+]ccnc2n1	CN(C)c1ncc2nccnc2n1	mol4797	CN(C)c1ncc2nccnc2n1
3.41	AttenGpKa training set	1	0	Cc1nc2cnc(N)nc2[nH+]c1C,Cc1nc2nc(N)ncc2[nH+]c1C,Cc1nc2cnc(N)[nH+]c2nc1C,Cc1nc2cnc([NH3+])nc2nc1C,Cc1nc2c[nH+]c(N)nc2nc1C	Cc1nc2cnc(N)nc2nc1C	mol4726	Cc1nc2cnc(N)nc2nc1C
3.8	AttenGpKa training set	1	0	Cc1nc2nc[nH+]c(N)c2nc1C,Cc1nc2ncnc(N)c2[nH+]c1C,Cc1nc2ncnc([NH3+])c2nc1C,Cc1nc2[nH+]cnc(N)c2nc1C,Cc1nc2c(N)ncnc2[nH+]c1C	Cc1nc2ncnc(N)c2nc1C	mol4727	Cc1nc2ncnc(N)c2nc1C
4.31	AttenGpKa training set	1	0	C[NH+](C)c1cnc2ncncc2n1,CN(C)c1c[nH+]c2ncncc2n1,CN(C)c1cnc2nc[nH+]cc2n1,CN(C)c1cnc2ncncc2[nH+]1,CN(C)c1cnc2[nH+]cncc2n1	CN(C)c1cnc2ncncc2n1	mol4799	CN(C)c1cnc2ncncc2n1
2.63	AttenGpKa training set	1	0	Cc1c[nH+]c2c(C)nc(N)nc2n1,Cc1cnc2c(C)[nH+]c(N)nc2n1,Cc1cnc2c(C)nc([NH3+])nc2n1,Cc1cnc2c(C)nc(N)nc2[nH+]1,Cc1cnc2c(C)nc(N)[nH+]c2n1	Cc1cnc2c(C)nc(N)nc2n1	mol4725	Cc1cnc2c(C)nc(N)nc2n1
0.26	AttenGpKa training set	1	0	CSc1cnc2ccccc2[nH+]1,CSc1c[nH+]c2ccccc2n1	CSc1cnc2ccccc2n1	mol4679	CSc1cnc2ccccc2n1
3.48	AttenGpKa training set	1	0	CSc1n[nH+]cc2ccccc12,CSc1[nH+]ncc2ccccc12	CSc1nncc2ccccc12	mol4596	CSc1nncc2ccccc12
3.01	AttenGpKa training set	1	0	CSc1nc[nH+]c2ccccc12,CSc1[nH+]cnc2ccccc12	CSc1ncnc2ccccc12	mol4646	CSc1ncnc2ccccc12
3.13	AttenGpKa training set	1	0	CSc1c[nH+]nc2ccccc12,CSc1cn[nH+]c2ccccc12	CSc1cnnc2ccccc12	mol4566	CSc1cnnc2ccccc12
1.6	AttenGpKa training set	1	0	CSc1ncc2ccccc2[nH+]1,CSc1nc2ccccc2c[nH+]1	CSc1ncc2ccccc2n1	mol4645	CSc1ncc2ccccc2n1
7.95	AttenGpKa training set	0	-1	Cc1nc2cnc(=O)[nH]c2nc1C	Cc1nc2cnc(=O)[n-]c2nc1C	mol10592	Cc1nc2cnc(=O)[nH]c2nc1C
8.88	AttenGpKa training set	1	0	Cn1ccnc2c(N)nc(=N)[nH+]c1-2,Cn1ccnc2c([NH3+])nc(=N)nc1-2,Cn1cc[nH+]c2c(N)nc(=N)nc1-2,Cn1ccnc2c(N)nc(=[NH2+])nc1-2,Cn1ccnc2c(N)[nH+]c(=N)nc1-2	Cn1ccnc2c(N)nc(=N)nc1-2	mol4712	Cn1ccnc2c(N)nc(=N)nc1-2
12.12	AttenGpKa training set	1	0	Cn1cnc(N)c2ncc(=N)[nH+]c1-2,Cn1cnc(N)c2ncc(=[NH2+])nc1-2,Cn1c[nH+]c(N)c2ncc(=N)nc1-2,Cn1cnc(N)c2[nH+]cc(=N)nc1-2,Cn1cnc([NH3+])c2ncc(=N)nc1-2	Cn1cnc(N)c2ncc(=N)nc1-2	mol26220	Cn1cnc(N)c2ncc(=N)nc1-2
12.12	AttenGpKa training set	1	0	Cn1cnc(=N)c2ncc(N)[nH+]c21,Cn1cnc(=N)c2ncc([NH3+])nc21,Cn1cnc(=[NH2+])c2ncc(N)nc21,Cn1cnc(=N)c2[nH+]cc(N)nc21,Cn1c[nH+]c(=N)c2ncc(N)nc21	Cn1cnc(=N)c2ncc(N)nc21	mol26221	Cn1cnc(=N)c2ncc(N)nc21
5.11	AttenGpKa training set	1	0	CNc1[nH+]cnc2nc(N)cnc12,CNc1ncnc2nc([NH3+])cnc12,C[NH2+]c1ncnc2nc(N)cnc12,CNc1nc[nH+]c2nc(N)cnc12,CNc1ncnc2[nH+]c(N)cnc12,CNc1ncnc2nc(N)c[nH+]c12	CNc1ncnc2nc(N)cnc12	mol8096	CNc1ncnc2nc(N)cnc12
-3.98	AttenGpKa training set	2	1	C[n+]1[nH+]cc2ccccc2c1S	C[n+]1[nH+]cc2ccccc2c1[S-],C[n+]1ncc2ccccc2c1S	mol26223	C[n+]1ncc2ccccc2c1S
1.22	AttenGpKa training set	1	0	C[n+]1c[nH+]c2ccccc2c1[S-],C[n+]1cnc2ccccc2c1S	[CH2-][n+]1cnc2ccccc2c1S,C[n+]1cnc2ccccc2c1[S-]	mol26224	C[n+]1cnc2ccccc2c1S
-0.8	AttenGpKa training set	1	0	C[n+]1ncc(S)c2ccccc21,C[n+]1[nH+]cc([S-])c2ccccc21	C[n+]1ncc([S-])c2ccccc21,[CH2-][n+]1ncc(S)c2ccccc21	mol26225	C[n+]1ncc(S)c2ccccc21
-1.01	AttenGpKa training set	2	1	C[n+]1c(S)c[nH+]c2ccccc21	C[n+]1c([S-])c[nH+]c2ccccc21,C[n+]1c(S)cnc2ccccc21	mol26226	C[n+]1c(S)cnc2ccccc21
2.25	AttenGpKa training set	1	0	Cn1c([NH3+])nc2nccnc2c1=O,Cn1c(N)nc2[nH+]ccnc2c1=O,Cn1c(N)[nH+]c2nccnc2c1=O,Cn1c(N)nc2ncc[nH+]c2c1=O	Cn1c(N)nc2nccnc2c1=O	mol4715	Cn1c(N)nc2nccnc2c1=O
2.08	AttenGpKa training set	1	0	C[NH2+]c1ncc2[nH+]cc([O-])nc2n1,CNc1nc2nc([O-])c[nH+]c2c[nH+]1,CNc1[nH+]cc2ncc([O-])nc2[nH+]1,C[NH2+]c1nc2nc([O-])cnc2c[nH+]1,CNc1ncc2[nH+]cc([O-])nc2[nH+]1,C[NH2+]c1ncc2ncc([O-])nc2[nH+]1,C[NH2+]c1ncc2ncc(O)nc2n1,CNc1ncc2ncc(O)[nH+]c2n1,CNc1ncc2[nH+]cc(O)nc2n1,CNc1nc2nc(O)cnc2c[nH+]1,CNc1ncc2ncc(O)nc2[nH+]1	CNc1ncc2[nH+]cc([O-])nc2n1,CNc1ncc2ncc([O-])nc2[nH+]1,CNc1nc2nc([O-])cnc2c[nH+]1,C[NH2+]c1ncc2ncc([O-])nc2n1,CNc1ncc2ncc(O)nc2n1	mol8205	CNc1ncc2ncc(O)nc2n1
7.59	AttenGpKa training set	0	-1	CNc1ncc2[nH+]cc([O-])nc2n1,CNc1ncc2ncc([O-])nc2[nH+]1,CNc1nc2nc([O-])cnc2c[nH+]1,C[NH2+]c1ncc2ncc([O-])nc2n1,CNc1ncc2ncc(O)nc2n1	CNc1ncc2ncc([O-])nc2n1	mol8205	CNc1ncc2ncc(O)nc2n1
6.33	AttenGpKa training set	1	0	Cn1c(N)c[nH+]c2c(=O)ncnc1-2,Cn1c([NH3+])cnc2c(=O)ncnc1-2,Cn1c(N)cnc2c(=O)[nH+]cnc1-2,Cn1c(N)cnc2c(=O)nc[nH+]c1-2	Cn1c(N)cnc2c(=O)ncnc1-2	mol8067	Cn1c(N)cnc2c(=O)ncnc1-2
2.38	AttenGpKa training set	1	0	Cn1cnc(=O)c2ncc(N)[nH+]c21,Cn1cnc(=O)c2ncc([NH3+])nc21,Cn1c[nH+]c(=O)c2ncc(N)nc21,Cn1cnc(=O)c2[nH+]cc(N)nc21	Cn1cnc(=O)c2ncc(N)nc21	mol8066	Cn1cnc(=O)c2ncc(N)nc21
5.57	AttenGpKa training set	1	0	Nc1nc2ncnc(N)c2[nH+]c1N,Nc1nc2[nH+]cnc(N)c2nc1N,Nc1nc2nc[nH+]c(N)c2nc1N,Nc1nc2c(N)ncnc2[nH+]c1N,Nc1nc2c(N)ncnc2nc1[NH3+],Nc1nc2ncnc([NH3+])c2nc1N,Nc1nc2ncnc(N)c2nc1[NH3+]	Nc1nc2ncnc(N)c2nc1N	mol4844	Nc1nc2ncnc(N)c2nc1N
6.3	AttenGpKa training set	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
3.27	AttenGpKa training set	1	0	CSc1cnc2nc[nH+]cc2n1,CSc1cnc2ncncc2[nH+]1,CSc1c[nH+]c2ncncc2n1,CSc1cnc2[nH+]cncc2n1	CSc1cnc2ncncc2n1	mol8211	CSc1cnc2ncncc2n1
8.57	AttenGpKa training set	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
6.31	AttenGpKa training set	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
8.67	AttenGpKa training set	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
10.17	AttenGpKa training set	-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
7.12	AttenGpKa training set	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
7.02	AttenGpKa training set	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
10.02	AttenGpKa training set	-1	-2	Cc1nc2c(=O)[n-]cnc2[nH]c1=O,Cc1nc2c(=O)[nH]cnc2[n-]c1=O	Cc1nc2c(=O)[n-]cnc2[n-]c1=O	mol10111	Cc1nc2c(=O)[nH]cnc2[nH]c1=O
6.82	AttenGpKa training set	-1	-2	Cc1nc2c(=O)[n-]cnc2[nH]c1=O,Cc1nc2c(=O)[nH]cnc2[n-]c1=O	Cc1nc2c(=O)[n-]cnc2[n-]c1=O	mol10111	Cc1nc2c(=O)[nH]cnc2[nH]c1=O
3.54	AttenGpKa training set	0	-1	Cn1cnc([O-])c2[nH+]cc(=O)nc1-2,Cn1cnc([O-])c2ncc(=O)[nH+]c1-2,Cn1cnc(O)c2ncc(=O)nc1-2	Cn1cnc([O-])c2ncc(=O)nc1-2	mol26228	Cn1cnc(O)c2ncc(=O)nc1-2
8.0	AttenGpKa training set	0	-1	Cn1c(=O)[nH]c2nccnc2c1=O	Cn1c(=O)[n-]c2nccnc2c1=O	mol10107	Cn1c(=O)[nH]c2nccnc2c1=O
6.33	AttenGpKa training set	1	0	C[n+]1c(N)cnc2c([O-])nc[nH+]c21,C[n+]1c(N)c[nH+]c2c([O-])ncnc21,C[n+]1c(N)cnc2c(O)ncnc21,C[n+]1c([NH3+])cnc2c([O-])ncnc21	[CH2-][n+]1c(N)cnc2c(O)ncnc21,C[n+]1c(N)cnc2c([O-])ncnc21,C[n+]1c([NH-])cnc2c(O)ncnc21	mol26229	C[n+]1c(N)cnc2c(O)ncnc21
1.7	AttenGpKa training set	1	0	C[n+]1cnc(N)c2[nH+]cc([O-])nc21,C[n+]1c[nH+]c(N)c2ncc([O-])nc21,C[n+]1cnc(N)c2ncc(O)nc21,C[n+]1cnc([NH3+])c2ncc([O-])nc21	C[n+]1cnc(N)c2ncc([O-])nc21,[CH2-][n+]1cnc(N)c2ncc(O)nc21,C[n+]1cnc([NH-])c2ncc(O)nc21	mol26230	C[n+]1cnc(N)c2ncc(O)nc21
2.96	AttenGpKa training set	1	0	C[n+]1c([O-])nc([NH3+])c2nccnc21,C[n+]1c([O-])nc(N)c2ncc[nH+]c21,C[n+]1c([O-])nc(N)c2[nH+]ccnc21,C[n+]1c(O)nc(N)c2nccnc21	C[n+]1c([O-])nc(N)c2nccnc21,[CH2-][n+]1c(O)nc(N)c2nccnc21,C[n+]1c(O)nc([NH-])c2nccnc21	mol26231	C[n+]1c(O)nc(N)c2nccnc21
2.38	AttenGpKa training set	1	0	C[n+]1cnc([O-])c2[nH+]cc(N)nc21,C[n+]1cnc(O)c2ncc(N)nc21,C[n+]1cnc([O-])c2ncc([NH3+])nc21,C[n+]1cnc([O-])c2ncc(N)[nH+]c21	C[n+]1cnc([O-])c2ncc(N)nc21,[CH2-][n+]1cnc(O)c2ncc(N)nc21,C[n+]1cnc(O)c2ncc([NH-])nc21	mol26232	C[n+]1cnc(O)c2ncc(N)nc21
12.5	AttenGpKa training set	-1	-2	CC1=Nc2c(C)nc([O-])nc2NC1	CC1=Nc2c(C)nc([O-])nc2[N-]C1	mol4767	CC1=Nc2c(C)nc(O)nc2NC1
3.99	AttenGpKa training set	1	0	CC1=Nc2c(C)nc(O)nc2[NH2+]C1,CC1=[NH+]c2c(C)nc(O)nc2NC1,CC1=Nc2c(C)nc(O)[nH+]c2NC1,CC1=Nc2c(nc(O)[nH+]c2C)NC1,CC1=[NH+]c2c(C)nc([O-])nc2[NH2+]C1	CC1=Nc2c(C)nc([O-])nc2[NH2+]C1,CC1=Nc2c(C)nc(O)nc2NC1,CC1=[NH+]c2c(C)nc([O-])nc2NC1	mol4767	CC1=Nc2c(C)nc(O)nc2NC1
3.24	AttenGpKa training set	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	AttenGpKa training set	1	0	[NH3+]c1cc2ccc(Cl)cc2nn1,Nc1cc2ccc(Cl)cc2n[nH+]1,Nc1cc2ccc(Cl)cc2[nH+]n1	Nc1cc2ccc(Cl)cc2nn1	mol4561	Nc1cc2ccc(Cl)cc2nn1
0.98	AttenGpKa training set	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
5.95	AttenGpKa training set	0	-1	[O-]c1nc2c[nH+]cnc2nc1S,Oc1[nH+]c2cncnc2nc1[S-],Oc1nc2cncnc2nc1S,[O-]c1nc2c[nH+]c[nH+]c2nc1[S-],[O-]c1nc2cnc[nH+]c2nc1S,Oc1nc2c[nH+]cnc2nc1[S-],Oc1nc2cnc[nH+]c2nc1[S-],[O-]c1nc2cncnc2[nH+]c1S	[O-]c1nc2cncnc2nc1S,[O-]c1nc2cnc[nH+]c2nc1[S-],[O-]c1nc2c[nH+]cnc2nc1[S-],Oc1nc2cncnc2nc1[S-]	mol8200	Oc1nc2cncnc2nc1S
9.62	AttenGpKa training set	-1	-2	[O-]c1nc2cncnc2nc1S,[O-]c1nc2cnc[nH+]c2nc1[S-],[O-]c1nc2c[nH+]cnc2nc1[S-],Oc1nc2cncnc2nc1[S-]	[O-]c1nc2cncnc2nc1[S-]	mol8200	Oc1nc2cncnc2nc1S
0.76	AttenGpKa training set	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
5.59	AttenGpKa training set	0	-1	Oc1nc2[nH+]cncc2nc1[S-],[O-]c1nc2[nH+]cncc2nc1S,[O-]c1nc2ncncc2[nH+]c1S,Oc1nc2nc[nH+]cc2nc1[S-],[O-]c1nc2[nH+]c[nH+]cc2nc1[S-],Oc1[nH+]c2ncncc2nc1[S-],[O-]c1nc2nc[nH+]cc2nc1S,Oc1nc2ncncc2nc1S	Oc1nc2ncncc2nc1[S-],[O-]c1nc2[nH+]cncc2nc1[S-],[O-]c1nc2nc[nH+]cc2nc1[S-],[O-]c1nc2ncncc2nc1S	mol8201	Oc1nc2ncncc2nc1S
9.28	AttenGpKa training set	-1	-2	Oc1nc2ncncc2nc1[S-],[O-]c1nc2[nH+]cncc2nc1[S-],[O-]c1nc2nc[nH+]cc2nc1[S-],[O-]c1nc2ncncc2nc1S	[O-]c1nc2ncncc2nc1[S-]	mol8201	Oc1nc2ncncc2nc1S
3.61	AttenGpKa training set	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
9.41	AttenGpKa training set	-2	-3	O=c1[n-]c(=O)c2[nH]c(=O)cnc2[n-]1,O=c1cnc2[n-]c(=O)[nH]c(=O)c2[n-]1,O=c1cnc2[nH]c(=O)[n-]c(=O)c2[n-]1	O=c1cnc2[n-]c(=O)[n-]c(=O)c2[n-]1	mol9623	O=c1cnc2[nH]c(=O)[nH]c(=O)c2[nH]1
5.73	AttenGpKa training set	0	-1	O=c1cnc2[nH]c(=O)[nH]c(=O)c2[nH]1	O=c1cnc2[nH]c(=O)[nH]c(=O)c2[n-]1,O=c1cnc2[n-]c(=O)[nH]c(=O)c2[nH]1,O=c1cnc2[nH]c(=O)[n-]c(=O)c2[nH]1	mol9623	O=c1cnc2[nH]c(=O)[nH]c(=O)c2[nH]1
5.01	AttenGpKa training set	1	0	CSC1=Nc2[nH+]ccnc2CN1,CSC1=[NH+]c2nccnc2CN1,CSC1=Nc2ncc[nH+]c2CN1	CSC1=Nc2nccnc2CN1	mol8160	CSC1=Nc2nccnc2CN1
10.85	AttenGpKa training set	-1	-2	C[C@@]1([O-])C=Nc2cnc(O)nc2N1,C[C@@]1(O)C=Nc2cnc(O)nc2[N-]1,C[C@@]1(O)C=Nc2cnc([O-])nc2N1	C[C@@]1([O-])C=Nc2cnc(O)nc2[N-]1,C[C@@]1(O)C=Nc2cnc([O-])nc2[N-]1,C[C@@]1([O-])C=Nc2cnc([O-])nc2N1	mol26235	CC1(O)C=Nc2cnc(O)nc2N1
2.91	AttenGpKa training set	1	0	OC1=[NH+]c2ncncc2N[C@H]1O,[O-]C1=Nc2nc[nH+]cc2[NH2+][C@H]1O,OC1=Nc2nc[nH+]cc2N[C@H]1O,OC1=Nc2[nH+]cncc2N[C@H]1O,[O-]C1=Nc2[nH+]c[nH+]cc2N[C@H]1O,[O-]C1=Nc2[nH+]cncc2[NH2+][C@H]1O,OC1=Nc2ncncc2[NH2+][C@H]1O	[O-]C1=Nc2[nH+]cncc2N[C@H]1O,[O-]C1=Nc2nc[nH+]cc2N[C@H]1O,OC1=Nc2ncncc2N[C@H]1O,[O-]C1=Nc2ncncc2[NH2+][C@H]1O	mol26236	OC1=Nc2ncncc2NC1O
9.33	AttenGpKa training set	-1	-2	CN1c2cncnc2N=C([O-])[C@H]1O	CN1c2cncnc2N=C([O-])[C@H]1[O-],CN1c2cncnc2N=C([O-])[C-]1O,CN1c2cncnc2N=C(O)[C-]1[O-]	mol4758	CN1c2cncnc2N=C(O)C1O
10.85	AttenGpKa training set	-1	-2	Cc1nc(O)nc2c1N=C[C-](O)N2,Cc1nc(O)nc2c1N=C[C@@H](O)[N-]2,Cc1nc(O)nc2c1N=C[C@@H]([O-])N2,Cc1nc([O-])nc2c1N=C[C@@H](O)N2	Cc1nc([O-])nc2c1N=C[C-](O)N2,Cc1nc(O)nc2c1N=C[C-]([O-])N2,Cc1nc(O)nc2c1N=C[C-](O)[N-]2,Cc1nc(O)nc2c1N=C[C@@H]([O-])[N-]2,Cc1nc([O-])nc2c1N=C[C@@H](O)[N-]2,Cc1nc([O-])nc2c1N=C[C@@H]([O-])N2	mol26237	Cc1nc(O)nc2c1N=CC(O)N2
11.0	AttenGpKa training set	-1	-2	CC1=Nc2cnc(O)nc2N[C@@H]1[O-],CC1=Nc2cnc(O)nc2N[C-]1O,CC1=Nc2cnc([O-])nc2N[C@@H]1O,CC1=Nc2cnc(O)nc2[N-][C@@H]1O	CC1=Nc2cnc([O-])nc2N[C-]1O,CC1=Nc2cnc([O-])nc2N[C@@H]1[O-],CC1=Nc2cnc(O)nc2[N-][C@@H]1[O-],CC1=Nc2cnc(O)nc2[N-][C-]1O,CC1=Nc2cnc([O-])nc2[N-][C@@H]1O,CC1=Nc2cnc(O)nc2N[C-]1[O-]	mol26238	CC1=Nc2cnc(O)nc2NC1O
10.05	AttenGpKa training set	-1	-2	Cc1ncc2c(n1)N[C@H](O)C([O-])=N2,Cc1ncc2c(n1)N[C@H]([O-])C(O)=N2,Cc1ncc2c(n1)N[C-](O)C(O)=N2,Cc1ncc2c(n1)[N-][C@H](O)C(O)=N2	Cc1ncc2c(n1)[N-][C-](O)C(O)=N2,Cc1ncc2c(n1)[N-][C@H](O)C([O-])=N2,Cc1ncc2c(n1)N[C@H]([O-])C([O-])=N2,Cc1ncc2c(n1)N[C-](O)C([O-])=N2,Cc1ncc2c(n1)[N-][C@H]([O-])C(O)=N2,Cc1ncc2c(n1)N[C-]([O-])C(O)=N2	mol26239	Cc1ncc2c(n1)NC(O)C(O)=N2
10.0	AttenGpKa training set	-1	-2	Cc1ncnc2c1N=C(O)[C@@H](O)[N-]2,Cc1ncnc2c1N=C(O)[C-](O)N2,Cc1ncnc2c1N=C([O-])[C@@H](O)N2,Cc1ncnc2c1N=C(O)[C@@H]([O-])N2	Cc1ncnc2c1N=C([O-])[C@@H](O)[N-]2,Cc1ncnc2c1N=C([O-])[C@@H]([O-])N2,Cc1ncnc2c1N=C([O-])[C-](O)N2,Cc1ncnc2c1N=C(O)[C@@H]([O-])[N-]2,Cc1ncnc2c1N=C(O)[C-](O)[N-]2,Cc1ncnc2c1N=C(O)[C-]([O-])N2	mol26240	Cc1ncnc2c1N=C(O)C(O)N2
10.0	AttenGpKa training set	-1	-2	C[C@]1([O-])Nc2ncncc2N=C1O,C[C@]1(O)[N-]c2ncncc2N=C1O,C[C@]1(O)Nc2ncncc2N=C1[O-]	C[C@]1([O-])[N-]c2ncncc2N=C1O,C[C@]1(O)[N-]c2ncncc2N=C1[O-],C[C@]1([O-])Nc2ncncc2N=C1[O-]	mol26241	CC1(O)Nc2ncncc2N=C1O
11.4	AttenGpKa training set	-1	-2	C[C@H]1Nc2c(O)ncnc2N=C1[O-],C[C@H]1Nc2c([O-])nc[nH+]c2N=C1[O-],C[C@H]1Nc2c([O-])ncnc2N=C1O,C[C@H]1[NH2+]c2c([O-])ncnc2N=C1[O-]	C[C@H]1Nc2c([O-])ncnc2N=C1[O-]	mol26242	CC1Nc2c(O)ncnc2N=C1O
8.43	AttenGpKa training set	-1	-2	C[C@H]1Nc2c(O)ncnc2N=C1[O-],C[C@H]1Nc2c([O-])nc[nH+]c2N=C1[O-],C[C@H]1Nc2c([O-])ncnc2N=C1O,C[C@H]1[NH2+]c2c([O-])ncnc2N=C1[O-]	C[C@H]1Nc2c([O-])ncnc2N=C1[O-]	mol26242	CC1Nc2c(O)ncnc2N=C1O
11.43	AttenGpKa training set	0	-1	CN1C(=O)N[C@@H]([O-])c2[nH+]ccnc21,CN1C(=O)N[C@@H](O)c2nccnc21,CN1C(=O)N[C@@H]([O-])c2ncc[nH+]c21	CN1C(=O)N[C-](O)c2nccnc21,CN1C(=O)N[C@@H]([O-])c2nccnc21,CN1C(=O)[N-][C@@H](O)c2nccnc21	mol26243	CN1C(=O)NC(O)c2nccnc21
11.01	AttenGpKa training set	-1	-2	CN1C(=O)[N-]c2nccnc2[C@@H]1O,CN1C(=O)Nc2nccnc2[C@@H]1[O-],CN1C(=O)Nc2nccnc2[C-]1O	CN1C(=O)[N-]c2nccnc2[C@@H]1[O-],CN1C(=O)Nc2nccnc2[C-]1[O-],CN1C(=O)[N-]c2nccnc2[C-]1O	mol26244	CN1C(=O)Nc2nccnc2C1O
0.81	AttenGpKa training set	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
2.75	AttenGpKa training set	1	0	[NH3+]c1ncnc2nc(Cl)cnc12,Nc1ncnc2nc(Cl)c[nH+]c12,Nc1[nH+]cnc2nc(Cl)cnc12,Nc1nc[nH+]c2nc(Cl)cnc12,Nc1ncnc2[nH+]c(Cl)cnc12	Nc1ncnc2nc(Cl)cnc12	mol8041	Nc1ncnc2nc(Cl)cnc12
9.34	AttenGpKa training set	0	-1	NC(=O)Nc1[nH+]ccnc1/C=N/[O-],NC(=O)Nc1nccnc1/C=N/O,NC(=O)Nc1ncc[nH+]c1/C=N/[O-]	NC(=O)Nc1nccnc1/C=N/[O-],[NH-]C(=O)Nc1nccnc1/C=N/O,NC(=O)[N-]c1nccnc1/C=N/O	mol26245	NC(=O)Nc1nccnc1/C=N/O
9.72	AttenGpKa training set	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
9.99	AttenGpKa training set	-1	-2	[O-]c1c[nH+]c2c(n1)[C@H]([O-])NC(O)=N2,[O-]C1=Nc2ncc(O)[nH+]c2[C@H]([O-])N1,[O-]c1cnc2c(n1)[C@H](O)NC(O)=N2,[O-]C1=Nc2[nH+]cc([O-])nc2[C@H](O)N1,[O-]C1=Nc2[nH+]cc(O)nc2[C@H]([O-])N1,[O-][C@@H]1NC(O)=Nc2ncc(O)nc21,OC1=Nc2ncc(O)nc2[C-](O)N1,[O-]c1cnc2c(n1)[C@H]([O-])NC(O)=[NH+]2,[O-]C1=Nc2ncc(O)nc2[C@H](O)N1,OC1=Nc2ncc(O)nc2[C@H](O)[N-]1	[O-]c1cnc2c(n1)[C@H](O)[N-]C(O)=N2,[O-]C1=Nc2ncc(O)nc2[C@H]([O-])N1,[O-]C1=Nc2ncc(O)nc2[C@H](O)[N-]1,[O-][C@@H]1[N-]C(O)=Nc2ncc(O)nc21,[O-]c1cnc2c(n1)[C@H]([O-])NC(O)=N2,[O-][C-]1NC(O)=Nc2ncc(O)nc21,[O-]c1cnc2c(n1)[C-](O)NC(O)=N2,OC1=Nc2ncc(O)nc2[C-](O)[N-]1,[O-]C1=Nc2[nH+]cc([O-])nc2[C@H]([O-])N1,[O-]C1=Nc2ncc(O)nc2[C-](O)N1,[O-]C1=Nc2ncc([O-])nc2[C@H](O)N1	mol26246	OC1=Nc2ncc(O)nc2C(O)N1
8.695	AttenGpKa training set	-1	-2	[O-]c1c[nH+]c2c(n1)[C@H]([O-])NC(O)=N2,[O-]C1=Nc2ncc(O)[nH+]c2[C@H]([O-])N1,[O-]c1cnc2c(n1)[C@H](O)NC(O)=N2,[O-]C1=Nc2[nH+]cc([O-])nc2[C@H](O)N1,[O-]C1=Nc2[nH+]cc(O)nc2[C@H]([O-])N1,[O-][C@@H]1NC(O)=Nc2ncc(O)nc21,OC1=Nc2ncc(O)nc2[C-](O)N1,[O-]c1cnc2c(n1)[C@H]([O-])NC(O)=[NH+]2,[O-]C1=Nc2ncc(O)nc2[C@H](O)N1,OC1=Nc2ncc(O)nc2[C@H](O)[N-]1	[O-]c1cnc2c(n1)[C@H](O)[N-]C(O)=N2,[O-]C1=Nc2ncc(O)nc2[C@H]([O-])N1,[O-]C1=Nc2ncc(O)nc2[C@H](O)[N-]1,[O-][C@@H]1[N-]C(O)=Nc2ncc(O)nc21,[O-]c1cnc2c(n1)[C@H]([O-])NC(O)=N2,[O-][C-]1NC(O)=Nc2ncc(O)nc21,[O-]c1cnc2c(n1)[C-](O)NC(O)=N2,OC1=Nc2ncc(O)nc2[C-](O)[N-]1,[O-]C1=Nc2[nH+]cc([O-])nc2[C@H]([O-])N1,[O-]C1=Nc2ncc(O)nc2[C-](O)N1,[O-]C1=Nc2ncc([O-])nc2[C@H](O)N1	mol26246	OC1=Nc2ncc(O)nc2C(O)N1
7.07	AttenGpKa training set	-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
10.08	AttenGpKa training set	-1	-2	[O-][C@H]1Nc2ncnc(O)c2N=C1O,[O-]c1ncnc2c1N=C(O)[C@@H](O)N2,OC1=Nc2c(O)ncnc2N[C-]1O,[O-]C1=Nc2c([O-])nc[nH+]c2N[C@@H]1O,OC1=Nc2c(O)ncnc2[N-][C@@H]1O,[O-]C1=Nc2c([O-])ncnc2[NH2+][C@@H]1O,[O-]C1=Nc2c(O)ncnc2N[C@@H]1O	[O-][C-]1Nc2ncnc(O)c2N=C1O,[O-][C@H]1[N-]c2ncnc(O)c2N=C1O,[O-]C1=Nc2c([O-])ncnc2N[C@@H]1O,[O-]C1=Nc2c(O)ncnc2N[C@@H]1[O-],[O-]c1ncnc2c1N=C(O)[C-](O)N2,[O-]c1ncnc2c1N=C(O)[C@@H](O)[N-]2,[O-]c1ncnc2c1N=C(O)[C@@H]([O-])N2,OC1=Nc2c(O)ncnc2[N-][C-]1O,[O-]C1=Nc2c(O)ncnc2N[C-]1O,[O-]C1=Nc2c(O)ncnc2[N-][C@@H]1O	mol26247	OC1=Nc2c(O)ncnc2NC1O
8.34	AttenGpKa training set	-1	-2	[O-][C@H]1Nc2ncnc(O)c2N=C1O,[O-]c1ncnc2c1N=C(O)[C@@H](O)N2,OC1=Nc2c(O)ncnc2N[C-]1O,[O-]C1=Nc2c([O-])nc[nH+]c2N[C@@H]1O,OC1=Nc2c(O)ncnc2[N-][C@@H]1O,[O-]C1=Nc2c([O-])ncnc2[NH2+][C@@H]1O,[O-]C1=Nc2c(O)ncnc2N[C@@H]1O	[O-][C-]1Nc2ncnc(O)c2N=C1O,[O-][C@H]1[N-]c2ncnc(O)c2N=C1O,[O-]C1=Nc2c([O-])ncnc2N[C@@H]1O,[O-]C1=Nc2c(O)ncnc2N[C@@H]1[O-],[O-]c1ncnc2c1N=C(O)[C-](O)N2,[O-]c1ncnc2c1N=C(O)[C@@H](O)[N-]2,[O-]c1ncnc2c1N=C(O)[C@@H]([O-])N2,OC1=Nc2c(O)ncnc2[N-][C-]1O,[O-]C1=Nc2c(O)ncnc2N[C-]1O,[O-]C1=Nc2c(O)ncnc2[N-][C@@H]1O	mol26247	OC1=Nc2c(O)ncnc2NC1O
11.5	AttenGpKa training set	-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
9.44	AttenGpKa training set	-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
5.51	AttenGpKa training set	1	0	Cc1[nH+]cnc2c1N[C@@H](O)[C@H](O)N2,Cc1ncnc2c1[NH2+][C@@H](O)[C@H](O)N2,Cc1ncnc2c1N[C@@H](O)[C@H](O)[NH2+]2,Cc1nc[nH+]c2c1N[C@@H](O)[C@H](O)N2	Cc1ncnc2c1N[C@@H](O)[C@H](O)N2	mol26248	Cc1ncnc2c1NC(O)C(O)N2
4.17	AttenGpKa training set	1	0	CC(C)(C)c1ncc2ccccc2[nH+]1,CC(C)(C)c1nc2ccccc2c[nH+]1	CC(C)(C)c1ncc2ccccc2n1	mol7842	CC(C)(C)c1ncc2ccccc2n1
4.4	AttenGpKa training set	1	0	Cc1nc2ccccc2c(C(N)=O)[nH+]1,Cc1nc(C(N)=O)c2ccccc2[nH+]1	Cc1nc(C(N)=O)c2ccccc2n1	mol7854	Cc1nc(C(N)=O)c2ccccc2n1
8.75	AttenGpKa training set	0	-1	CCCc1[nH+]cnc2c([O-])cccc12,CCCc1nc[nH+]c2c([O-])cccc12,CCCc1ncnc2c(O)cccc12	CCCc1ncnc2c([O-])cccc12	mol13397	CCCc1ncnc2c(O)cccc12
8.82	AttenGpKa training set	0	-1	CCCc1[nH+]cnc2c([O-])cccc12,CCCc1nc[nH+]c2c([O-])cccc12,CCCc1ncnc2c(O)cccc12	CCCc1ncnc2c([O-])cccc12	mol13397	CCCc1ncnc2c(O)cccc12
9.36	AttenGpKa training set	0	-1	CC(C)(C)[C@H]1NC=Nc2ccccc21	CC(C)(C)[C@H]1[N-]C=Nc2ccccc21	mol4606	CC(C)(C)C1NC=Nc2ccccc21
4.17	AttenGpKa training set	1	0	C[NH2+]c1ncnc2nc(C)c(C)nc12,CNc1[nH+]cnc2nc(C)c(C)nc12,CNc1nc[nH+]c2nc(C)c(C)nc12,CNc1ncnc2nc(C)c(C)[nH+]c12,CNc1ncnc2[nH+]c(C)c(C)nc12	CNc1ncnc2nc(C)c(C)nc12	mol4804	CNc1ncnc2nc(C)c(C)nc12
3.03	AttenGpKa training set	1	0	Cc1nc2nc([NH3+])nc(C)c2nc1C,Cc1nc2c(C)nc(N)nc2[nH+]c1C,Cc1nc2nc(N)nc(C)c2[nH+]c1C,Cc1nc2nc(N)[nH+]c(C)c2nc1C,Cc1nc2[nH+]c(N)nc(C)c2nc1C	Cc1nc2nc(N)nc(C)c2nc1C	mol4742	Cc1nc2nc(N)nc(C)c2nc1C
3.11	AttenGpKa training set	1	0	CCSc1ccc2cnc[nH+]c2c1,CCSc1ccc2c[nH+]cnc2c1	CCSc1ccc2cncnc2c1	mol7905	CCSc1ccc2cncnc2c1
-1.15	AttenGpKa training set	1	0	COc1nc2ccccc2[nH+]c1OC	COc1nc2ccccc2nc1OC	mol4672	COc1nc2ccccc2nc1OC
8.5	AttenGpKa training set	0	-1	Cc1nc2nc(O)nc(C)c2nc1C,Cc1nc2nc([O-])nc(C)c2[nH+]c1C,Cc1nc2c(C)nc([O-])nc2[nH+]c1C	Cc1nc2nc([O-])nc(C)c2nc1C	mol26249	Cc1nc2nc(O)nc(C)c2nc1C
4.7	AttenGpKa training set	1	0	Cc1nc2c(=O)nc[nH+]c-2n(C)c1C,Cc1nc2c(=O)[nH+]cnc-2n(C)c1C,Cc1[nH+]c2c(=O)ncnc-2n(C)c1C	Cc1nc2c(=O)ncnc-2n(C)c1C	mol4793	Cc1nc2c(=O)ncnc-2n(C)c1C
9.46	AttenGpKa training set	0	-1	CC1=Nc2c(nc[nH]c2=O)N(C)[C@@]1(C)O	CC1=Nc2c(nc[n-]c2=O)N(C)[C@@]1(C)O,CC1=Nc2c(nc[nH]c2=O)N(C)[C@@]1(C)[O-]	mol26250	CC1=Nc2c(nc[nH]c2=O)N(C)C1(C)O
10.69	AttenGpKa training set	0	-1	Cc1nc2nc([O-])nc(N)c2[nH+]c1C,Cc1nc2c(N)nc([O-])nc2[nH+]c1C,Cc1nc2nc([O-])nc([NH3+])c2nc1C,Cc1nc2nc(O)nc(N)c2nc1C	Cc1nc2nc([O-])nc(N)c2nc1C	mol4732	Cc1nc2nc(O)nc(N)c2nc1C
3.49	AttenGpKa training set	1	0	Cc1nc2nc(O)nc(N)c2[nH+]c1C,Cc1nc2nc(O)[nH+]c(N)c2nc1C,Cc1[nH+]c2nc([O-])nc(N)c2[nH+]c1C,Cc1nc2nc(O)nc([NH3+])c2nc1C,Cc1nc2nc([O-])nc([NH3+])c2[nH+]c1C,Cc1nc2[nH+]c(O)nc(N)c2nc1C,Cc1nc2c([NH3+])nc([O-])nc2[nH+]c1C,Cc1nc2c(N)nc(O)nc2[nH+]c1C	Cc1nc2nc([O-])nc(N)c2[nH+]c1C,Cc1nc2c(N)nc([O-])nc2[nH+]c1C,Cc1nc2nc([O-])nc([NH3+])c2nc1C,Cc1nc2nc(O)nc(N)c2nc1C	mol4732	Cc1nc2nc(O)nc(N)c2nc1C
-0.05	AttenGpKa training set	1	0	Cc1nc2nc[n+](C)c([O-])c2[nH+]c1C,Cc1nc2nc[n+](C)c(O)c2nc1C,Cc1nc2c([O-])[n+](C)cnc2[nH+]c1C,Cc1nc2[nH+]c[n+](C)c([O-])c2nc1C	Cc1nc2nc[n+](C)c([O-])c2nc1C,[CH2-][n+]1cnc2nc(C)c(C)nc2c1O	mol26253	Cc1nc2nc[n+](C)c(O)c2nc1C
1.73	AttenGpKa training set	1	0	Cc1nc2c([nH+]c1C)c([O-])nc[n+]2C,Cc1nc2c([O-])nc[n+](C)c2[nH+]c1C,Cc1nc2c(O)nc[n+](C)c2nc1C	Cc1nc2c([O-])nc[n+](C)c2nc1C,[CH2-][n+]1cnc(O)c2nc(C)c(C)nc21	mol26254	Cc1nc2c(O)nc[n+](C)c2nc1C
9.31	AttenGpKa training set	-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
5.93	AttenGpKa training set	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
7.41	AttenGpKa training set	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	AttenGpKa training set	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
6.86	AttenGpKa training set	1	0	Nc1nc(N)c2[nH+]c(N)c(N)nc2n1,Nc1nc([NH3+])c2nc(N)c(N)nc2n1,Nc1nc(N)c2nc([NH3+])c(N)nc2n1,Nc1nc2nc([NH3+])nc(N)c2nc1N,Nc1nc(N)c2nc(N)c(N)[nH+]c2n1,Nc1nc(N)c2nc(N)c(N)nc2[nH+]1,Nc1nc2nc(N)c(N)nc2c(N)[nH+]1,Nc1nc(N)c2nc(N)c([NH3+])nc2n1	Nc1nc(N)c2nc(N)c(N)nc2n1	mol4842	Nc1nc(N)c2nc(N)c(N)nc2n1
1.97	AttenGpKa training set	1	0	Cc1nc2c([NH3+])nc[n+](C)c2nc1[O-],Cc1nc2c(N)[nH+]c[n+](C)c2nc1[O-],Cc1nc2c(N)nc[n+](C)c2nc1O,Cc1[nH+]c2c(N)nc[n+](C)c2nc1[O-]	[CH2-][n+]1cnc(N)c2nc(C)c(O)nc21,Cc1nc2c(N)nc[n+](C)c2nc1[O-],Cc1nc2c([NH-])nc[n+](C)c2nc1O	mol26255	Cc1nc2c(N)nc[n+](C)c2nc1O
11.15	AttenGpKa training set	-1	-2	CC1=Nc2cnc(O)nc2N[C@@]1(C)[O-],CC1=Nc2cnc([O-])nc2N[C@@]1(C)O,CC1=Nc2cnc(O)nc2[N-][C@@]1(C)O	CC1=Nc2cnc([O-])nc2[N-][C@@]1(C)O,CC1=Nc2cnc([O-])nc2N[C@@]1(C)[O-],CC1=Nc2cnc(O)nc2[N-][C@@]1(C)[O-]	mol26256	CC1=Nc2cnc(O)nc2NC1(C)O
0.74	AttenGpKa training set	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
5.16	AttenGpKa training set	-1	-2	[S-]c1nc2cncnc2nc1S,[S-]c1nc2ncncc2nc1S,[S-]c1nc2c[nH+]cnc2nc1[S-],[S-]c1nc2cnc[nH+]c2nc1[S-]	[S-]c1nc2cncnc2nc1[S-]	mol8162	Sc1nc2cncnc2nc1S
8.01	AttenGpKa training set	0	-1	[S-]c1nc2c[nH+]cnc2nc1S,Sc1nc2cncnc2nc1S,[S-]c1nc2c[nH+]c[nH+]c2nc1[S-],[S-]c1nc2[nH+]cncc2nc1S,[S-]c1nc2cnc[nH+]c2nc1S,[S-]c1nc2cncnc2[nH+]c1S,[S-]c1nc2ncncc2[nH+]c1S,[S-]c1nc2nc[nH+]cc2nc1S	[S-]c1nc2cncnc2nc1S,[S-]c1nc2ncncc2nc1S,[S-]c1nc2c[nH+]cnc2nc1[S-],[S-]c1nc2cnc[nH+]c2nc1[S-]	mol8162	Sc1nc2cncnc2nc1S
9.99	AttenGpKa training set	-1	-2	Nc1nc(O)c2c(n1)N[C@H]([O-])C(O)=N2,Nc1nc([O-])c2c(n1)N[C@H](O)C(O)=N2,[NH-]c1nc(O)c2c(n1)N[C@H](O)C(O)=N2,Nc1nc([O-])c2c(n1)[NH2+][C@H](O)C([O-])=N2,[NH3+]c1nc([O-])c2c(n1)N[C@H](O)C([O-])=N2,Nc1nc([O-])c2c([nH+]1)N[C@H](O)C([O-])=N2,Nc1nc(O)c2c(n1)N[C-](O)C(O)=N2,Nc1nc(O)c2c(n1)N[C@H](O)C([O-])=N2,Nc1nc(O)c2c(n1)[N-][C@H](O)C(O)=N2	Nc1nc([O-])c2c(n1)N[C@H]([O-])C(O)=N2,[NH-]c1nc(O)c2c(n1)N[C-](O)C(O)=N2,Nc1nc(O)c2c(n1)N[C@H]([O-])C([O-])=N2,Nc1nc([O-])c2c(n1)N[C-](O)C(O)=N2,[NH-]c1nc(O)c2c(n1)N[C@H]([O-])C(O)=N2,Nc1nc(O)c2c(n1)[N-][C@H](O)C([O-])=N2,Nc1nc(O)c2c(n1)[N-][C@H]([O-])C(O)=N2,Nc1nc(O)c2c(n1)N[C-]([O-])C(O)=N2,[NH-]c1nc([O-])c2c(n1)N[C@H](O)C(O)=N2,Nc1nc(O)c2c(n1)[N-][C-](O)C(O)=N2,Nc1nc(O)c2c(n1)N[C-](O)C([O-])=N2,Nc1nc([O-])c2c(n1)[N-][C@H](O)C(O)=N2,[NH-]c1nc(O)c2c(n1)[N-][C@H](O)C(O)=N2,Nc1nc([O-])c2c(n1)N[C@H](O)C([O-])=N2,[NH-]c1nc(O)c2c(n1)N[C@H](O)C([O-])=N2	mol26257	Nc1nc(O)c2c(n1)NC(O)C(O)=N2
8.65	AttenGpKa training set	0	-1	Nc1nc(O)c2c(n1)[NH2+][C@H](O)C([O-])=N2,Nc1nc([O-])c2c(n1)[NH2+][C@H](O)C(O)=N2,Nc1nc([O-])c2c([nH+]1)[NH2+][C@H](O)C([O-])=N2,Nc1nc([O-])c2c(n1)N[C@H](O)C(O)=[NH+]2,Nc1nc(O)c2c(n1)N[C@H](O)C(O)=N2,[NH3+]c1nc([O-])c2c(n1)N[C@H](O)C(O)=N2,Nc1nc([O-])c2c([nH+]1)N[C@H](O)C(O)=N2,Nc1nc(O)c2c([nH+]1)N[C@H](O)C([O-])=N2,[NH3+]c1nc(O)c2c(n1)N[C@H](O)C([O-])=N2,Nc1nc2c(c(O)[nH+]1)N=C([O-])[C@@H](O)N2,[NH3+]c1nc([O-])c2c([nH+]1)N[C@H](O)C([O-])=N2,[NH3+]c1nc([O-])c2c(n1)[NH2+][C@H](O)C([O-])=N2	Nc1nc(O)c2c(n1)N[C@H]([O-])C(O)=N2,Nc1nc([O-])c2c(n1)N[C@H](O)C(O)=N2,[NH-]c1nc(O)c2c(n1)N[C@H](O)C(O)=N2,Nc1nc([O-])c2c(n1)[NH2+][C@H](O)C([O-])=N2,[NH3+]c1nc([O-])c2c(n1)N[C@H](O)C([O-])=N2,Nc1nc([O-])c2c([nH+]1)N[C@H](O)C([O-])=N2,Nc1nc(O)c2c(n1)N[C-](O)C(O)=N2,Nc1nc(O)c2c(n1)N[C@H](O)C([O-])=N2,Nc1nc(O)c2c(n1)[N-][C@H](O)C(O)=N2	mol26257	Nc1nc(O)c2c(n1)NC(O)C(O)=N2
3.06	AttenGpKa training set	1	0	Clc1cc(Cl)c2nc[nH+]cc2c1,Clc1cc(Cl)c2[nH+]cncc2c1	Clc1cc(Cl)c2ncncc2c1	mol4612	Clc1cc(Cl)c2ncncc2c1
3.9	AttenGpKa training set	1	0	FC(F)(F)c1ccc2cnc[nH+]c2c1,FC(F)(F)c1ccc2c[nH+]cnc2c1	FC(F)(F)c1ccc2cncnc2c1	mol7927	FC(F)(F)c1ccc2cncnc2c1
3.2	AttenGpKa training set	1	0	FC(F)(F)c1cccc2nc[nH+]cc12,FC(F)(F)c1cccc2[nH+]cncc12	FC(F)(F)c1cccc2ncncc12	mol7925	FC(F)(F)c1cccc2ncncc12
2.38	AttenGpKa training set	1	0	FC(F)(F)c1cccc2cnc[nH+]c12,FC(F)(F)c1cccc2c[nH+]cnc12	FC(F)(F)c1cccc2cncnc12	mol7928	FC(F)(F)c1cccc2cncnc12
3.96	AttenGpKa training set	1	0	FC(F)(F)c1ccc2nc[nH+]cc2c1,FC(F)(F)c1ccc2[nH+]cncc2c1	FC(F)(F)c1ccc2ncncc2c1	mol7926	FC(F)(F)c1ccc2ncncc2c1
4.2	AttenGpKa training set	1	0	Cc1ccc2[nH+]c(C)nc(C(N)=O)c2c1,Cc1ccc2nc(C)[nH+]c(C(N)=O)c2c1	Cc1ccc2nc(C)nc(C(N)=O)c2c1	mol7851	Cc1ccc2nc(C)nc(C(N)=O)c2c1
4.84	AttenGpKa training set	1	0	Cc1nc2nc[nH+]c(N(C)C)c2nc1C,Cc1nc2ncnc([NH+](C)C)c2nc1C,Cc1nc2c(N(C)C)ncnc2[nH+]c1C,Cc1nc2ncnc(N(C)C)c2[nH+]c1C,Cc1nc2[nH+]cnc(N(C)C)c2nc1C	Cc1nc2ncnc(N(C)C)c2nc1C	mol4801	Cc1nc2ncnc(N(C)C)c2nc1C
8.04	AttenGpKa training set	0	-1	CCc1nc2cnc([O-])nc2[nH+]c1CC,CCc1nc2cnc(O)nc2nc1CC,CCc1nc2nc([O-])ncc2[nH+]c1CC	CCc1nc2cnc([O-])nc2nc1CC	mol26260	CCc1nc2cnc(O)nc2nc1CC
11.9	AttenGpKa training set	1	0	Cc1nc2c(N)nc(=N)n(C)c2[nH+]c1C,Cc1nc2c([nH+]c1C)c(N)nc(=N)n2C,Cc1nc2c(N)nc(=[NH2+])n(C)c2nc1C,Cc1nc2c(N)[nH+]c(=N)n(C)c2nc1C,Cc1nc2c([NH3+])nc(=N)n(C)c2nc1C	Cc1nc2c(N)nc(=N)n(C)c2nc1C	mol4713	Cc1nc2c(N)nc(=N)n(C)c2nc1C
4.21	AttenGpKa training set	1	0	Cc1nc2ccc(F)cc2c(C(N)=O)[nH+]1,Cc1nc(C(N)=O)c2cc(F)ccc2[nH+]1	Cc1nc(C(N)=O)c2cc(F)ccc2n1	mol7853	Cc1nc(C(N)=O)c2cc(F)ccc2n1
2.61	AttenGpKa training set	1	0	CNc1ncnc2c1nc(C)c(=[OH+])n2C,C[NH2+]c1ncnc2c1nc(C)c(=O)n2C,CNc1ncnc2c1[nH+]c(C)c(=O)n2C,CNc1[nH+]cnc2c1nc(C)c(=O)n2C,CNc1nc[nH+]c2c1nc(C)c(=O)n2C	CNc1ncnc2c1nc(C)c(=O)n2C	mol26263	CNc1ncnc2c1nc(C)c(=O)n2C
3.66	AttenGpKa training set	1	0	Cc1nc2c(N)nc(=O)n(C)c2[nH+]c1C,Cc1nc2c([NH3+])nc(=O)n(C)c2nc1C,Cc1nc2c([nH+]c1C)c(N)nc(=O)n2C,Cc1nc2c(N)[nH+]c(=O)n(C)c2nc1C	Cc1nc2c(N)nc(=O)n(C)c2nc1C	mol4722	Cc1nc2c(N)nc(=O)n(C)c2nc1C
2.71	AttenGpKa training set	1	0	CNc1ncc2nc(C)c(=[OH+])n(C)c2n1,CNc1nc2c(c[nH+]1)nc(C)c(=O)n2C,CNc1ncc2[nH+]c(C)c(=O)n(C)c2n1,C[NH2+]c1ncc2nc(C)c(=O)n(C)c2n1,CNc1ncc2nc(C)c(=O)n(C)c2[nH+]1	CNc1ncc2nc(C)c(=O)n(C)c2n1	mol26264	CNc1ncc2nc(C)c(=O)n(C)c2n1
11.43	AttenGpKa training set	1	0	CN[C@H]1[NH+]=CN(C)c2nc(C)c(C)nc21,CN[C@H]1N=CN(C)c2[nH+]c(C)c(C)nc21,CN[C@H]1N=CN(C)c2nc(C)c(C)[nH+]c21,C[NH2+][C@H]1N=CN(C)c2nc(C)c(C)nc21	CN[C@H]1N=CN(C)c2nc(C)c(C)nc21	mol26265	CNC1N=CN(C)c2nc(C)c(C)nc21
6.64	AttenGpKa training set	1	0	C[NH2+]c1ncnc2c1N=C(C)[C@H](C)N2C,CNc1[nH+]cnc2c1N=C(C)[C@H](C)N2C,CNc1ncnc2c1[NH+]=C(C)[C@H](C)N2C,CNc1ncnc2c1N=C(C)[C@H](C)[NH+]2C,CNc1nc[nH+]c2c1N=C(C)[C@H](C)N2C	CNc1ncnc2c1N=C(C)[C@H](C)N2C	mol26266	CNc1ncnc2c1N=C(C)C(C)N2C
6.07	AttenGpKa training set	1	0	CNc1ncc2c(n1)[NH+](C)[C@H](C)C(C)=N2,CNc1nc2c(c[nH+]1)N=C(C)[C@@H](C)N2C,CNc1ncc2c(n1)N(C)[C@H](C)C(C)=[NH+]2,CNc1ncc2c([nH+]1)N(C)[C@H](C)C(C)=N2,C[NH2+]c1ncc2c(n1)N(C)[C@H](C)C(C)=N2	CNc1ncc2c(n1)N(C)[C@H](C)C(C)=N2	mol26267	CNc1ncc2c(n1)N(C)C(C)C(C)=N2
9.863333333	AttenGpKa training set	0	-1	Cc1[nH+]c2c(=O)nc([O-])nc-2n(C)c1C,Cc1nc2c(=O)nc(O)nc-2n(C)c1C	Cc1nc2c(=O)nc([O-])nc-2n(C)c1C	mol4775	Cc1nc2c(=O)nc(O)nc-2n(C)c1C
0.85	AttenGpKa training set	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
9.06	AttenGpKa training set	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
3.76	AttenGpKa training set	1	0	CCOC(=O)C1=Nc2[nH+]ccnc2CN1,CCOC(=O)C1=Nc2ncc[nH+]c2CN1,CCOC(=O)C1=[NH+]c2nccnc2CN1,CCOC(=[OH+])C1=Nc2nccnc2CN1	CCOC(=O)C1=Nc2nccnc2CN1	mol26268	CCOC(=O)C1=Nc2nccnc2CN1
3.66	AttenGpKa training set	1	0	Cc1nc2c([nH+]c1C)c(N)nc([O-])[n+]2C,Cc1nc2c(N)nc(O)[n+](C)c2nc1C,Cc1nc2c(N)nc([O-])[n+](C)c2[nH+]c1C,Cc1nc2c([NH3+])nc([O-])[n+](C)c2nc1C	[CH2-][n+]1c(O)nc(N)c2nc(C)c(C)nc21,Cc1nc2c([NH-])nc(O)[n+](C)c2nc1C,Cc1nc2c(N)nc([O-])[n+](C)c2nc1C	mol26269	Cc1nc2c(N)nc(O)[n+](C)c2nc1C
6.43	AttenGpKa training set	1	0	CO[C@@H]1NC=[NH+]c2cccc([N+](=O)[O-])c21	CO[C@@H]1NC=Nc2cccc([N+](=O)[O-])c21	mol26270	COC1NC=Nc2cccc([N+](=O)[O-])c21
7.02	AttenGpKa training set	1	0	CO[C@@H]1NC=[NH+]c2ccc([N+](=O)[O-])cc21	CO[C@@H]1NC=Nc2ccc([N+](=O)[O-])cc21	mol26271	COC1NC=Nc2ccc([N+](=O)[O-])cc21
6.0	AttenGpKa training set	1	0	CO[C@@H]1NC=[NH+]c2c1cccc2[N+](=O)[O-]	CO[C@@H]1NC=Nc2c1cccc2[N+](=O)[O-]	mol26272	COC1NC=Nc2c1cccc2[N+](=O)[O-]
10.05	AttenGpKa training set	-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
6.69	AttenGpKa training set	-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
3.0	AttenGpKa training set	1	0	O=C(O)c1[nH+]c2c(=O)nc[nH]c2[nH]c1=O,O=C(O)c1nc2c(=O)[nH+]c[nH]c2[nH]c1=O,O=C([O-])c1[nH+]c2c(=O)[nH+]c[nH]c2[nH]c1=O	O=C(O)c1nc2c(=O)nc[nH]c2[nH]c1=O,O=C([O-])c1[nH+]c2c(=O)nc[nH]c2[nH]c1=O,O=C([O-])c1nc2c(=O)[nH+]c[nH]c2[nH]c1=O	mol10046	O=C(O)c1nc2c(=O)nc[nH]c2[nH]c1=O
6.15	AttenGpKa training set	0	-1	Cc1nc2cnc(=S)[nH]c2n(C)c1=O	Cc1nc2cnc(=S)[n-]c2n(C)c1=O	mol10777	Cc1nc2cnc(=S)[nH]c2n(C)c1=O
13.2	AttenGpKa training set	-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
4.26	AttenGpKa training set	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
4.14	AttenGpKa training set	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
7.25	AttenGpKa training set	1	0	NC1=Nc2[nH+]ccnc2[C@@H](C[N+](=O)[O-])N1,NC1=Nc2ncc[nH+]c2[C@@H](C[N+](=O)[O-])N1,NC1=[NH+]c2nccnc2[C@@H](C[N+](=O)[O-])N1	NC1=Nc2nccnc2[C@@H](C[N+](=O)[O-])N1	mol8069	NC1=Nc2nccnc2C(C[N+](=O)[O-])N1
3.99	AttenGpKa training set	1	0	c1ccc(-c2ncc3nccnc3[nH+]2)cc1,c1ccc(-c2ncc3ncc[nH+]c3n2)cc1,c1ccc(-c2nc3nccnc3c[nH+]2)cc1,c1ccc(-c2ncc3[nH+]ccnc3n2)cc1	c1ccc(-c2ncc3nccnc3n2)cc1	mol26273	c1ccc(-c2ncc3nccnc3n2)cc1
11.5	AttenGpKa training set	-1	-2	CC1=Nc2c(C)nc(O)nc2[N-][C@@]1(C)O,CC1=Nc2c(C)nc(O)nc2N[C@@]1(C)[O-],CC1=Nc2c(C)nc([O-])nc2N[C@@]1(C)O	CC1=Nc2c(C)nc([O-])nc2[N-][C@@]1(C)O,CC1=Nc2c(C)nc(O)nc2[N-][C@@]1(C)[O-],CC1=Nc2c(C)nc([O-])nc2N[C@@]1(C)[O-]	mol26274	CC1=Nc2c(C)nc(O)nc2NC1(C)O
3.31	AttenGpKa training set	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
6.15	AttenGpKa training set	1	0	CO[C@H]1NC=[NH+]c2cc([N+](=O)[O-])ccc21	CO[C@H]1NC=Nc2cc([N+](=O)[O-])ccc21	mol26275	COC1NC=Nc2cc([N+](=O)[O-])ccc21
7.1	AttenGpKa training set	0	-1	O=S(=O)([O-])[C@@H]1NC=[NH+]c2ccccc21,O=S(=O)(O)[C@@H]1NC=Nc2ccccc21	O=S(=O)(O)[C@@H]1[N-]C=Nc2ccccc21,O=S(=O)(O)[C-]1NC=Nc2ccccc21,O=S(=O)([O-])[C@@H]1NC=Nc2ccccc21	mol26276	O=S(=O)(O)C1NC=Nc2ccccc21
10.74	AttenGpKa training set	0	-1	O=c1[nH]c(N2CCCC2)nc2ccccc12	O=c1[n-]c(N2CCCC2)nc2ccccc12	mol26277	O=c1[nH]c(N2CCCC2)nc2ccccc12
4.68	AttenGpKa training set	1	0	[OH+]=c1[nH]c(N2CCCC2)nc2ccccc12,O=c1[nH]c(N2CCCC2)[nH+]c2ccccc12,O=c1[nH]c([NH+]2CCCC2)nc2ccccc12	O=c1[nH]c(N2CCCC2)nc2ccccc12	mol26277	O=c1[nH]c(N2CCCC2)nc2ccccc12
12.75	AttenGpKa training set	0	-1	O=c1nc(N2CCCC2)c2ccccc2[nH]1	O=c1nc(N2CCCC2)c2ccccc2[n-]1	mol26278	O=c1nc(N2CCCC2)c2ccccc2[nH]1
7.44	AttenGpKa training set	1	0	[OH+]=c1nc(N2CCCC2)c2ccccc2[nH]1,O=c1[nH]c2ccccc2c(N2CCCC2)[nH+]1,O=c1nc([NH+]2CCCC2)c2ccccc2[nH]1	O=c1nc(N2CCCC2)c2ccccc2[nH]1	mol26278	O=c1nc(N2CCCC2)c2ccccc2[nH]1
2.11	AttenGpKa training set	1	0	[OH+]=c1nc(N2CCCC2)c2ccccc2[nH]1,O=c1[nH]c2ccccc2c(N2CCCC2)[nH+]1,O=c1nc([NH+]2CCCC2)c2ccccc2[nH]1	O=c1nc(N2CCCC2)c2ccccc2[nH]1	mol26278	O=c1nc(N2CCCC2)c2ccccc2[nH]1
10.12	AttenGpKa training set	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
0.9	AttenGpKa training set	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
10.57	AttenGpKa training set	0	-1	O=c1nc(-c2ccccc2)c2ccccc2[nH]1	O=c1nc(-c2ccccc2)c2ccccc2[n-]1	mol26282	O=c1nc(-c2ccccc2)c2ccccc2[nH]1
1.87	AttenGpKa training set	1	0	[OH+]=c1nc(-c2ccccc2)c2ccccc2[nH]1,O=c1[nH]c2ccccc2c(-c2ccccc2)[nH+]1	O=c1nc(-c2ccccc2)c2ccccc2[nH]1	mol26282	O=c1nc(-c2ccccc2)c2ccccc2[nH]1
9.49	AttenGpKa training set	0	-1	O=c1[nH]c(-c2ccccc2)nc2ccccc12	O=c1[n-]c(-c2ccccc2)nc2ccccc12	mol26283	O=c1[nH]c(-c2ccccc2)nc2ccccc12
2.43	AttenGpKa training set	1	0	[OH+]=c1[nH]c(-c2ccccc2)nc2ccccc12,O=c1[nH]c(-c2ccccc2)[nH+]c2ccccc12	O=c1[nH]c(-c2ccccc2)nc2ccccc12	mol26283	O=c1[nH]c(-c2ccccc2)nc2ccccc12
3.3	AttenGpKa training set	1	0	Cc1nc(-c2ccccc2)[nH+]c2nccnc12,Cc1nc(-c2ccccc2)nc2ncc[nH+]c12,Cc1nc(-c2ccccc2)nc2[nH+]ccnc12,Cc1[nH+]c(-c2ccccc2)nc2nccnc12	Cc1nc(-c2ccccc2)nc2nccnc12	mol26284	Cc1nc(-c2ccccc2)nc2nccnc12
2.52	AttenGpKa training set	1	0	Cc1cnc2cnc(-c3ccccc3)[nH+]c2n1,Cc1c[nH+]c2cnc(-c3ccccc3)nc2n1,Cc1cnc2c[nH+]c(-c3ccccc3)nc2n1,Cc1cnc2cnc(-c3ccccc3)nc2[nH+]1	Cc1cnc2cnc(-c3ccccc3)nc2n1	mol26285	Cc1cnc2cnc(-c3ccccc3)nc2n1
1.53	AttenGpKa training set	1	0	CNc1[nH+]cnc2c1[n+](C)c([O-])c(=O)n2C,C[NH2+]c1ncnc2c1[n+](C)c([O-])c(=O)n2C,CNc1ncnc2c1[n+](C)c(O)c(=O)n2C,CNc1nc[nH+]c2c1[n+](C)c([O-])c(=O)n2C	CNc1ncnc2c1[n+](C)c([O-])c(=O)n2C,[CH2-][n+]1c(O)c(=O)n(C)c2ncnc(NC)c21,C[N-]c1ncnc2c1[n+](C)c(O)c(=O)n2C	mol26286	CNc1ncnc2c1[n+](C)c(O)c(=O)n2C
10.92	AttenGpKa training set	-1	-2	CCC1=Nc2cnc(O)nc2[N-][C@]1(O)CC,CCC1=Nc2cnc([O-])nc2N[C@]1(O)CC,CCC1=Nc2cnc(O)nc2N[C@]1([O-])CC	CCC1=Nc2cnc(O)nc2[N-][C@]1([O-])CC,CCC1=Nc2cnc([O-])nc2N[C@]1([O-])CC,CCC1=Nc2cnc([O-])nc2[N-][C@]1(O)CC	mol26287	CCC1=Nc2cnc(O)nc2NC1(O)CC
8.52	AttenGpKa training set	0	-1	O=c1[nH]c(-c2ccncc2)nc2ccccc12	O=c1[n-]c(-c2ccncc2)nc2ccccc12	mol26288	O=c1[nH]c(-c2ccncc2)nc2ccccc12
3.33	AttenGpKa training set	1	0	O=c1[nH]c(-c2cc[nH+]cc2)nc2ccccc12,[OH+]=c1[nH]c(-c2ccncc2)nc2ccccc12,O=c1[nH]c(-c2ccncc2)[nH+]c2ccccc12	O=c1[nH]c(-c2ccncc2)nc2ccccc12	mol26288	O=c1[nH]c(-c2ccncc2)nc2ccccc12
11.0	AttenGpKa training set	-2	-3	O=C([O-])C[C@H]1Nc2c([n-]cnc2=O)NC1=O	O=C([O-])C[C@H]1Nc2c([n-]cnc2=O)[N-]C1=O	mol10619	O=C(O)CC1Nc2c([nH]cnc2=O)NC1=O
8.59	AttenGpKa training set	-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
4.49	AttenGpKa training set	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
7.48	AttenGpKa training set	0	-1	Oc1nc(-c2ccccc2)nc2nccnc12,[O-]c1nc(-c2ccccc2)[nH+]c2nccnc12,[O-]c1nc(-c2ccccc2)nc2[nH+]ccnc12,[O-]c1nc(-c2ccccc2)nc2ncc[nH+]c12	[O-]c1nc(-c2ccccc2)nc2nccnc12	mol26289	Oc1nc(-c2ccccc2)nc2nccnc12
6.07	AttenGpKa training set	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
4.99	AttenGpKa training set	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	AttenGpKa training set	0	-1	Cn1cc(C(=O)O)nc2c(=O)n(C)c(=O)nc1-2,Cn1cc(C(=O)[O-])[nH+]c2c(=O)n(C)c(=O)nc1-2,Cn1cc(C(=O)[O-])nc2c(=O)n(C)c(=O)[nH+]c1-2	Cn1cc(C(=O)[O-])nc2c(=O)n(C)c(=O)nc1-2	mol26292	Cn1cc(C(=O)O)nc2c(=O)n(C)c(=O)nc1-2
3.2	AttenGpKa training set	0	-1	Cn1c(=O)c2nc(C(=O)O)cnc2n(C)c1=O,Cn1c(=O)c2[nH+]c(C(=O)[O-])cnc2n(C)c1=O,Cn1c(=O)c2nc(C(=O)[O-])c[nH+]c2n(C)c1=O	Cn1c(=O)c2nc(C(=O)[O-])cnc2n(C)c1=O	mol26293	Cn1c(=O)c2nc(C(=O)O)cnc2n(C)c1=O
9.35	AttenGpKa training set	-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
0.5	AttenGpKa training set	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
1.4	AttenGpKa training set	1	0	Cc1cnc2c(C)nc(-c3ccccc3)nc2[nH+]1,Cc1c[nH+]c2c(C)nc(-c3ccccc3)nc2n1,Cc1cnc2c(C)[nH+]c(-c3ccccc3)nc2n1,Cc1cnc2c(C)nc(-c3ccccc3)[nH+]c2n1	Cc1cnc2c(C)nc(-c3ccccc3)nc2n1	mol26294	Cc1cnc2c(C)nc(-c3ccccc3)nc2n1
1.92	AttenGpKa training set	1	0	Cc1nc2cnc(-c3ccccc3)nc2[nH+]c1C,Cc1nc2c[nH+]c(-c3ccccc3)nc2nc1C,Cc1nc2cnc(-c3ccccc3)[nH+]c2nc1C,Cc1nc2nc(-c3ccccc3)ncc2[nH+]c1C	Cc1nc2cnc(-c3ccccc3)nc2nc1C	mol26295	Cc1nc2cnc(-c3ccccc3)nc2nc1C
13.15	AttenGpKa training set	-2	-3	Cc1nc2c(=O)[n-]c(=O)[n-]c2n(CCO)c1=O	Cc1nc2c(=O)[n-]c(=O)[n-]c2n(CC[O-])c1=O	mol8196	Cc1nc2c(=O)[nH]c(=O)[nH]c2n(CCO)c1=O
4.0	AttenGpKa training set	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
7.72	AttenGpKa training set	0	-1	Cc1cnc2c([O-])nc(-c3ccccc3)[nH+]c2n1,Cc1cnc2c(O)nc(-c3ccccc3)nc2n1,Cc1cnc2c([O-])nc(-c3ccccc3)nc2[nH+]1,Cc1c[nH+]c2c([O-])nc(-c3ccccc3)nc2n1	Cc1cnc2c([O-])nc(-c3ccccc3)nc2n1	mol26296	Cc1cnc2c(O)nc(-c3ccccc3)nc2n1
0.79	AttenGpKa training set	1	0	O=c1cnc2c[nH+]cnc2n1Cc1ccccc1,O=c1c[nH+]c2cncnc2n1Cc1ccccc1,O=c1cnc2cnc[nH+]c2n1Cc1ccccc1	O=c1cnc2cncnc2n1Cc1ccccc1	mol8104	O=c1cnc2cncnc2n1Cc1ccccc1
2.39	AttenGpKa training set	1	0	CC(C)c1nc2cnc(=O)[nH+]c-2n(C)c1C(C)C,CC(C)c1nc2cnc(=[OH+])nc-2n(C)c1C(C)C,CC(C)c1nc2c[nH+]c(=O)nc-2n(C)c1C(C)C,CC(C)c1[nH+]c2cnc(=O)nc-2n(C)c1C(C)C	CC(C)c1nc2cnc(=O)nc-2n(C)c1C(C)C	mol26301	CC(C)c1nc2cnc(=O)nc-2n(C)c1C(C)C
8.02	AttenGpKa training set	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
9.62	AttenGpKa training set	-1	-2	CCOC(=O)Cc1nc2c([O-])ncnc2nc1O,CCOC(=O)Cc1nc2c([O-])nc[nH+]c2nc1[O-],CCOC(=O)Cc1[nH+]c2c([O-])ncnc2nc1[O-],CCOC(=O)Cc1nc2c(O)ncnc2nc1[O-],CCOC(=O)[CH-]c1nc2c(O)ncnc2nc1O	CCOC(=O)Cc1nc2c([O-])ncnc2nc1[O-],CCOC(=O)[CH-]c1nc2c(O)ncnc2nc1[O-],CCOC(=O)[CH-]c1nc2c([O-])ncnc2nc1O	mol26303	CCOC(=O)Cc1nc2c(O)ncnc2nc1O
6.23	AttenGpKa training set	0	-1	CCOC(=O)Cc1nc2c(O)[nH+]cnc2nc1[O-],CCOC(=O)Cc1[nH+]c2c([O-])ncnc2nc1O,CCOC(=O)Cc1[nH+]c2c(O)ncnc2nc1[O-],CCOC(=O)Cc1nc2c([O-])nc[nH+]c2nc1O,CCOC(=O)Cc1nc2c([O-])ncnc2[nH+]c1O,CCOC(=O)Cc1nc2c(O)ncnc2nc1O,CCOC(=O)Cc1nc2c(O)nc[nH+]c2nc1[O-],CCOC(=O)Cc1[nH+]c2c([O-])nc[nH+]c2nc1[O-]	CCOC(=O)Cc1nc2c([O-])ncnc2nc1O,CCOC(=O)Cc1nc2c([O-])nc[nH+]c2nc1[O-],CCOC(=O)Cc1[nH+]c2c([O-])ncnc2nc1[O-],CCOC(=O)Cc1nc2c(O)ncnc2nc1[O-],CCOC(=O)[CH-]c1nc2c(O)ncnc2nc1O	mol26303	CCOC(=O)Cc1nc2c(O)ncnc2nc1O
8.15	AttenGpKa training set	0	-1	Cc1nc2c([O-])nc(-c3ccccc3)nc2[nH+]c1C,Cc1nc2[nH+]c(-c3ccccc3)nc([O-])c2nc1C,Cc1nc2nc(-c3ccccc3)nc(O)c2nc1C,Cc1nc2nc(-c3ccccc3)nc([O-])c2[nH+]c1C	Cc1nc2nc(-c3ccccc3)nc([O-])c2nc1C	mol26309	Cc1nc2nc(-c3ccccc3)nc(O)c2nc1C
7.23	AttenGpKa training set	0	-1	Cn1c(=O)c(-c2ccccc2)nc2cnc(O)nc21,Cn1c(=O)c(-c2ccccc2)[nH+]c2cnc([O-])nc21	Cn1c(=O)c(-c2ccccc2)nc2cnc([O-])nc21	mol26310	Cn1c(=O)c(-c2ccccc2)nc2cnc(O)nc21
2.61	AttenGpKa training set	1	0	Cn1c(=O)c(-c2ccccc2)nc2cnc([OH2+])nc21,Cn1c(=O)c(-c2ccccc2)nc2c[nH+]c(O)nc21,Cn1c(=O)c(-c2ccccc2)[nH+]c2cnc(O)nc21,Cn1c(=[OH+])c(-c2ccccc2)nc2cnc(O)nc21,Cn1c(=O)c(-c2ccccc2)nc2cnc(O)[nH+]c21	Cn1c(=O)c(-c2ccccc2)nc2cnc(O)nc21,Cn1c(=O)c(-c2ccccc2)[nH+]c2cnc([O-])nc21	mol26310	Cn1c(=O)c(-c2ccccc2)nc2cnc(O)nc21
8.54	AttenGpKa training set	0	-1	NC1=Nc2ncc[nH+]c2[C@@H](c2c([O-])ncnc2O)N1,NC1=Nc2[nH+]cc[nH+]c2[C@@H](c2c([O-])ncnc2[O-])N1,NC1=Nc2nccnc2[C@@H](c2c(O)ncnc2O)N1,NC1=Nc2[nH+]ccnc2[C@@H](c2c([O-])ncnc2O)N1,NC1=[NH+]c2nccnc2[C@@H](c2c([O-])ncnc2O)N1,NC1=[NH+]c2ncc[nH+]c2[C@@H](c2c([O-])ncnc2[O-])N1,NC1=[NH+]c2[nH+]ccnc2[C@@H](c2c([O-])ncnc2[O-])N1,NC1=Nc2nccnc2[C@@H](c2c([O-])nc[nH+]c2O)N1	NC1=Nc2[nH+]ccnc2[C@@H](c2c([O-])ncnc2[O-])N1,NC1=Nc2ncc[nH+]c2[C@@H](c2c([O-])ncnc2[O-])N1,NC1=Nc2nccnc2[C@@H](c2c([O-])ncnc2O)N1,NC1=[NH+]c2nccnc2[C@@H](c2c([O-])ncnc2[O-])N1	mol8046	NC1=Nc2nccnc2C(c2c(O)ncnc2O)N1
3.5	AttenGpKa training set	3	2	NC1=[NH+][C@@H]2OC(c3ccc(Cl)cc3)=[NH+][C@@H]2C(N)=[NH+]1	NC1=N[C@@H]2OC(c3ccc(Cl)cc3)=[NH+][C@@H]2C(N)=[NH+]1,NC1=[NH+][C@@H]2OC(c3ccc(Cl)cc3)=N[C@@H]2C(N)=[NH+]1,NC1=NC(N)=[NH+][C@@H]2OC(c3ccc(Cl)cc3)=[NH+][C@H]12	mol26315	NC1=NC2OC(c3ccc(Cl)cc3)=NC2C(N)=N1
6.98	AttenGpKa training set	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
2.42	AttenGpKa training set	1	0	CNc1ncc2nc(-c3ccccc3)c(=[OH+])n(C)c2n1,C[NH2+]c1ncc2nc(-c3ccccc3)c(=O)n(C)c2n1,CNc1ncc2nc(-c3ccccc3)c(=O)n(C)c2[nH+]1,CNc1nc2c(c[nH+]1)nc(-c1ccccc1)c(=O)n2C,CNc1ncc2[nH+]c(-c3ccccc3)c(=O)n(C)c2n1	CNc1ncc2nc(-c3ccccc3)c(=O)n(C)c2n1	mol26323	CNc1ncc2nc(-c3ccccc3)c(=O)n(C)c2n1
4.9	AttenGpKa training set	2	1	CC1=C(Cc2ccccc2)S[C@@H]2[NH+]=C(N)[NH+]=C(N)[C@H]12	CC1=C(Cc2ccccc2)S[C@@H]2[NH+]=C(N)N=C(N)[C@H]12,CC1=C(Cc2ccccc2)S[C@@H]2N=C(N)[NH+]=C(N)[C@H]12	mol26324	CC1=C(Cc2ccccc2)SC2N=C(N)N=C(N)C12
8.44	AttenGpKa training set	0	-1	NC1=[NH+]c2ncc[nH+]c2[C@H](c2c([O-])nc(O)nc2[O-])N1,NC1=Nc2[nH+]cc[nH+]c2[C@H](c2c([O-])nc([O-])nc2O)N1,NC1=Nc2ncc[nH+]c2[C@H](c2c(O)nc([O-])nc2O)N1,NC1=Nc2ncc[nH+]c2[C@H](c2c([O-])nc(O)nc2O)N1,NC1=Nc2nccnc2[C@H](c2c([O-])nc(O)[nH+]c2O)N1,NC1=[NH+]c2nccnc2[C@H](c2c(O)nc([O-])nc2O)N1,NC1=Nc2[nH+]ccnc2[C@H](c2c([O-])nc(O)nc2O)N1,NC1=[NH+]c2ncc[nH+]c2[C@H](c2c([O-])nc([O-])nc2O)N1,NC1=[NH+]c2[nH+]ccnc2[C@H](c2c([O-])nc([O-])nc2O)N1,NC1=[NH+]c2nccnc2[C@H](c2c([O-])nc(O)nc2O)N1,NC1=Nc2nccnc2[C@H](c2c(O)nc(O)nc2O)N1,NC1=[NH+]c2[nH+]ccnc2[C@H](c2c([O-])nc(O)nc2[O-])N1,NC1=Nc2[nH+]cc[nH+]c2[C@H](c2c([O-])nc(O)nc2[O-])N1,NC1=Nc2[nH+]ccnc2[C@H](c2c(O)nc([O-])nc2O)N1,NC1=[NH+]c2[nH+]cc[nH+]c2[C@H](c2c([O-])nc([O-])nc2[O-])N1	NC1=Nc2nccnc2[C@H](c2c([O-])nc(O)nc2O)N1,NC1=[NH+]c2nccnc2[C@H](c2c([O-])nc([O-])nc2O)N1,NC1=Nc2ncc[nH+]c2[C@H](c2c([O-])nc(O)nc2[O-])N1,NC1=Nc2[nH+]ccnc2[C@H](c2c([O-])nc(O)nc2[O-])N1,NC1=Nc2nccnc2[C@H](c2c(O)nc([O-])nc2O)N1,NC1=[NH+]c2ncc[nH+]c2[C@H](c2c([O-])nc([O-])nc2[O-])N1,NC1=Nc2[nH+]cc[nH+]c2[C@H](c2c([O-])nc([O-])nc2[O-])N1,NC1=Nc2[nH+]ccnc2[C@H](c2c([O-])nc([O-])nc2O)N1,NC1=[NH+]c2nccnc2[C@H](c2c([O-])nc(O)nc2[O-])N1,NC1=[NH+]c2[nH+]ccnc2[C@H](c2c([O-])nc([O-])nc2[O-])N1,NC1=Nc2ncc[nH+]c2[C@H](c2c([O-])nc([O-])nc2O)N1	mol8070	NC1=Nc2nccnc2C(c2c(O)nc(O)nc2O)N1
9.04	AttenGpKa training set	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
0.25	AttenGpKa training set	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
13.1	AttenGpKa training set	-1	-2	Cc1nc2c(=O)[nH]c(=O)[n-]c2n(Cc2ccccc2)c1=O,Cc1nc2c(=O)[n-]c(=O)[nH]c2n(Cc2ccccc2)c1=O	Cc1nc2c(=O)[n-]c(=O)[n-]c2n(Cc2ccccc2)c1=O	mol26335	Cc1nc2c(=O)[nH]c(=O)[nH]c2n(Cc2ccccc2)c1=O
3.67	AttenGpKa training set	0	-1	Cc1nc2c(=O)[nH]c(=O)[nH]c2n(Cc2ccccc2)c1=O	Cc1nc2c(=O)[nH]c(=O)[n-]c2n(Cc2ccccc2)c1=O,Cc1nc2c(=O)[n-]c(=O)[nH]c2n(Cc2ccccc2)c1=O	mol26335	Cc1nc2c(=O)[nH]c(=O)[nH]c2n(Cc2ccccc2)c1=O
8.88	AttenGpKa training set	1	0	CC1(C)CC(=O)C([C@@H]2NC(N)=[NH+]c3nccnc32)C(=O)C1,CC1(C)CC(=O)C([C@@H]2NC(N)=Nc3ncc[nH+]c32)C(=O)C1,CC1(C)CC(=O)C([C@@H]2NC(N)=Nc3[nH+]ccnc32)C(=O)C1	CC1(C)CC(=O)C([C@@H]2NC(N)=Nc3nccnc32)C(=O)C1	mol8048	CC1(C)CC(=O)C(C2NC(N)=Nc3nccnc32)C(=O)C1
8.36	AttenGpKa training set	0	-1	NC1=Nc2ncc[nH+]c2[C@H](c2c([O-])nc(S)nc2O)N1,NC1=Nc2ncc[nH+]c2[C@H](c2c(O)nc([S-])nc2O)N1,NC1=Nc2[nH+]cc[nH+]c2[C@H](c2c([O-])nc([S-])nc2O)N1,NC1=[NH+]c2[nH+]ccnc2[C@H](c2c([O-])nc([S-])nc2O)N1,NC1=Nc2[nH+]cc[nH+]c2[C@H](c2c([O-])nc(S)nc2[O-])N1,NC1=Nc2nccnc2[C@H](c2c(O)nc(S)nc2O)N1,NC1=[NH+]c2[nH+]ccnc2[C@H](c2c([O-])nc(S)nc2[O-])N1,NC1=[NH+]c2[nH+]cc[nH+]c2[C@H](c2c([O-])nc([S-])nc2[O-])N1,NC1=[NH+]c2nccnc2[C@H](c2c([O-])nc(S)nc2O)N1,NC1=[NH+]c2nccnc2[C@H](c2c(O)nc([S-])nc2O)N1,NC1=[NH+]c2ncc[nH+]c2[C@H](c2c([O-])nc(S)nc2[O-])N1,NC1=Nc2[nH+]ccnc2[C@H](c2c(O)nc([S-])nc2O)N1,NC1=[NH+]c2ncc[nH+]c2[C@H](c2c([O-])nc([S-])nc2O)N1,NC1=Nc2[nH+]ccnc2[C@H](c2c([O-])nc(S)nc2O)N1,NC1=Nc2nccnc2[C@H](c2c([O-])nc(S)[nH+]c2O)N1	NC1=[NH+]c2ncc[nH+]c2[C@H](c2c([O-])nc([S-])nc2[O-])N1,NC1=Nc2[nH+]ccnc2[C@H](c2c([O-])nc([S-])nc2O)N1,NC1=[NH+]c2nccnc2[C@H](c2c([O-])nc([S-])nc2O)N1,NC1=Nc2ncc[nH+]c2[C@H](c2c([O-])nc(S)nc2[O-])N1,NC1=Nc2nccnc2[C@H](c2c(O)nc([S-])nc2O)N1,NC1=[NH+]c2[nH+]ccnc2[C@H](c2c([O-])nc([S-])nc2[O-])N1,NC1=Nc2[nH+]ccnc2[C@H](c2c([O-])nc(S)nc2[O-])N1,NC1=Nc2nccnc2[C@H](c2c([O-])nc(S)nc2O)N1,NC1=Nc2[nH+]cc[nH+]c2[C@H](c2c([O-])nc([S-])nc2[O-])N1,NC1=[NH+]c2nccnc2[C@H](c2c([O-])nc(S)nc2[O-])N1,NC1=Nc2ncc[nH+]c2[C@H](c2c([O-])nc([S-])nc2O)N1	mol8047	NC1=Nc2nccnc2C(c2c(O)nc(S)nc2O)N1
12.2	AttenGpKa training set	-1	-2	CC1(C)CC(=O)C([C@@H]2NC([S-])=Nc3nccnc32)C(=O)C1,CC1(C)[CH-]C(=O)C([C@@H]2NC(S)=Nc3nccnc32)C(=O)C1,CC1(C)CC(=O)[C-]([C@@H]2NC(S)=Nc3nccnc32)C(=O)C1,CC1(C)CC(=O)C([C@@H]2[N-]C(S)=Nc3nccnc32)C(=O)C1	CC1(C)[CH-]C(=O)[C-]([C@@H]2NC(S)=Nc3nccnc32)C(=O)C1,CC1(C)[CH-]C(=O)C([C@@H]2NC([S-])=Nc3nccnc32)C(=O)C1,CC1(C)[CH-]C(=O)C([C@@H]2NC(S)=Nc3nccnc32)C(=O)[CH-]1,CC1(C)CC(=O)[C-]([C@@H]2NC([S-])=Nc3nccnc32)C(=O)C1,CC1(C)[CH-]C(=O)C([C@@H]2[N-]C(S)=Nc3nccnc32)C(=O)C1,CC1(C)CC(=O)[C-]([C@@H]2[N-]C(S)=Nc3nccnc32)C(=O)C1,CC1(C)CC(=O)C([C@@H]2[N-]C([S-])=Nc3nccnc32)C(=O)C1	mol26342	CC1(C)CC(=O)C(C2NC(S)=Nc3nccnc32)C(=O)C1
11.43	AttenGpKa training set	-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
4.47	AttenGpKa training set	2	1	NC1=[NH+][C@H]2SC(c3ccc(Br)cc3)=C[C@@H]2C(N)=[NH+]1	NC1=NC(N)=[NH+][C@H]2SC(c3ccc(Br)cc3)=C[C@H]12,NC1=N[C@H]2SC(c3ccc(Br)cc3)=C[C@@H]2C(N)=[NH+]1	mol26344	NC1=NC2SC(c3ccc(Br)cc3)=CC2C(N)=N1
8.29	AttenGpKa training set	0	-1	Cc1nc2c(=O)[nH]c(=O)nc-2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1C	Cc1nc2c(=O)[n-]c(=O)nc-2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1C,Cc1nc2c(=O)[nH]c(=O)nc-2n(C[C@H](O)[C@H](O)[C@H](O)C[O-])c1C,Cc1nc2c(=O)[nH]c(=O)nc-2n(C[C@H]([O-])[C@H](O)[C@H](O)CO)c1C,Cc1nc2c(=O)[nH]c(=O)nc-2n(C[C@H](O)[C@H](O)[C@H]([O-])CO)c1C,Cc1nc2c(=O)[nH]c(=O)nc-2n(C[C@H](O)[C@H]([O-])[C@H](O)CO)c1C	mol26345	Cc1nc2c(=O)[nH]c(=O)nc-2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1C
0.56	AttenGpKa training set	1	0	Cc1nc2c(=O)[nH]c(=[OH+])nc-2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1C,Cc1[nH+]c2c(=O)[nH]c(=O)nc-2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1C,Cc1nc2c(=O)[nH]c(=O)nc-2n(C[C@H](O)[C@H]([OH2+])[C@H](O)CO)c1C,Cc1nc2c(=[OH+])[nH]c(=O)nc-2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1C,Cc1nc2c(=O)[nH]c(=O)[nH+]c-2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1C,Cc1nc2c(=O)[nH]c(=O)nc-2n(C[C@H](O)[C@H](O)[C@H]([OH2+])CO)c1C,Cc1nc2c(=O)[nH]c(=O)nc-2n(C[C@H]([OH2+])[C@H](O)[C@H](O)CO)c1C,Cc1nc2c(=O)[nH]c(=O)nc-2n(C[C@H](O)[C@H](O)[C@H](O)C[OH2+])c1C	Cc1nc2c(=O)[nH]c(=O)nc-2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1C	mol26345	Cc1nc2c(=O)[nH]c(=O)nc-2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1C
12.87	AttenGpKa training set	-1	-2	Cc1nc2c(=O)[nH]c(=O)[nH]c2n(C[C@H](O)[C@H](O)[C@H]([O-])CO)c1=O,Cc1nc2c(=O)[nH]c(=O)[nH]c2n(C[C@H]([O-])[C@H](O)[C@H](O)CO)c1=O,Cc1nc2c(=O)[nH]c(=O)[nH]c2n(C[C@H](O)[C@H]([O-])[C@H](O)CO)c1=O,Cc1nc2c(=O)[nH]c(=O)[n-]c2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1=O,Cc1nc2c(=O)[nH]c(=O)[nH]c2n(C[C@H](O)[C@H](O)[C@H](O)C[O-])c1=O,Cc1nc2c(=O)[n-]c(=O)[nH]c2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1=O	Cc1nc2c(=O)[nH]c(=O)[nH]c2n(C[C@H](O)[C@H](O)[C@H]([O-])C[O-])c1=O,Cc1nc2c(=O)[n-]c(=O)[n-]c2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1=O,Cc1nc2c(=O)[nH]c(=O)[n-]c2n(C[C@H]([O-])[C@H](O)[C@H](O)CO)c1=O,Cc1nc2c(=O)[nH]c(=O)[nH]c2n(C[C@H]([O-])[C@H](O)[C@H]([O-])CO)c1=O,Cc1nc2c(=O)[nH]c(=O)[nH]c2n(C[C@H]([O-])[C@H]([O-])[C@H](O)CO)c1=O,Cc1nc2c(=O)[nH]c(=O)[nH]c2n(C[C@H](O)[C@H]([O-])[C@H](O)C[O-])c1=O,Cc1nc2c(=O)[nH]c(=O)[n-]c2n(C[C@H](O)[C@H](O)[C@H](O)C[O-])c1=O,Cc1nc2c(=O)[nH]c(=O)[nH]c2n(C[C@H](O)[C@H]([O-])[C@H]([O-])CO)c1=O,Cc1nc2c(=O)[n-]c(=O)[nH]c2n(C[C@H](O)[C@H]([O-])[C@H](O)CO)c1=O,Cc1nc2c(=O)[n-]c(=O)[nH]c2n(C[C@H]([O-])[C@H](O)[C@H](O)CO)c1=O,Cc1nc2c(=O)[n-]c(=O)[nH]c2n(C[C@H](O)[C@H](O)[C@H]([O-])CO)c1=O,Cc1nc2c(=O)[nH]c(=O)[n-]c2n(C[C@H](O)[C@H](O)[C@H]([O-])CO)c1=O,Cc1nc2c(=O)[nH]c(=O)[n-]c2n(C[C@H](O)[C@H]([O-])[C@H](O)CO)c1=O,Cc1nc2c(=O)[n-]c(=O)[nH]c2n(C[C@H](O)[C@H](O)[C@H](O)C[O-])c1=O,Cc1nc2c(=O)[nH]c(=O)[nH]c2n(C[C@H]([O-])[C@H](O)[C@H](O)C[O-])c1=O	mol26347	Cc1nc2c(=O)[nH]c(=O)[nH]c2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1=O
3.995	AttenGpKa training set	0	-1	Cc1nc2c(=O)[nH]c(=O)[nH]c2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1=O	Cc1nc2c(=O)[nH]c(=O)[nH]c2n(C[C@H](O)[C@H](O)[C@H]([O-])CO)c1=O,Cc1nc2c(=O)[nH]c(=O)[nH]c2n(C[C@H]([O-])[C@H](O)[C@H](O)CO)c1=O,Cc1nc2c(=O)[nH]c(=O)[nH]c2n(C[C@H](O)[C@H]([O-])[C@H](O)CO)c1=O,Cc1nc2c(=O)[nH]c(=O)[n-]c2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1=O,Cc1nc2c(=O)[nH]c(=O)[nH]c2n(C[C@H](O)[C@H](O)[C@H](O)C[O-])c1=O,Cc1nc2c(=O)[n-]c(=O)[nH]c2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1=O	mol26347	Cc1nc2c(=O)[nH]c(=O)[nH]c2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1=O
6.28	AttenGpKa training set	1	0	Cc1ncnc2c1[NH2+][C@H](O)[C@H](Cc1ncnc3c1N[C@@H](O)[C@H](O)N3)N2,Cc1ncnc2c1N[C@H](O)[C@H](Cc1ncnc3c1N[C@@H](O)[C@H](O)[NH2+]3)N2,Cc1ncnc2c1N[C@H](O)[C@H](Cc1ncnc3c1N[C@@H](O)[C@H](O)N3)[NH2+]2,Cc1ncnc2c1N[C@H](O)[C@H](Cc1[nH+]cnc3c1N[C@@H](O)[C@H](O)N3)N2,Cc1ncnc2c1N[C@H](O)[C@H](Cc1nc[nH+]c3c1N[C@@H](O)[C@H](O)N3)N2,Cc1nc[nH+]c2c1N[C@H](O)[C@H](Cc1ncnc3c1N[C@@H](O)[C@H](O)N3)N2,Cc1ncnc2c1N[C@H](O)[C@H](Cc1ncnc3c1[NH2+][C@@H](O)[C@H](O)N3)N2,Cc1[nH+]cnc2c1N[C@H](O)[C@H](Cc1ncnc3c1N[C@@H](O)[C@H](O)N3)N2	Cc1ncnc2c1N[C@H](O)[C@H](Cc1ncnc3c1N[C@@H](O)[C@H](O)N3)N2	mol26348	Cc1ncnc2c1NC(O)C(Cc1ncnc3c1NC(O)C(O)N3)N2
4.19	AttenGpKa training set	2	1	Cc1ncnc2c1N[C@H](O)[C@H](Cc1ncnc3c1[NH2+][C@@H](O)[C@H](O)N3)[NH2+]2,Cc1nc[nH+]c2c1N[C@H](O)[C@H](Cc1ncnc3c1[NH2+][C@@H](O)[C@H](O)N3)N2,Cc1[nH+]cnc2c1N[C@H](O)[C@H](Cc1ncnc3c1[NH2+][C@@H](O)[C@H](O)N3)N2,Cc1ncnc2c1[NH2+][C@H](O)[C@H](Cc1ncnc3c1N[C@@H](O)[C@H](O)[NH2+]3)N2,Cc1nc[nH+]c2c1N[C@H](O)[C@H](Cc1nc[nH+]c3c1N[C@@H](O)[C@H](O)N3)N2,Cc1[nH+]cnc2c1N[C@H](O)[C@H](Cc1nc[nH+]c3c1N[C@@H](O)[C@H](O)N3)N2,Cc1[nH+]cnc2c1N[C@H](O)[C@H](Cc1ncnc3c1N[C@@H](O)[C@H](O)N3)[NH2+]2,Cc1ncnc2c1N[C@H](O)[C@H](Cc1[nH+]cnc3c1[NH2+][C@@H](O)[C@H](O)N3)N2,Cc1ncnc2c1N[C@H](O)[C@H](Cc1[nH+]cnc3c1N[C@@H](O)[C@H](O)[NH2+]3)N2,Cc1ncnc2c1N[C@H](O)[C@H](Cc1nc[nH+]c3c1N[C@@H](O)[C@H](O)[NH2+]3)N2,Cc1ncnc2c1N[C@H](O)[C@H](Cc1nc[nH+]c3c1[NH2+][C@@H](O)[C@H](O)N3)N2,Cc1ncnc2c1N[C@H](O)[C@H](Cc1nc[nH+]c3c1N[C@@H](O)[C@H](O)N3)[NH2+]2,Cc1[nH+]cnc2c1N[C@H](O)[C@H](Cc1[nH+]cnc3c1N[C@@H](O)[C@H](O)N3)N2,Cc1[nH+]cnc2c1N[C@H](O)[C@H](Cc1ncnc3c1N[C@@H](O)[C@H](O)[NH2+]3)N2,Cc1nc[nH+]c2c1N[C@H](O)[C@H](Cc1ncnc3c1N[C@@H](O)[C@H](O)N3)[NH2+]2,Cc1ncnc2c1N[C@H](O)[C@H](Cc1[nH+]c[nH+]c3c1N[C@@H](O)[C@H](O)N3)N2,Cc1nc[nH+]c2c1[NH2+][C@H](O)[C@H](Cc1ncnc3c1N[C@@H](O)[C@H](O)N3)N2,Cc1nc[nH+]c2c1N[C@H](O)[C@H](Cc1[nH+]cnc3c1N[C@@H](O)[C@H](O)N3)N2,Cc1nc[nH+]c2c1N[C@H](O)[C@H](Cc1ncnc3c1N[C@@H](O)[C@H](O)[NH2+]3)N2,Cc1ncnc2c1[NH2+][C@H](O)[C@H](Cc1[nH+]cnc3c1N[C@@H](O)[C@H](O)N3)N2,Cc1[nH+]cnc2c1[NH2+][C@H](O)[C@H](Cc1ncnc3c1N[C@@H](O)[C@H](O)N3)N2,Cc1ncnc2c1N[C@H](O)[C@H](Cc1[nH+]cnc3c1N[C@@H](O)[C@H](O)N3)[NH2+]2,Cc1ncnc2c1[NH2+][C@H](O)[C@H](Cc1ncnc3c1N[C@@H](O)[C@H](O)N3)[NH2+]2,Cc1ncnc2c1N[C@H](O)[C@H](Cc1ncnc3c1[NH2+][C@@H](O)[C@H](O)[NH2+]3)N2,Cc1ncnc2c1[NH2+][C@H](O)[C@H](Cc1nc[nH+]c3c1N[C@@H](O)[C@H](O)N3)N2,Cc1[nH+]c[nH+]c2c1N[C@H](O)[C@H](Cc1ncnc3c1N[C@@H](O)[C@H](O)N3)N2,Cc1ncnc2c1[NH2+][C@H](O)[C@H](Cc1ncnc3c1[NH2+][C@@H](O)[C@H](O)N3)N2,Cc1ncnc2c1N[C@H](O)[C@H](Cc1ncnc3c1N[C@@H](O)[C@H](O)[NH2+]3)[NH2+]2	Cc1ncnc2c1[NH2+][C@H](O)[C@H](Cc1ncnc3c1N[C@@H](O)[C@H](O)N3)N2,Cc1ncnc2c1N[C@H](O)[C@H](Cc1ncnc3c1N[C@@H](O)[C@H](O)[NH2+]3)N2,Cc1ncnc2c1N[C@H](O)[C@H](Cc1ncnc3c1N[C@@H](O)[C@H](O)N3)[NH2+]2,Cc1ncnc2c1N[C@H](O)[C@H](Cc1[nH+]cnc3c1N[C@@H](O)[C@H](O)N3)N2,Cc1ncnc2c1N[C@H](O)[C@H](Cc1nc[nH+]c3c1N[C@@H](O)[C@H](O)N3)N2,Cc1nc[nH+]c2c1N[C@H](O)[C@H](Cc1ncnc3c1N[C@@H](O)[C@H](O)N3)N2,Cc1ncnc2c1N[C@H](O)[C@H](Cc1ncnc3c1[NH2+][C@@H](O)[C@H](O)N3)N2,Cc1[nH+]cnc2c1N[C@H](O)[C@H](Cc1ncnc3c1N[C@@H](O)[C@H](O)N3)N2	mol26348	Cc1ncnc2c1NC(O)C(Cc1ncnc3c1NC(O)C(O)N3)N2
3.0	AttenGpKa training set	1	0	C[n+]1cnc(S)c2ccccc21	C[n+]1cnc([S-])c2ccccc21,[CH2-][n+]1cnc(S)c2ccccc21	mol26349	C[n+]1cnc(S)c2ccccc21
16.97	AttenGpKa training set	0	-1	c1ccc2[nH]ccc2c1	c1ccc2[n-]ccc2c1	mol4310	c1ccc2[nH]ccc2c1
8.24	AttenGpKa training set	1	0	c1cc2c[nH+]ccc2[nH]1	c1cc2[nH]ccc2cn1	mol4575	c1cc2[nH]ccc2cn1
12.87	AttenGpKa training set	0	-1	c1ccc2[nH]cnc2c1	c1ccc2[n-]cnc2c1	mol4482	c1ccc2[nH]cnc2c1
5.56	AttenGpKa training set	1	0	c1ccc2[nH+]c[nH]c2c1	c1ccc2[nH]cnc2c1	mol4482	c1ccc2[nH]cnc2c1
1.295	AttenGpKa training set	1	0	c1ccc2[nH][nH+]cc2c1	c1ccc2[nH]ncc2c1	mol4578	c1ccc2[nH]ncc2c1
13.56	AttenGpKa training set	0	-1	c1ccc2[nH]ncc2c1	c1ccc2[n-]ncc2c1	mol4578	c1ccc2[nH]ncc2c1
4.59	AttenGpKa training set	1	0	c1c[nH+]c2[nH]ccc2c1	c1cnc2[nH]ccc2c1	mol597	c1cnc2[nH]ccc2c1
-4.7	AttenGpKa training set	1	0	c1ccc2o[nH+]cc2c1	c1ccc2oncc2c1	mol26351	c1ccc2oncc2c1
-2.22	AttenGpKa training set	1	0	c1ccc2[nH+]occ2c1	c1ccc2nocc2c1	mol7778	c1ccc2nocc2c1
0.2	AttenGpKa training set	1	0	c1ccc2oc[nH+]c2c1	c1ccc2ocnc2c1	mol26352	c1ccc2ocnc2c1
6.1	AttenGpKa training set	1	0	c1cc2[nH]c[nH+]c2cn1,c1nc2c[nH+]ccc2[nH]1	c1cc2[nH]cnc2cn1	mol4686	c1cc2[nH]cnc2cn1
3.92	AttenGpKa training set	1	0	c1c[nH+]c2nc[nH]c2c1,c1cnc2[nH+]c[nH]c2c1	c1cnc2nc[nH]c2c1	mol4685	c1cnc2nc[nH]c2c1
3.95	AttenGpKa training set	1	0	c1c[nH+]c2nc[nH]c2c1,c1cnc2[nH+]c[nH]c2c1	c1cnc2nc[nH]c2c1	mol4685	c1cnc2nc[nH]c2c1
11.08	AttenGpKa training set	0	-1	c1cnc2nc[nH]c2c1	c1cnc2nc[n-]c2c1	mol4685	c1cnc2nc[nH]c2c1
8.51	AttenGpKa training set	0	-1	c1ccc2[nH]nnc2c1	c1ccc2[n-]nnc2c1	mol4684	c1ccc2[nH]nnc2c1
8.57	AttenGpKa training set	0	-1	c1ccc2[nH]nnc2c1	c1ccc2[n-]nnc2c1	mol4684	c1ccc2[nH]nnc2c1
1.01	AttenGpKa training set	1	0	c1ccc2[nH][nH+]nc2c1,c1ccc2[nH+]n[nH]c2c1	c1ccc2[nH]nnc2c1	mol4684	c1ccc2[nH]nnc2c1
9.3	AttenGpKa training set	1	0	c1ccc2c(c1)C[NH2+]C2	c1ccc2c(c1)CNC2	mol26353	c1ccc2c(c1)CNC2
16.6	AttenGpKa training set	0	-1	Cc1c[nH]c2ccccc12	Cc1c[n-]c2ccccc12	mol4320	Cc1c[nH]c2ccccc12
16.45	AttenGpKa training set	0	-1	Cc1cc2ccccc2[nH]1	Cc1cc2ccccc2[n-]1	mol4319	Cc1cc2ccccc2[nH]1
5.67	AttenGpKa training set	1	0	Cc1cccc2[nH]c[nH+]c12	Cc1cccc2[nH]cnc12	mol4525	Cc1cccc2[nH]cnc12
5.18	AttenGpKa training set	1	0	Cc1ccc2cc[nH]c2[nH+]1	Cc1ccc2cc[nH]c2n1	mol7805	Cc1ccc2cc[nH]c2n1
4.91	AttenGpKa training set	1	0	Cc1c[nH+]c2[nH]ccc2c1	Cc1cnc2[nH]ccc2c1	mol7804	Cc1cnc2[nH]ccc2c1
5.23	AttenGpKa training set	1	0	Cc1cc[nH+]c2[nH]ccc12	Cc1ccnc2[nH]ccc12	mol7803	Cc1ccnc2[nH]ccc12
5.81	AttenGpKa training set	1	0	Cc1ccc2[nH]c[nH+]c2c1	Cc1ccc2[nH]cnc2c1	mol4526	Cc1ccc2[nH]cnc2c1
13.0	AttenGpKa training set	0	-1	Cc1ccc2[nH]cnc2c1	Cc1ccc2[n-]cnc2c1	mol4526	Cc1ccc2[nH]cnc2c1
13.18	AttenGpKa training set	0	-1	Cc1nc2ccccc2[nH]1	Cc1nc2ccccc2[n-]1	mol4524	Cc1nc2ccccc2[nH]1
6.19	AttenGpKa training set	1	0	Cc1[nH]c2ccccc2[nH+]1	Cc1nc2ccccc2[nH]1	mol4524	Cc1nc2ccccc2[nH]1
5.55	AttenGpKa training set	1	0	Cn1c[nH+]c2ccccc21	Cn1cnc2ccccc21	mol4523	Cn1cnc2ccccc21
1.9	AttenGpKa training set	1	0	Cc1[nH+][nH]c2ccccc12	Cc1n[nH]c2ccccc12	mol26358	Cc1n[nH]c2ccccc12
2.01	AttenGpKa training set	1	0	Cn1cc2ccccc2[nH+]1	Cn1cc2ccccc2n1	mol13161	Cn1cc2ccccc2n1
0.3	AttenGpKa training set	1	0	Cn1[nH+]cc2ccccc21	Cn1ncc2ccccc21	mol13157	Cn1ncc2ccccc21
8.325	AttenGpKa training set	1	0	[NH2+]=C1Cc2ccccc2N1	N=C1Cc2ccccc2N1	mol13156	N=C1Cc2ccccc2N1
-1.24	AttenGpKa training set	1	0	Cc1o[nH+]c2ccccc12	Cc1onc2ccccc12	mol7780	Cc1onc2ccccc12
7.54	AttenGpKa training set	1	0	[NH3+]c1nc2ccccc2[nH]1,Nc1[nH]c2ccccc2[nH+]1	Nc1nc2ccccc2[nH]1	mol1977	Nc1nc2ccccc2[nH]1
3.07	AttenGpKa training set	2	1	[NH3+]c1ccc2[nH]c[nH+]c2c1	Nc1ccc2[nH]c[nH+]c2c1,[NH3+]c1ccc2[nH]cnc2c1	mol4484	Nc1ccc2[nH]cnc2c1
6.07	AttenGpKa training set	1	0	Nc1ccc2[nH]c[nH+]c2c1,[NH3+]c1ccc2[nH]cnc2c1	Nc1ccc2[nH]cnc2c1	mol4484	Nc1ccc2[nH]cnc2c1
13.13	AttenGpKa training set	0	-1	Nc1ccc2[nH]cnc2c1	Nc1ccc2[n-]cnc2c1	mol4484	Nc1ccc2[nH]cnc2c1
3.05	AttenGpKa training set	1	0	[NH3+]c1cccc2cn[nH]c12,Nc1cccc2c[nH+][nH]c12	Nc1cccc2cn[nH]c12	mol4583	Nc1cccc2cn[nH]c12
3.9	AttenGpKa training set	1	0	[NH3+]c1ccc2cn[nH]c2c1,Nc1ccc2c[nH+][nH]c2c1	Nc1ccc2cn[nH]c2c1	mol4582	Nc1ccc2cn[nH]c2c1
14.3	AttenGpKa training set	0	-1	Nc1ccc2cn[nH]c2c1	Nc1ccc2cn[n-]c2c1	mol4582	Nc1ccc2cn[nH]c2c1
5.15	AttenGpKa training set	1	0	[NH3+]c1ccc2[nH]ncc2c1,Nc1ccc2[nH][nH+]cc2c1	Nc1ccc2[nH]ncc2c1	mol4581	Nc1ccc2[nH]ncc2c1
14.59	AttenGpKa training set	0	-1	Nc1ccc2[nH]ncc2c1	Nc1ccc2[n-]ncc2c1	mol4581	Nc1ccc2[nH]ncc2c1
3.29	AttenGpKa training set	1	0	[NH3+]c1cccc2[nH]ncc12,Nc1cccc2[nH][nH+]cc12	Nc1cccc2[nH]ncc12	mol4580	Nc1cccc2[nH]ncc12
3.15	AttenGpKa training set	1	0	[NH3+]c1n[nH]c2ccccc12,Nc1[nH+][nH]c2ccccc12	Nc1n[nH]c2ccccc12	mol4579	Nc1n[nH]c2ccccc12
9.35	AttenGpKa training set	0	-1	Oc1ccc2cn[nH]c2c1,[O-]c1ccc2c[nH+][nH]c2c1	Oc1ccc2cn[n-]c2c1,[O-]c1ccc2cn[nH]c2c1	mol13168	Oc1ccc2cn[nH]c2c1
2.85	AttenGpKa training set	1	0	On1c[nH+]c2ccccc21	On1cnc2ccccc21,[O-]n1c[nH+]c2ccccc21	mol26359	On1cnc2ccccc21
7.77	AttenGpKa training set	0	-1	On1cnc2ccccc21,[O-]n1c[nH+]c2ccccc21	[O-]n1cnc2ccccc21	mol26359	On1cnc2ccccc21
10.05	AttenGpKa training set	0	-1	Oc1ccc2[nH]ncc2c1,[O-]c1ccc2[nH][nH+]cc2c1	[O-]c1ccc2[nH]ncc2c1,Oc1ccc2[n-]ncc2c1	mol10095	Oc1ccc2[nH]ncc2c1
3.73	AttenGpKa training set	1	0	[NH3+]c1nc2ccccc2o1,Nc1[nH+]c2ccccc2o1	Nc1nc2ccccc2o1	mol4551	Nc1nc2ccccc2o1
8.6	AttenGpKa training set	0	-1	[O-]c1cccc2c[nH+][nH]c12,Oc1cccc2cn[nH]c12	Oc1cccc2cn[n-]c12,[O-]c1cccc2cn[nH]c12	mol10096	Oc1cccc2cn[nH]c12
8.65	AttenGpKa training set	0	-1	[O-]c1cccc2[nH][nH+]cc12,Oc1cccc2[nH]ncc12	[O-]c1cccc2[nH]ncc12,Oc1cccc2[n-]ncc12	mol13170	Oc1cccc2[nH]ncc12
5.3	AttenGpKa training set	1	0	Oc1cccc2[nH]c[nH+]c12	[O-]c1cccc2[nH]c[nH+]c12,Oc1cccc2[nH]cnc12	mol26360	Oc1cccc2[nH]cnc12
9.5	AttenGpKa training set	0	-1	[O-]c1cccc2[nH]c[nH+]c12,Oc1cccc2[nH]cnc12	[O-]c1cccc2[nH]cnc12,Oc1cccc2[n-]cnc12	mol26360	Oc1cccc2[nH]cnc12
1.305	AttenGpKa training set	1	0	c1ccc2sc[nH+]c2c1	c1ccc2scnc2c1	mol13541	c1ccc2scnc2c1
-0.1	AttenGpKa training set	1	0	c1ccc2[nH+]scc2c1	c1ccc2nscc2c1	mol26361	c1ccc2nscc2c1
16.3	AttenGpKa training set	0	-1	Fc1cccc2[nH]ccc12	Fc1cccc2[n-]ccc12	mol10515	Fc1cccc2[nH]ccc12
16.3	AttenGpKa training set	0	-1	Fc1ccc2[nH]ccc2c1	Fc1ccc2[n-]ccc2c1	mol10516	Fc1ccc2[nH]ccc2c1
4.96	AttenGpKa training set	1	0	Nn1c[nH+]c2cnnc-2c1,Nn1cnc2c[nH+]nc-2c1,Nn1cnc2cn[nH+]c-2c1,[NH3+]n1cnc2cnnc-2c1	Nn1cnc2cnnc-2c1	mol26362	Nn1cnc2cnnc-2c1
4.55	AttenGpKa training set	1	0	Nc1ncc2cn[nH]c2[nH+]1,Nc1ncc2c[nH+][nH]c2n1,[NH3+]c1ncc2cn[nH]c2n1,Nc1nc2[nH]ncc2c[nH+]1	Nc1ncc2cn[nH]c2n1	mol26363	Nc1ncc2cn[nH]c2n1
12.5	AttenGpKa training set	0	-1	Fc1ccc2[nH]cnc2c1	Fc1ccc2[n-]cnc2c1	mol7788	Fc1ccc2[nH]cnc2c1
5.0	AttenGpKa training set	1	0	Fc1ccc2[nH]c[nH+]c2c1	Fc1ccc2[nH]cnc2c1	mol7788	Fc1ccc2[nH]cnc2c1
4.92	AttenGpKa training set	1	0	Fc1ccc2[nH]c[nH+]c2c1	Fc1ccc2[nH]cnc2c1	mol7788	Fc1ccc2[nH]cnc2c1
12.33	AttenGpKa training set	0	-1	Fc1ccc2[nH]cnc2c1	Fc1ccc2[n-]cnc2c1	mol7788	Fc1ccc2[nH]cnc2c1
2.7	AttenGpKa training set	1	0	Fc1[nH]c2ccccc2[nH+]1	Fc1nc2ccccc2[nH]1	mol26365	Fc1nc2ccccc2[nH]1
10.15	AttenGpKa training set	0	-1	Fc1nc2ccccc2[nH]1	Fc1nc2ccccc2[n-]1	mol26365	Fc1nc2ccccc2[nH]1
11.6	AttenGpKa training set	0	-1	Fc1cccc2[nH]cnc12	Fc1cccc2[n-]cnc12	mol7787	Fc1cccc2[nH]cnc12
4.2	AttenGpKa training set	1	0	Fc1cccc2[nH]c[nH+]c12	Fc1cccc2[nH]cnc12	mol7787	Fc1cccc2[nH]cnc12
4.4	AttenGpKa training set	1	0	Fc1cccc2[nH]c[nH+]c12	Fc1cccc2[nH]cnc12	mol7787	Fc1cccc2[nH]cnc12
7.0	AttenGpKa training set	1	0	[O-]c1nccc2[n+]1CC[NH2+]2,Oc1nccc2[n+]1CCN2	Oc1nccc2[n+]1[CH-]CN2,[O-]c1nccc2[n+]1CCN2,Oc1nccc2[n+]1CC[N-]2	mol26366	Oc1nccc2[n+]1CCN2
12.5	AttenGpKa training set	0	-1	O=c1nccc2n1CCN2	O=c1nccc2n1CC[N-]2	mol7997	O=c1nccc2n1CCN2
15.24	AttenGpKa training set	0	-1	N#Cc1ccc2[nH]ccc2c1	N#Cc1ccc2[n-]ccc2c1	mol10835	N#Cc1ccc2[nH]ccc2c1
12.36	AttenGpKa training set	0	-1	O=C[C@@H]1C=Nc2ccccc21	O=C[c-]1cnc2ccccc21	mol26369	O=CC1C=Nc2ccccc21
15.43	AttenGpKa training set	0	-1	Cc1[nH]c2ccccc2c1C	Cc1[n-]c2ccccc2c1C	mol4316	Cc1[nH]c2ccccc2c1C
2.85	AttenGpKa training set	1	0	CC1(C)C=[NH+]c2ccccc21	CC1(C)C=Nc2ccccc21	mol26372	CC1(C)C=Nc2ccccc21
5.73	AttenGpKa training set	1	0	Cc1ccc2[nH+]cn(C)c2c1	Cc1ccc2ncn(C)c2c1	mol21430	Cc1ccc2ncn(C)c2c1
9.6	AttenGpKa training set	1	0	CN1C(=[NH2+])Cc2ccccc21	CN1C(=N)Cc2ccccc21	mol13992	CN1C(=N)Cc2ccccc21
5.62	AttenGpKa training set	1	0	CCn1c[nH+]c2ccccc21	CCn1cnc2ccccc21	mol4510	CCn1cnc2ccccc21
6.27	AttenGpKa training set	1	0	CCc1[nH]c2ccccc2[nH+]1	CCc1nc2ccccc2[nH]1	mol4511	CCc1nc2ccccc2[nH]1
13.4	AttenGpKa training set	0	-1	CCc1nc2ccccc2[nH]1	CCc1nc2ccccc2[n-]1	mol4511	CCc1nc2ccccc2[nH]1
6.19	AttenGpKa training set	1	0	Cc1[nH+]c2ccccc2n1C	Cc1nc2ccccc2n1C	mol4503	Cc1nc2ccccc2n1C
5.78	AttenGpKa training set	1	0	Cc1ccc2c(c1)[nH+]cn2C	Cc1ccc2c(c1)ncn2C	mol21432	Cc1ccc2c(c1)ncn2C
6.47	AttenGpKa training set	1	0	Cc1ccc2[nH+]c(C)[nH]c2c1	Cc1ccc2nc(C)[nH]c2c1	mol4504	Cc1ccc2nc(C)[nH]c2c1
5.94	AttenGpKa training set	1	0	Cc1cc(C)c2[nH+]c[nH]c2c1	Cc1cc(C)c2nc[nH]c2c1	mol26378	Cc1cc(C)c2nc[nH]c2c1
5.98	AttenGpKa training set	1	0	Cc1cc2[nH]c[nH+]c2cc1C	Cc1cc2nc[nH]c2cc1C	mol4505	Cc1cc2nc[nH]c2cc1C
16.5	AttenGpKa training set	-1	-2	OCc1c[n-]c2ccccc12	[O-]Cc1c[n-]c2ccccc12	mol10978	OCc1c[nH]c2ccccc12
-1.22	AttenGpKa training set	1	0	Cc1cccc2[nH+]oc(C)c12	Cc1cccc2noc(C)c12	mol7779	Cc1cccc2noc(C)c12
8.1	AttenGpKa training set	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
3.42	AttenGpKa training set	1	0	NCc1[nH]c2ccccc2[nH+]1,[NH3+]Cc1nc2ccccc2[nH]1	NCc1nc2ccccc2[nH]1	mol4490	NCc1nc2ccccc2[nH]1
7.57	AttenGpKa training set	2	1	[NH3+]Cc1[nH]c2ccccc2[nH+]1	NCc1[nH]c2ccccc2[nH+]1,[NH3+]Cc1nc2ccccc2[nH]1	mol4490	NCc1nc2ccccc2[nH]1
5.59	AttenGpKa training set	1	0	Cn1cnc2cccc([NH3+])c21,Cn1c[nH+]c2cccc(N)c21	Cn1cnc2cccc(N)c21	mol4492	Cn1cnc2cccc(N)c21
2.36	AttenGpKa training set	2	1	Cn1c[nH+]c2cccc([NH3+])c21	Cn1cnc2cccc([NH3+])c21,Cn1c[nH+]c2cccc(N)c21	mol4492	Cn1cnc2cccc(N)c21
2.9	AttenGpKa training set	2	1	Cn1c[nH+]c2cc([NH3+])ccc21	Cn1cnc2cc([NH3+])ccc21,Cn1c[nH+]c2cc(N)ccc21	mol4493	Cn1cnc2cc(N)ccc21
6.37	AttenGpKa training set	1	0	Cn1cnc2cc([NH3+])ccc21,Cn1c[nH+]c2cc(N)ccc21	Cn1cnc2cc(N)ccc21	mol4493	Cn1cnc2cc(N)ccc21
3.42	AttenGpKa training set	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
6.77	AttenGpKa training set	1	0	Cc1[nH]c2ccc(N)cc2[nH+]1,Cc1nc2cc([NH3+])ccc2[nH]1	Cc1nc2cc(N)ccc2[nH]1	mol4494	Cc1nc2cc(N)ccc2[nH]1
5.94	AttenGpKa training set	1	0	Cn1c[nH+]c2cc(O)ccc21	Cn1c[nH+]c2cc([O-])ccc21,Cn1cnc2cc(O)ccc21	mol14001	Cn1cnc2cc(O)ccc21
2.9	AttenGpKa training set	1	0	Cn1c[n+](O)c2ccccc21	Cn1c[n+]([O-])c2ccccc21	mol26382	Cn1c[n+](O)c2ccccc21
5.42	AttenGpKa training set	1	0	Cn1c([OH2+])nc2ccccc21,Cn1c(O)[nH+]c2ccccc21	Cn1c(O)nc2ccccc21	mol26383	Cn1c(O)nc2ccccc21
5.4	AttenGpKa training set	1	0	OCc1[nH]c2ccccc2[nH+]1	OCc1nc2ccccc2[nH]1	mol4518	OCc1nc2ccccc2[nH]1
11.55	AttenGpKa training set	0	-1	OCc1nc2ccccc2[nH]1	OCc1nc2ccccc2[n-]1	mol4518	OCc1nc2ccccc2[nH]1
3.89	AttenGpKa training set	1	0	COn1c[nH+]c2ccccc21	COn1cnc2ccccc21	mol26384	COn1cnc2ccccc21
5.44	AttenGpKa training set	1	0	OCn1c[nH+]c2ccccc21	OCn1cnc2ccccc21	mol4517	OCn1cnc2ccccc21
5.55	AttenGpKa training set	1	0	COc1ccc2[nH]c[nH+]c2c1	COc1ccc2[nH]cnc2c1	mol26385	COc1ccc2[nH]cnc2c1
5.5	AttenGpKa training set	1	0	COc1cccc2[nH]c[nH+]c12	COc1cccc2[nH]cnc12	mol26386	COc1cccc2[nH]cnc12
-0.69	AttenGpKa training set	1	0	COn1[nH+]nc2ccccc21,COn1n[nH+]c2ccccc21	COn1nnc2ccccc21	mol26387	COn1nnc2ccccc21
-1.07	AttenGpKa training set	1	0	Cn1n[n+](O)c2ccccc21	Cn1n[n+]([O-])c2ccccc21	mol26388	Cn1n[n+](O)c2ccccc21
-2.17	AttenGpKa training set	2	1	Cn1[nH+]c2ccccc2[n+]1O	Cn1[nH+]c2ccccc2[n+]1[O-],Cn1nc2ccccc2[n+]1O	mol26389	Cn1nc2ccccc2[n+]1O
5.9	AttenGpKa training set	1	0	[NH3+]c1cc([O-])c2[nH+]c[nH]c2c1,Nc1cc(O)c2[nH+]c[nH]c2c1,[NH3+]c1cc(O)c2nc[nH]c2c1	[NH3+]c1cc([O-])c2nc[nH]c2c1,Nc1cc(O)c2nc[nH]c2c1,Nc1cc([O-])c2[nH+]c[nH]c2c1	mol26390	Nc1cc(O)c2nc[nH]c2c1
4.51	AttenGpKa training set	1	0	Nc1[nH+]c2ccccc2s1,[NH3+]c1nc2ccccc2s1	Nc1nc2ccccc2s1	mol4543	Nc1nc2ccccc2s1
-4.53	AttenGpKa training set	2	1	Clc1ccc2c(c1)C[NH+]=[NH+]2	Clc1ccc2c(c1)CN=[NH+]2	mol26391	Clc1ccc2c(c1)CN=N2
-1.94	AttenGpKa training set	1	0	Clc1[nH+][nH]c2ccccc12	Clc1n[nH]c2ccccc12	mol26392	Clc1n[nH]c2ccccc12
4.3	AttenGpKa training set	1	0	Clc1cccc2[nH]c[nH+]c12	Clc1cccc2[nH]cnc12	mol7785	Clc1cccc2[nH]cnc12
4.7	AttenGpKa training set	1	0	Clc1ccc2[nH]c[nH+]c2c1	Clc1ccc2[nH]cnc2c1	mol7786	Clc1ccc2[nH]cnc2c1
2.6	AttenGpKa training set	1	0	Clc1[nH]c2ccccc2[nH+]1	Clc1nc2ccccc2[nH]1	mol4498	Clc1nc2ccccc2[nH]1
9.6	AttenGpKa training set	0	-1	Clc1nc2ccccc2[nH]1	Clc1nc2ccccc2[n-]1	mol4498	Clc1nc2ccccc2[nH]1
3.6	AttenGpKa training set	1	0	Fc1ccc2[nH+]c[nH]c2c1F	Fc1ccc2nc[nH]c2c1F	mol26394	Fc1ccc2nc[nH]c2c1F
11.2	AttenGpKa training set	0	-1	Fc1cc(F)c2[nH]cnc2c1	Fc1cc(F)c2[n-]cnc2c1	mol26395	Fc1cc(F)c2[nH]cnc2c1
3.7	AttenGpKa training set	1	0	Fc1cc(F)c2[nH]c[nH+]c2c1	Fc1cc(F)c2[nH]cnc2c1	mol26395	Fc1cc(F)c2[nH]cnc2c1
11.0	AttenGpKa training set	0	-1	Fc1ccc(F)c2[nH]cnc12	Fc1ccc(F)c2[n-]cnc12	mol26396	Fc1ccc(F)c2[nH]cnc12
3.0	AttenGpKa training set	1	0	Fc1ccc(F)c2[nH+]c[nH]c12	Fc1ccc(F)c2[nH]cnc12	mol26396	Fc1ccc(F)c2[nH]cnc12
4.5	AttenGpKa training set	1	0	Fc1cc2[nH]c[nH+]c2cc1F	Fc1cc2nc[nH]c2cc1F	mol26397	Fc1cc2nc[nH]c2cc1F
5.24	AttenGpKa training set	1	0	C=CCn1c[nH+]c2ccccc21	C=CCn1cnc2ccccc21	mol26398	C=CCn1cnc2ccccc21
12.47	AttenGpKa training set	0	-1	Cc1[nH]c2ccccc2c1C=O	Cc1[n-]c2ccccc2c1C=O	mol11321	Cc1[nH]c2ccccc2c1C=O
12.99	AttenGpKa training set	0	-1	CC(=O)c1c[nH]c2ccccc12	CC(=O)c1c[n-]c2ccccc12	mol11320	CC(=O)c1c[nH]c2ccccc12
4.1	AttenGpKa training set	1	0	CC(=[OH+])c1nc2ccccc2[nH]1,CC(=O)c1[nH]c2ccccc2[nH+]1	CC(=O)c1nc2ccccc2[nH]1	mol26402	CC(=O)c1nc2ccccc2[nH]1
11.9	AttenGpKa training set	0	-1	CC(=O)c1nc2ccccc2[nH]1	[CH2-]C(=O)c1nc2ccccc2[nH]1,CC(=O)c1nc2ccccc2[n-]1	mol26402	CC(=O)c1nc2ccccc2[nH]1
6.23	AttenGpKa training set	1	0	CC(C)c1[nH]c2ccccc2[nH+]1	CC(C)c1nc2ccccc2[nH]1	mol4521	CC(C)c1nc2ccccc2[nH]1
6.13	AttenGpKa training set	1	0	CCCc1[nH]c2ccccc2[nH+]1	CCCc1nc2ccccc2[nH]1	mol26403	CCCc1nc2ccccc2[nH]1
5.74	AttenGpKa training set	1	0	CC(C)n1c[nH+]c2ccccc21	CC(C)n1cnc2ccccc21	mol4520	CC(C)n1cnc2ccccc21
5.46	AttenGpKa training set	1	0	CCCn1c[nH+]c2ccccc21	CCCn1cnc2ccccc21	mol4539	CCCn1cnc2ccccc21
6.49	AttenGpKa training set	1	0	Cc1ccc2c(c1)[nH+]c(C)n2C	Cc1ccc2c(c1)nc(C)n2C	mol26404	Cc1ccc2c(c1)nc(C)n2C
5.07	AttenGpKa training set	1	0	CCn1c[nH+]c2ccc(C)cc21	CCn1cnc2ccc(C)cc21	mol26405	CCn1cnc2ccc(C)cc21
6.71	AttenGpKa training set	1	0	Cc1cc(C)c2[nH+]c(C)[nH]c2c1	Cc1cc(C)c2nc(C)[nH]c2c1	mol26406	Cc1cc(C)c2nc(C)[nH]c2c1
5.97	AttenGpKa training set	1	0	Cc1ccc2[nH+]c(C)n(C)c2c1	Cc1ccc2nc(C)n(C)c2c1	mol26407	Cc1ccc2nc(C)n(C)c2c1
10.2	AttenGpKa training set	1	0	[NH3+]CCc1c[nH]c2ccccc12	NCCc1c[nH]c2ccccc12	mol2558	NCCc1c[nH]c2ccccc12
16.6	AttenGpKa training set	0	-1	NCCc1c[nH]c2ccccc12	NCCc1c[n-]c2ccccc12	mol2558	NCCc1c[nH]c2ccccc12
17.13	AttenGpKa training set	-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
3.84	AttenGpKa training set	0	-1	O=C(O)c1cc2ccccc2[nH]1	O=C([O-])c1cc2ccccc2[nH]1,O=C(O)c1cc2ccccc2[n-]1	mol10945	O=C(O)c1cc2ccccc2[nH]1
16.92	AttenGpKa training set	-1	-2	O=C([O-])c1ccc2cc[nH]c2c1,O=C(O)c1ccc2cc[n-]c2c1	O=C([O-])c1ccc2cc[n-]c2c1	mol26410	O=C(O)c1ccc2cc[nH]c2c1
15.59	AttenGpKa training set	-1	-2	O=C(O)c1c[n-]c2ccccc12,O=C([O-])c1c[nH]c2ccccc12	O=C([O-])c1c[n-]c2ccccc12	mol10946	O=C(O)c1c[nH]c2ccccc12
5.29	AttenGpKa training set	0	-1	O=C(O)c1c[nH]c2ccccc12	O=C(O)c1c[n-]c2ccccc12,O=C([O-])c1c[nH]c2ccccc12	mol10946	O=C(O)c1c[nH]c2ccccc12
16.91	AttenGpKa training set	-1	-2	OCCc1c[n-]c2ccccc12,[O-]CCc1c[nH]c2ccccc12	[O-]CCc1c[n-]c2ccccc12	mol26411	OCCc1c[nH]c2ccccc12
8.69	AttenGpKa training set	1	0	CNCc1c[nH+]c2ccccn12,C[NH2+]Cc1cnc2ccccn12	CNCc1cnc2ccccn12	mol26413	CNCc1cnc2ccccn12
11.5	AttenGpKa training set	0	-1	CN(C)c1nc2ccccc2[nH]1	CN(C)c1nc2ccccc2[n-]1	mol4506	CN(C)c1nc2ccccc2[nH]1
8.12	AttenGpKa training set	1	0	[NH3+]CCn1cnc2ccccc21,NCCn1c[nH+]c2ccccc21	NCCn1cnc2ccccc21	mol4489	NCCn1cnc2ccccc21
4.22	AttenGpKa training set	2	1	[NH3+]CCn1c[nH+]c2ccccc21	[NH3+]CCn1cnc2ccccc21,NCCn1c[nH+]c2ccccc21	mol4489	NCCn1cnc2ccccc21
2.35	AttenGpKa training set	2	1	Cc1[nH+]c2cccc([NH3+])c2n1C	Cc1[nH+]c2cccc(N)c2n1C,Cc1nc2cccc([NH3+])c2n1C	mol4487	Cc1nc2cccc(N)c2n1C
6.66	AttenGpKa training set	1	0	Cc1[nH+]c2cccc(N)c2n1C,Cc1nc2cccc([NH3+])c2n1C	Cc1nc2cccc(N)c2n1C	mol4487	Cc1nc2cccc(N)c2n1C
9.34	AttenGpKa training set	0	-1	NCCc1nc2ccccc2[nH]1	NCCc1nc2ccccc2[n-]1	mol26414	NCCc1nc2ccccc2[nH]1
3.38	AttenGpKa training set	2	1	Cc1[nH+]c2cc([NH3+])ccc2n1C	Cc1nc2cc([NH3+])ccc2n1C,Cc1[nH+]c2cc(N)ccc2n1C	mol4488	Cc1nc2cc(N)ccc2n1C
7.0	AttenGpKa training set	1	0	Cc1nc2cc([NH3+])ccc2n1C,Cc1[nH+]c2cc(N)ccc2n1C	Cc1nc2cc(N)ccc2n1C	mol4488	Cc1nc2cc(N)ccc2n1C
14.4	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc2cc[nH]c2c1	O=[N+]([O-])c1ccc2cc[n-]c2c1	mol7694	O=[N+]([O-])c1ccc2cc[nH]c2c1
14.75	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc2[nH]ccc2c1	O=[N+]([O-])c1ccc2[n-]ccc2c1	mol7693	O=[N+]([O-])c1ccc2[nH]ccc2c1
10.12	AttenGpKa training set	0	-1	O=[N+]([O-])c1c[nH]c2ccccc12	O=[N+]([O-])c1c[n-]c2ccccc12	mol10496	O=[N+]([O-])c1c[nH]c2ccccc12
5.29	AttenGpKa training set	1	0	OCCn1c[nH+]c2ccccc21	OCCn1cnc2ccccc21	mol4516	OCCn1cnc2ccccc21
5.4	AttenGpKa training set	1	0	C[C@@H]([OH2+])c1nc2ccccc2[nH]1,C[C@@H](O)c1[nH]c2ccccc2[nH+]1	C[C@@H](O)c1nc2ccccc2[nH]1	mol26421	CC(O)c1nc2ccccc2[nH]1
6.38	AttenGpKa training set	1	0	COc1ccc2[nH]c(C)[nH+]c2c1	COc1ccc2[nH]c(C)nc2c1	mol26422	COc1ccc2[nH]c(C)nc2c1
4.82	AttenGpKa training set	1	0	COc1[nH+]c2ccccc2n1C	COc1nc2ccccc2n1C	mol26423	COc1nc2ccccc2n1C
5.78	AttenGpKa training set	1	0	COc1ccc2c(c1)[nH+]cn2C	COc1ccc2c(c1)ncn2C	mol26424	COc1ccc2c(c1)ncn2C
5.25	AttenGpKa training set	1	0	COc1cccc2c1[nH+]cn2C	COc1cccc2c1ncn2C	mol26425	COc1cccc2c1ncn2C
5.6	AttenGpKa training set	1	0	CCOc1ccc2[nH]c[nH+]c2c1	CCOc1ccc2[nH]cnc2c1	mol12783	CCOc1ccc2[nH]cnc2c1
5.65	AttenGpKa training set	1	0	COc1ccc2[nH+]cn(C)c2c1	COc1ccc2ncn(C)c2c1	mol26426	COc1ccc2ncn(C)c2c1
5.55	AttenGpKa training set	1	0	Cn1c(CO)[nH+]c2ccccc21	Cn1c(CO)nc2ccccc21	mol4519	Cn1c(CO)nc2ccccc21
11.45	AttenGpKa training set	0	-1	Cn1c(CO)nc2ccccc21	Cn1c(C[O-])nc2ccccc21,Cn1c([CH-]O)nc2ccccc21	mol4519	Cn1c(CO)nc2ccccc21
12.1	AttenGpKa training set	0	-1	CCOc1nc2ccccc2[nH]1	CCOc1nc2ccccc2[n-]1	mol26427	CCOc1nc2ccccc2[nH]1
4.18	AttenGpKa training set	1	0	CCOc1[nH]c2ccccc2[nH+]1	CCOc1nc2ccccc2[nH]1	mol26427	CCOc1nc2ccccc2[nH]1
8.14	AttenGpKa training set	1	0	[NH3+]CCn1nnc2ccccc21,NCCn1[nH+]nc2ccccc21,NCCn1n[nH+]c2ccccc21	NCCn1nnc2ccccc21	mol26428	NCCn1nnc2ccccc21
7.5	AttenGpKa training set	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
3.33	AttenGpKa training set	1	0	O=[N+]([O-])c1cccc2[nH]c[nH+]c12	O=[N+]([O-])c1cccc2[nH]cnc12	mol4534	O=[N+]([O-])c1cccc2[nH]cnc12
11.69	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc2[nH]ncc2c1	O=[N+]([O-])c1ccc2[n-]ncc2c1	mol10056	O=[N+]([O-])c1ccc2[nH]ncc2c1
-0.96	AttenGpKa training set	1	0	O=[N+]([O-])c1ccc2[nH][nH+]cc2c1	O=[N+]([O-])c1ccc2[nH]ncc2c1	mol10056	O=[N+]([O-])c1ccc2[nH]ncc2c1
6.9	AttenGpKa training set	0	-1	O=[N+]([O-])c1nc2ccccc2[nH]1	O=[N+]([O-])c1nc2ccccc2[n-]1	mol26429	O=[N+]([O-])c1nc2ccccc2[nH]1
-0.99	AttenGpKa training set	1	0	O=[N+]([O-])c1cccc2c[nH+][nH]c12	O=[N+]([O-])c1cccc2cn[nH]c12	mol10058	O=[N+]([O-])c1cccc2cn[nH]c12
12.48	AttenGpKa training set	0	-1	O=[N+]([O-])c1cccc2cn[nH]c12	O=[N+]([O-])c1cccc2cn[n-]c12	mol10058	O=[N+]([O-])c1cccc2cn[nH]c12
-0.97	AttenGpKa training set	1	0	O=[N+]([O-])c1ccc2c[nH+][nH]c2c1	O=[N+]([O-])c1ccc2cn[nH]c2c1	mol10057	O=[N+]([O-])c1ccc2cn[nH]c2c1
11.67	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc2cn[nH]c2c1	O=[N+]([O-])c1ccc2cn[n-]c2c1	mol10057	O=[N+]([O-])c1ccc2cn[nH]c2c1
0.24	AttenGpKa training set	1	0	O=[N+]([O-])c1cccc2[nH][nH+]cc12	O=[N+]([O-])c1cccc2[nH]ncc12	mol10055	O=[N+]([O-])c1cccc2[nH]ncc12
11.57	AttenGpKa training set	0	-1	O=[N+]([O-])c1cccc2[nH]ncc12	O=[N+]([O-])c1cccc2[n-]ncc12	mol10055	O=[N+]([O-])c1cccc2[nH]ncc12
3.48	AttenGpKa training set	1	0	O=[N+]([O-])c1ccc2[nH]c[nH+]c2c1	O=[N+]([O-])c1ccc2[nH]cnc2c1	mol4535	O=[N+]([O-])c1ccc2[nH]cnc2c1
10.8	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc2[nH]cnc2c1	O=[N+]([O-])c1ccc2[n-]cnc2c1	mol4535	O=[N+]([O-])c1ccc2[nH]cnc2c1
6.65	AttenGpKa training set	1	0	Cc1[nH]c2cc(N)cc(O)c2[nH+]1,Cc1[nH]c2cc([NH3+])cc([O-])c2[nH+]1,Cc1nc2c(O)cc([NH3+])cc2[nH]1	Cc1nc2c([O-])cc([NH3+])cc2[nH]1,Cc1nc2c(O)cc(N)cc2[nH]1,Cc1[nH]c2cc(N)cc([O-])c2[nH+]1	mol26431	Cc1nc2c(O)cc(N)cc2[nH]1
6.32	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc2[nH]nnc2c1	O=[N+]([O-])c1ccc2[n-]nnc2c1	mol26432	O=[N+]([O-])c1ccc2[nH]nnc2c1
4.25	AttenGpKa training set	1	0	Cc1cccc2[nH+]c(N)sc12,Cc1cccc2nc([NH3+])sc12	Cc1cccc2nc(N)sc12	mol4550	Cc1cccc2nc(N)sc12
11.8	AttenGpKa training set	0	-1	CSc1nc2ccccc2[nH]1	CSc1nc2ccccc2[n-]1	mol26433	CSc1nc2ccccc2[nH]1
5.07	AttenGpKa training set	0	-1	COc1ccc2c(c1)[nH+]nn2[O-],COc1ccc2c(c1)nnn2O	COc1ccc2c(c1)nnn2[O-]	mol12853	COc1ccc2c(c1)nnn2O
4.66	AttenGpKa training set	1	0	Cn1c[nH+]c2ccc(Cl)cc21	Cn1cnc2ccc(Cl)cc21	mol26435	Cn1cnc2ccc(Cl)cc21
5.25	AttenGpKa training set	1	0	Cc1[nH]c2ccc(Cl)cc2[nH+]1	Cc1nc2cc(Cl)ccc2[nH]1	mol26436	Cc1nc2cc(Cl)ccc2[nH]1
4.66	AttenGpKa training set	1	0	Cn1c[nH+]c2cc(Cl)ccc21	Cn1cnc2cc(Cl)ccc21	mol26437	Cn1cnc2cc(Cl)ccc21
8.3	AttenGpKa training set	0	-1	O=c1[nH]c2cc(Cl)ccc2o1	O=c1[n-]c2cc(Cl)ccc2o1	mol26438	O=c1[nH]c2cc(Cl)ccc2o1
8.26	AttenGpKa training set	0	-1	O=c1[nH]c2cc(Cl)ccc2o1	O=c1[n-]c2cc(Cl)ccc2o1	mol26438	O=c1[nH]c2cc(Cl)ccc2o1
4.15	AttenGpKa training set	0	-1	[O-]n1n[nH+]c2ccc(Cl)cc21,On1nnc2ccc(Cl)cc21	[O-]n1nnc2ccc(Cl)cc21	mol14039	On1nnc2ccc(Cl)cc21
3.9	AttenGpKa training set	0	-1	[O-]n1n[nH+]c2c(Cl)cccc21,On1nnc2c(Cl)cccc21	[O-]n1nnc2c(Cl)cccc21	mol14037	On1nnc2c(Cl)cccc21
9.9	AttenGpKa training set	0	-1	Fc1cc(F)c2[nH]cnc2c1F	Fc1cc(F)c2[n-]cnc2c1F	mol26439	Fc1cc(F)c2[nH]cnc2c1F
2.5	AttenGpKa training set	1	0	Fc1cc(F)c2[nH]c[nH+]c2c1F	Fc1cc(F)c2[nH]cnc2c1F	mol26439	Fc1cc(F)c2[nH]cnc2c1F
10.7	AttenGpKa training set	0	-1	Fc1cc2nc[nH]c2c(F)c1F	Fc1cc2nc[n-]c2c(F)c1F	mol26440	Fc1cc2nc[nH]c2c(F)c1F
3.1	AttenGpKa training set	1	0	Fc1cc2[nH+]c[nH]c2c(F)c1F	Fc1cc2nc[nH]c2c(F)c1F	mol26440	Fc1cc2nc[nH]c2c(F)c1F
5.9	AttenGpKa training set	1	0	c1[nH]c2c3c(ccc2[nH+]1)CCCC3	c1nc2ccc3c(c2[nH]1)CCCC3	mol5051	c1nc2ccc3c(c2[nH]1)CCCC3
12.6	AttenGpKa training set	0	-1	c1nc2ccc3c(c2[nH]1)CCCC3	c1nc2ccc3c(c2[n-]1)CCCC3	mol5051	c1nc2ccc3c(c2[nH]1)CCCC3
5.89	AttenGpKa training set	1	0	c1[nH]c2cc3c(cc2[nH+]1)CCCC3	c1nc2cc3c(cc2[nH]1)CCCC3	mol5063	c1nc2cc3c(cc2[nH]1)CCCC3
13.16	AttenGpKa training set	0	-1	c1nc2cc3c(cc2[nH]1)CCCC3	c1nc2cc3c(cc2[n-]1)CCCC3	mol5063	c1nc2cc3c(cc2[nH]1)CCCC3
6.6	AttenGpKa training set	1	0	CCc1[nH]c2cc(C)c(C)cc2[nH+]1	CCc1nc2cc(C)c(C)cc2[nH]1	mol26445	CCc1nc2cc(C)c(C)cc2[nH]1
6.22	AttenGpKa training set	1	0	CC(C)(C)c1[nH]c2ccccc2[nH+]1	CC(C)(C)c1nc2ccccc2[nH]1	mol26446	CC(C)(C)c1nc2ccccc2[nH]1
5.31	AttenGpKa training set	1	0	CCCCn1c[nH+]c2ccccc21	CCCCn1cnc2ccccc21	mol4497	CCCCn1cnc2ccccc21
8.52	AttenGpKa training set	1	0	C[NH+](C)Cc1c[nH]c2ccccc12	CN(C)Cc1c[nH]c2ccccc12	mol11522	CN(C)Cc1c[nH]c2ccccc12
16.0	AttenGpKa training set	0	-1	CN(C)Cc1c[nH]c2ccccc12	CN(C)Cc1c[n-]c2ccccc12	mol11522	CN(C)Cc1c[nH]c2ccccc12
16.9	AttenGpKa training set	-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
4.84	AttenGpKa training set	0	-1	O=C(O)Cc1c[nH]c2ccccc12	O=C([O-])Cc1c[nH]c2ccccc12,O=C(O)Cc1c[n-]c2ccccc12	mol1901	O=C(O)Cc1c[nH]c2ccccc12
11.17	AttenGpKa training set	0	-1	Cn1c(/C=N/[O-])[nH+]c2ccccc21,Cn1c(/C=N/O)nc2ccccc21	Cn1c(/C=N/[O-])nc2ccccc21	mol26450	Cn1c(/C=N/O)nc2ccccc21
3.71	AttenGpKa training set	1	0	Cn1c(/C=[NH+]/O)nc2ccccc21,Cn1c(/C=N/O)[nH+]c2ccccc21	Cn1c(/C=N/[O-])[nH+]c2ccccc21,Cn1c(/C=N/O)nc2ccccc21	mol26450	Cn1c(/C=N/O)nc2ccccc21
11.1	AttenGpKa training set	0	-1	C=CSc1nc2ccccc2[nH]1	C=CSc1nc2ccccc2[n-]1	mol26452	C=CSc1nc2ccccc2[nH]1
14.55	AttenGpKa training set	0	-1	Cc1cc2cc([N+](=O)[O-])ccc2[nH]1	Cc1cc2cc([N+](=O)[O-])ccc2[n-]1	mol7691	Cc1cc2cc([N+](=O)[O-])ccc2[nH]1
6.31	AttenGpKa training set	1	0	COc1ccc2c(c1)[nH+]c(C)n2C	COc1ccc2c(c1)nc(C)n2C	mol26454	COc1ccc2c(c1)nc(C)n2C
16.91	AttenGpKa training set	-1	-2	N[C@@H](O)Cc1c[n-]c2ccccc12,N[C@@H]([O-])Cc1c[nH]c2ccccc12	N[C@@H]([O-])Cc1c[n-]c2ccccc12	mol26455	NC(O)Cc1c[nH]c2ccccc12
5.06	AttenGpKa training set	1	0	CCOc1[nH+]c2ccccc2n1C	CCOc1nc2ccccc2n1C	mol26456	CCOc1nc2ccccc2n1C
5.6	AttenGpKa training set	1	0	Cc1ccc2[nH]c([C@H](C)O)[nH+]c2c1,Cc1ccc2[nH]c([C@H](C)[OH2+])nc2c1	Cc1ccc2[nH]c([C@H](C)O)nc2c1	mol26457	Cc1ccc2[nH]c(C(C)O)nc2c1
4.9	AttenGpKa training set	2	1	[NH3+]CC[C@H]1C=[NH+]c2ccc(O)cc21	NCC[C@H]1C=[NH+]c2ccc(O)cc21,[NH3+]CC[C@H]1C=Nc2ccc(O)cc21,[NH3+]CC[C@H]1C=[NH+]c2ccc([O-])cc21	mol26458	NCCC1C=Nc2ccc(O)cc21
11.0	AttenGpKa training set	0	-1	NCCc1c[nH]c2ccc(O)cc12,[NH3+]CCc1c[nH]c2ccc([O-])cc12	NCCc1c[nH]c2ccc([O-])cc12,NCCc1c[n-]c2ccc(O)cc12	mol2573	NCCc1c[nH]c2ccc(O)cc12
10.01	AttenGpKa training set	0	-1	NCCc1c[nH]c2ccc(O)cc12,[NH3+]CCc1c[nH]c2ccc([O-])cc12	NCCc1c[nH]c2ccc([O-])cc12,NCCc1c[n-]c2ccc(O)cc12	mol2573	NCCc1c[nH]c2ccc(O)cc12
18.875	AttenGpKa training set	-1	-2	NCCc1c[nH]c2ccc([O-])cc12,NCCc1c[n-]c2ccc(O)cc12	NCCc1c[n-]c2ccc([O-])cc12	mol2573	NCCc1c[nH]c2ccc(O)cc12
3.25	AttenGpKa training set	1	0	Cn1c[nH+]c2cccc([N+](=O)[O-])c21	Cn1cnc2cccc([N+](=O)[O-])c21	mol4531	Cn1cnc2cccc([N+](=O)[O-])c21
0.01	AttenGpKa training set	1	0	Cn1cc2cc([N+](=O)[O-])ccc2[nH+]1	Cn1cc2cc([N+](=O)[O-])ccc2n1	mol26459	Cn1cc2cc([N+](=O)[O-])ccc2n1
4.21	AttenGpKa training set	1	0	Cc1[nH]c2ccc([N+](=O)[O-])cc2[nH+]1	Cc1nc2cc([N+](=O)[O-])ccc2[nH]1	mol4532	Cc1nc2cc([N+](=O)[O-])ccc2[nH]1
10.42	AttenGpKa training set	0	-1	Cc1nc2cc([N+](=O)[O-])ccc2[nH]1	Cc1nc2cc([N+](=O)[O-])ccc2[n-]1	mol4532	Cc1nc2cc([N+](=O)[O-])ccc2[nH]1
-1.52	AttenGpKa training set	1	0	Cn1[nH+]cc2cc([N+](=O)[O-])ccc21	Cn1ncc2cc([N+](=O)[O-])ccc21	mol26460	Cn1ncc2cc([N+](=O)[O-])ccc21
3.86	AttenGpKa training set	1	0	Cn1c[nH+]c2c([N+](=O)[O-])cccc21	Cn1cnc2c([N+](=O)[O-])cccc21	mol4528	Cn1cnc2c([N+](=O)[O-])cccc21
3.66	AttenGpKa training set	1	0	Cn1c[nH+]c2cc([N+](=O)[O-])ccc21	Cn1cnc2cc([N+](=O)[O-])ccc21	mol4529	Cn1cnc2cc([N+](=O)[O-])ccc21
4.2	AttenGpKa training set	1	0	Cn1c[nH+]c2ccc([N+](=O)[O-])cc21	Cn1cnc2ccc([N+](=O)[O-])cc21	mol4530	Cn1cnc2ccc([N+](=O)[O-])cc21
-1.49	AttenGpKa training set	1	0	Cn1[nH+]cc2ccc([N+](=O)[O-])cc21	Cn1ncc2ccc([N+](=O)[O-])cc21	mol26461	Cn1ncc2ccc([N+](=O)[O-])cc21
5.8	AttenGpKa training set	1	0	COc1cc2[nH]c[nH+]c2cc1OC	COc1cc2nc[nH]c2cc1OC	mol26463	COc1cc2nc[nH]c2cc1OC
5.5	AttenGpKa training set	1	0	COc1ccc(OC)c2[nH+]c[nH]c12	COc1ccc(OC)c2[nH]cnc12	mol26464	COc1ccc(OC)c2[nH]cnc12
2.2	AttenGpKa training set	1	0	O=[N+]([O-])c1ccc2[nH]c[n+](O)c2c1	O=[N+]([O-])c1ccc2[nH]c[n+]([O-])c2c1,O=[N+]([O-])c1ccc2[n-]c[n+](O)c2c1	mol26465	O=[N+]([O-])c1ccc2[nH]c[n+](O)c2c1
6.1	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc2[nH]c[n+]([O-])c2c1,O=[N+]([O-])c1ccc2[n-]c[n+](O)c2c1	O=[N+]([O-])c1ccc2[n-]c[n+]([O-])c2c1	mol26466	O=[N+]([O-])c1ccc2[nH]c[n+]([O-])c2c1
3.05	AttenGpKa training set	1	0	O=[N+]([O-])c1ccc2[nH]c[nH+]c2c1O	O=[N+]([O-])c1ccc2[nH]cnc2c1O,O=[N+]([O-])c1ccc2[nH]c[nH+]c2c1[O-]	mol26467	O=[N+]([O-])c1ccc2[nH]cnc2c1O
3.05	AttenGpKa training set	1	0	O=[N+]([O-])c1cc(O)c2[nH+]c[nH]c2c1	O=[N+]([O-])c1cc(O)c2nc[nH]c2c1,O=[N+]([O-])c1cc([O-])c2[nH+]c[nH]c2c1	mol26468	O=[N+]([O-])c1cc(O)c2nc[nH]c2c1
3.33	AttenGpKa training set	0	-1	O=[N+]([O-])c1cccc2c1nnn2O,O=[N+]([O-])c1cccc2c1[nH+]nn2[O-]	O=[N+]([O-])c1cccc2c1nnn2[O-]	mol26469	O=[N+]([O-])c1cccc2c1nnn2O
-2.28	AttenGpKa training set	1	0	O=[N+]([O-])c1cccc2c1[nH+]nn2O,O=[N+]([O-])c1cccc2c1n[nH+]n2O	O=[N+]([O-])c1cccc2c1nnn2O,O=[N+]([O-])c1cccc2c1[nH+]nn2[O-]	mol26469	O=[N+]([O-])c1cccc2c1nnn2O
2.75	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc2[nH+]nn([O-])c2c1,O=[N+]([O-])c1ccc2nnn(O)c2c1	O=[N+]([O-])c1ccc2nnn([O-])c2c1	mol26470	O=[N+]([O-])c1ccc2nnn(O)c2c1
-2.59	AttenGpKa training set	1	0	O=[N+]([O-])c1ccc2n[nH+]n(O)c2c1,O=[N+]([O-])c1ccc2[nH+]nn(O)c2c1	O=[N+]([O-])c1ccc2[nH+]nn([O-])c2c1,O=[N+]([O-])c1ccc2nnn(O)c2c1	mol26470	O=[N+]([O-])c1ccc2nnn(O)c2c1
4.29	AttenGpKa training set	1	0	COc1ccc2sc([NH3+])nc2c1,COc1ccc2sc(N)[nH+]c2c1	COc1ccc2sc(N)nc2c1	mol4545	COc1ccc2sc(N)nc2c1
5.38	AttenGpKa training set	1	0	Cc1[nH+]c2cc(Cl)ccc2n1C	Cc1nc2cc(Cl)ccc2n1C	mol26471	Cc1nc2cc(Cl)ccc2n1C
4.09	AttenGpKa training set	0	-1	Cc1c(Cl)ccc2c1nnn2O,Cc1c(Cl)ccc2c1[nH+]nn2[O-]	Cc1c(Cl)ccc2c1nnn2[O-]	mol12859	Cc1c(Cl)ccc2c1nnn2O
4.57	AttenGpKa training set	0	-1	Cc1cc2nnn(O)c2cc1Cl,Cc1cc2[nH+]nn([O-])c2cc1Cl	Cc1cc2nnn([O-])c2cc1Cl	mol12858	Cc1cc2nnn(O)c2cc1Cl
6.91	AttenGpKa training set	1	0	[NH3+]c1nc2cc3ccccc3cc2[nH]1,Nc1[nH]c2cc3ccccc3cc2[nH+]1	Nc1nc2cc3ccccc3cc2[nH]1	mol5054	Nc1nc2cc3ccccc3cc2[nH]1
12.64	AttenGpKa training set	0	-1	Nc1nc2cc3ccccc3cc2[nH]1	Nc1nc2cc3ccccc3cc2[n-]1	mol5054	Nc1nc2cc3ccccc3cc2[nH]1
11.47	AttenGpKa training set	0	-1	Oc1nc2cc3ccccc3cc2[nH]1	Oc1nc2cc3ccccc3cc2[n-]1,[O-]c1nc2cc3ccccc3cc2[nH]1	mol5061	Oc1nc2cc3ccccc3cc2[nH]1
3.44	AttenGpKa training set	1	0	Clc1cc(Cl)c2[nH+]c[nH]c2c1	Clc1cc(Cl)c2nc[nH]c2c1	mol26473	Clc1cc(Cl)c2nc[nH]c2c1
3.9	AttenGpKa training set	1	0	Clc1cc2[nH]c[nH+]c2cc1Cl	Clc1cc2nc[nH]c2cc1Cl	mol26474	Clc1cc2nc[nH]c2cc1Cl
3.9	AttenGpKa training set	1	0	FC(F)(F)c1[nH]c2ccccc2[nH+]1	FC(F)(F)c1nc2ccccc2[nH]1	mol26475	FC(F)(F)c1nc2ccccc2[nH]1
4.22	AttenGpKa training set	1	0	FC(F)(F)c1ccc2[nH]c[nH+]c2c1	FC(F)(F)c1ccc2[nH]cnc2c1	mol7791	FC(F)(F)c1ccc2[nH]cnc2c1
0.05	AttenGpKa training set	2	1	c1ccc(-[n+]2cn3c([nH+]2)CCC3)nc1,c1ccc(-[n+]2cn3c(n2)CCC3)[nH+]c1	c1ccc(-[n+]2cn3c(n2)CCC3)nc1	mol26477	c1ccc(-[n+]2cn3c(n2)CCC3)nc1
7.58	AttenGpKa training set	1	0	Nc1[nH]c2cc3c(cc2[nH+]1)CCCC3,[NH3+]c1nc2cc3c(cc2[nH]1)CCCC3	Nc1nc2cc3c(cc2[nH]1)CCCC3	mol5055	Nc1nc2cc3c(cc2[nH]1)CCCC3
12.05	AttenGpKa training set	0	-1	O=c1[nH]c2cc3c(cc2[nH]1)CCCC3	O=c1[n-]c2cc3c(cc2[nH]1)CCCC3	mol11579	O=c1[nH]c2cc3c(cc2[nH]1)CCCC3
6.6	AttenGpKa training set	1	0	Cc1cc2[nH]c(C(C)C)[nH+]c2cc1C	Cc1cc2nc(C(C)C)[nH]c2cc1C	mol26480	Cc1cc2nc(C(C)C)[nH]c2cc1C
8.11	AttenGpKa training set	1	0	CNCCc1[nH]c2cc(C)ccc2[nH+]1,C[NH2+]CCc1nc2ccc(C)cc2[nH]1	CNCCc1nc2ccc(C)cc2[nH]1	mol26483	CNCCc1nc2ccc(C)cc2[nH]1
9.4	AttenGpKa training set	0	-1	Fc1c(F)c(F)c2[nH]cnc2c1F	Fc1c(F)c(F)c2[n-]cnc2c1F	mol26484	Fc1c(F)c(F)c2[nH]cnc2c1F
2.1	AttenGpKa training set	1	0	Fc1c(F)c(F)c2[nH+]c[nH]c2c1F	Fc1c(F)c(F)c2[nH]cnc2c1F	mol26484	Fc1c(F)c(F)c2[nH]cnc2c1F
11.7	AttenGpKa training set	0	-1	COC(=O)Cc1nc2ccccc2[nH]1	COC(=O)Cc1nc2ccccc2[n-]1	mol4522	COC(=O)Cc1nc2ccccc2[nH]1
17.03	AttenGpKa training set	-1	-2	COc1ccc2[n-]c(C(=O)O)cc2c1,COc1ccc2[nH]c(C(=O)[O-])cc2c1	COc1ccc2[n-]c(C(=O)[O-])cc2c1	mol11332	COc1ccc2[nH]c(C(=O)O)cc2c1
4.2	AttenGpKa training set	1	0	Cc1[nH+]c2ccc([N+](=O)[O-])cc2n1C	Cc1nc2ccc([N+](=O)[O-])cc2n1C	mol4508	Cc1nc2ccc([N+](=O)[O-])cc2n1C
4.4	AttenGpKa training set	1	0	Cc1[nH+]c2cc([N+](=O)[O-])ccc2n1C	Cc1nc2cc([N+](=O)[O-])ccc2n1C	mol4507	Cc1nc2cc([N+](=O)[O-])ccc2n1C
5.5	AttenGpKa training set	1	0	COc1ccc2[nH]c([C@H](C)O)[nH+]c2c1,COc1ccc2[nH]c([C@H](C)[OH2+])nc2c1	COc1ccc2[nH]c([C@H](C)O)nc2c1	mol26487	COc1ccc2[nH]c(C(C)O)nc2c1
4.1	AttenGpKa training set	1	0	COc1c([N+](=O)[O-])ccc2[nH]c[nH+]c12	COc1c([N+](=O)[O-])ccc2[nH]cnc12	mol26488	COc1c([N+](=O)[O-])ccc2[nH]cnc12
3.9	AttenGpKa training set	1	0	Cc1[nH]c2ccc([N+](=O)[O-])c(O)c2[nH+]1	Cc1nc2c(O)c([N+](=O)[O-])ccc2[nH]1,Cc1[nH]c2ccc([N+](=O)[O-])c([O-])c2[nH+]1	mol26489	Cc1nc2c(O)c([N+](=O)[O-])ccc2[nH]1
3.9	AttenGpKa training set	1	0	Cc1[nH]c2cc([N+](=O)[O-])cc(O)c2[nH+]1	Cc1[nH]c2cc([N+](=O)[O-])cc([O-])c2[nH+]1,Cc1nc2c(O)cc([N+](=O)[O-])cc2[nH]1	mol26490	Cc1nc2c(O)cc([N+](=O)[O-])cc2[nH]1
-2.67	AttenGpKa training set	1	0	COn1n[nH+]c2ccc([N+](=O)[O-])cc21,COn1[nH+]nc2ccc([N+](=O)[O-])cc21	COn1nnc2ccc([N+](=O)[O-])cc21	mol26492	COn1nnc2ccc([N+](=O)[O-])cc21
-2.22	AttenGpKa training set	1	0	COn1[nH+]nc2c([N+](=O)[O-])cccc21,COn1n[nH+]c2c([N+](=O)[O-])cccc21	COn1nnc2c([N+](=O)[O-])cccc21	mol26493	COn1nnc2c([N+](=O)[O-])cccc21
3.43	AttenGpKa training set	0	-1	Cc1cc([N+](=O)[O-])cc2c1[nH+]nn2[O-],Cc1cc([N+](=O)[O-])cc2c1nnn2O	Cc1cc([N+](=O)[O-])cc2c1nnn2[O-]	mol13372	Cc1cc([N+](=O)[O-])cc2c1nnn2O
11.7	AttenGpKa training set	0	-1	c1ccc(-c2nc3ccccc3[nH]2)cc1	c1ccc(-c2nc3ccccc3[n-]2)cc1	mol4537	c1ccc(-c2nc3ccccc3[nH]2)cc1
5.0	AttenGpKa training set	1	0	c1ccc(-c2[nH]c3ccccc3[nH+]2)cc1	c1ccc(-c2nc3ccccc3[nH]2)cc1	mol4537	c1ccc(-c2nc3ccccc3[nH]2)cc1
16.13	AttenGpKa training set	0	-1	Brc1ccc2[nH]ccc2c1	Brc1ccc2[n-]ccc2c1	mol10514	Brc1ccc2[nH]ccc2c1
-2.3	AttenGpKa training set	1	0	C[n+]1nn(O)c2cccc([N+](=O)[O-])c21	[CH2-][n+]1nn(O)c2cccc([N+](=O)[O-])c21,C[n+]1nn([O-])c2cccc([N+](=O)[O-])c21	mol26495	C[n+]1nn(O)c2cccc([N+](=O)[O-])c21
-2.35	AttenGpKa training set	1	0	C[n+]1nn(O)c2cc([N+](=O)[O-])ccc21	C[n+]1nn([O-])c2cc([N+](=O)[O-])ccc21,[CH2-][n+]1nn(O)c2cc([N+](=O)[O-])ccc21	mol26496	C[n+]1nn(O)c2cc([N+](=O)[O-])ccc21
-4.31	AttenGpKa training set	1	0	c1ccc(-c2[nH+]oc3ccccc23)cc1	c1ccc(-c2noc3ccccc23)cc1	mol26497	c1ccc(-c2noc3ccccc23)cc1
11.1	AttenGpKa training set	0	-1	c1cncc(-c2nc3ccccc3[nH]2)c1	c1cncc(-c2nc3ccccc3[n-]2)c1	mol4540	c1cncc(-c2nc3ccccc3[nH]2)c1
-1.78	AttenGpKa training set	1	0	Brc1[nH+][nH]c2ccccc12	Brc1n[nH]c2ccccc12	mol26498	Brc1n[nH]c2ccccc12
4.66	AttenGpKa training set	1	0	Brc1ccc2[nH]c[nH+]c2c1	Brc1ccc2[nH]cnc2c1	mol7784	Brc1ccc2[nH]cnc2c1
12.02	AttenGpKa training set	0	-1	Brc1ccc2[nH]cnc2c1	Brc1ccc2[n-]cnc2c1	mol7784	Brc1ccc2[nH]cnc2c1
4.2	AttenGpKa training set	1	0	Brc1cccc2[nH]c[nH+]c12	Brc1cccc2[nH]cnc12	mol7783	Brc1cccc2[nH]cnc12
5.6	AttenGpKa training set	1	0	C[C@H](O)c1[nH]c2ccc(Cl)cc2[nH+]1,C[C@H]([OH2+])c1nc2cc(Cl)ccc2[nH]1	C[C@H](O)c1nc2cc(Cl)ccc2[nH]1	mol26499	CC(O)c1nc2cc(Cl)ccc2[nH]1
6.02	AttenGpKa training set	0	-1	O=[N+]([O-])c1c(Cl)ccc2[nH]nnc12	O=[N+]([O-])c1c(Cl)ccc2[n-]nnc12	mol26500	O=[N+]([O-])c1c(Cl)ccc2[nH]nnc12
9.72	AttenGpKa training set	0	-1	S=c1[nH]c2cc3ccccc3cc2[nH]1	S=c1[n-]c2cc3ccccc3cc2[nH]1	mol11548	S=c1[nH]c2cc3ccccc3cc2[nH]1
6.54	AttenGpKa training set	1	0	CCc1[nH]c2cc3c(cc2[nH+]1)CCCC3	CCc1nc2cc3c(cc2[nH]1)CCCC3	mol5060	CCc1nc2cc3c(cc2[nH]1)CCCC3
3.97	AttenGpKa training set	0	-1	[O-]n1n[nH+]c2ccc(C(F)(F)F)cc21,On1nnc2ccc(C(F)(F)F)cc21	[O-]n1nnc2ccc(C(F)(F)F)cc21	mol13470	On1nnc2ccc(C(F)(F)F)cc21
3.6	AttenGpKa training set	0	-1	O=C(O)C(=O)Cc1c[nH]c2ccccc12	O=C(O)C(=O)Cc1c[n-]c2ccccc12,O=C(O)C(=O)[CH-]c1c[nH]c2ccccc12,O=C([O-])C(=O)Cc1c[nH]c2ccccc12	mol26502	O=C(O)C(=O)Cc1c[nH]c2ccccc12
12.1	AttenGpKa training set	0	-1	CCN(CC)Cc1nc2ccccc2[nH]1	CCN(CC)Cc1nc2ccccc2[n-]1	mol26503	CCN(CC)Cc1nc2ccccc2[nH]1
3.0	AttenGpKa training set	2	1	CC[NH+](CC)Cc1[nH]c2ccccc2[nH+]1	CCN(CC)Cc1[nH]c2ccccc2[nH+]1,CC[NH+](CC)Cc1nc2ccccc2[nH]1	mol26503	CCN(CC)Cc1nc2ccccc2[nH]1
10.3	AttenGpKa training set	0	-1	S=c1[nH]c2cc3c(cc2[nH]1)CCCC3	S=c1[n-]c2cc3c(cc2[nH]1)CCCC3	mol11591	S=c1[nH]c2cc3c(cc2[nH]1)CCCC3
2.38	AttenGpKa training set	1	0	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)O	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
9.39	AttenGpKa training set	0	-1	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-],N[C@@H](Cc1c[n-]c2ccccc12)C(=O)O	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
16.82	AttenGpKa training set	-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
9.8	AttenGpKa training set	0	-1	CN(C)CCc1c[nH]c2ccc(O)cc12,C[NH+](C)CCc1c[nH]c2ccc([O-])cc12	CN(C)CCc1c[n-]c2ccc(O)cc12,CN(C)CCc1c[nH]c2ccc([O-])cc12	mol15739	CN(C)CCc1c[nH]c2ccc(O)cc12
11.2	AttenGpKa training set	0	-1	CN(C)CCc1c[nH]c2ccc(O)cc12,C[NH+](C)CCc1c[nH]c2ccc([O-])cc12	CN(C)CCc1c[n-]c2ccc(O)cc12,CN(C)CCc1c[nH]c2ccc([O-])cc12	mol15739	CN(C)CCc1c[nH]c2ccc(O)cc12
4.06	AttenGpKa training set	0	-1	O=C(O)[C@@H](O)Cc1c[nH]c2ccccc12	O=C([O-])[C@@H](O)Cc1c[nH]c2ccccc12,O=C(O)[C@@H](O)Cc1c[n-]c2ccccc12,O=C(O)[C@@H]([O-])Cc1c[nH]c2ccccc12,O=C(O)[C-](O)Cc1c[nH]c2ccccc12	mol26507	O=C(O)C(O)Cc1c[nH]c2ccccc12
14.91	AttenGpKa training set	-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
2.54	AttenGpKa training set	1	0	Clc1[nH]c2c3c(ccc2[nH+]1)CCCC3	Clc1nc2ccc3c(c2[nH]1)CCCC3	mol5049	Clc1nc2ccc3c(c2[nH]1)CCCC3
2.64	AttenGpKa training set	1	0	Clc1[nH]c2cc3c(cc2[nH+]1)CCCC3	Clc1nc2cc3c(cc2[nH]1)CCCC3	mol5057	Clc1nc2cc3c(cc2[nH]1)CCCC3
4.5	AttenGpKa training set	1	0	COc1cc2[nH+]c(C)[nH]c2cc1[N+](=O)[O-]	COc1cc2nc(C)[nH]c2cc1[N+](=O)[O-]	mol26510	COc1cc2nc(C)[nH]c2cc1[N+](=O)[O-]
4.5	AttenGpKa training set	1	0	COc1ccc2[nH]c(C)[nH+]c2c1[N+](=O)[O-]	COc1ccc2[nH]c(C)nc2c1[N+](=O)[O-]	mol26511	COc1ccc2[nH]c(C)nc2c1[N+](=O)[O-]
3.17	AttenGpKa training set	1	0	COc1[nH+]c2cc([N+](=O)[O-])ccc2n1C	COc1nc2cc([N+](=O)[O-])ccc2n1C	mol26512	COc1nc2cc([N+](=O)[O-])ccc2n1C
4.1	AttenGpKa training set	1	0	C[C@H](O)c1[nH]c2ccc([N+](=O)[O-])cc2[nH+]1	C[C@H](O)c1nc2cc([N+](=O)[O-])ccc2[nH]1	mol26513	CC(O)c1nc2cc([N+](=O)[O-])ccc2[nH]1
-0.89	AttenGpKa training set	1	0	O=[N+]([O-])c1cc2c[nH+][nH]c2cc1[N+](=O)[O-]	O=[N+]([O-])c1cc2cn[nH]c2cc1[N+](=O)[O-]	mol15695	O=[N+]([O-])c1cc2cn[nH]c2cc1[N+](=O)[O-]
5.6	AttenGpKa training set	1	0	c1ccc(Cc2[nH]c3ccccc3[nH+]2)cc1	c1ccc(Cc2nc3ccccc3[nH]2)cc1	mol4495	c1ccc(Cc2nc3ccccc3[nH]2)cc1
12.7	AttenGpKa training set	0	-1	c1ccc(Cc2nc3ccccc3[nH]2)cc1	c1ccc(Cc2nc3ccccc3[n-]2)cc1	mol4495	c1ccc(Cc2nc3ccccc3[nH]2)cc1
4.01	AttenGpKa training set	1	0	CCOc1[nH]c2cc3ccccc3cc2[nH+]1	CCOc1nc2cc3ccccc3cc2[nH]1	mol26516	CCOc1nc2cc3ccccc3cc2[nH]1
11.01	AttenGpKa training set	0	-1	CCOc1nc2cc3ccccc3cc2[nH]1	CCOc1nc2cc3ccccc3cc2[n-]1	mol26516	CCOc1nc2cc3ccccc3cc2[nH]1
3.97	AttenGpKa training set	0	-1	[O-]n1n[nH+]c2ccc(Br)cc21,On1nnc2ccc(Br)cc21	[O-]n1nnc2ccc(Br)cc21	mol14040	On1nnc2ccc(Br)cc21
4.18	AttenGpKa training set	0	-1	[O-]n1n[nH+]c2cc(Br)ccc21,On1nnc2cc(Br)ccc21	[O-]n1nnc2cc(Br)ccc21	mol26517	On1nnc2cc(Br)ccc21
7.54	AttenGpKa training set	1	0	CN(C)c1[nH]c2cc3c(cc2[nH+]1)CCCC3,C[NH+](C)c1nc2cc3c(cc2[nH]1)CCCC3	CN(C)c1nc2cc3c(cc2[nH]1)CCCC3	mol5058	CN(C)c1nc2cc3c(cc2[nH]1)CCCC3
7.47	AttenGpKa training set	1	0	CN(C)c1[nH]c2c3c(ccc2[nH+]1)CCCC3,C[NH+](C)c1nc2ccc3c(c2[nH]1)CCCC3	CN(C)c1nc2ccc3c(c2[nH]1)CCCC3	mol5050	CN(C)c1nc2ccc3c(c2[nH]1)CCCC3
12.8	AttenGpKa training set	0	-1	CN(C)c1nc2ccc3c(c2[nH]1)CCCC3	CN(C)c1nc2ccc3c(c2[n-]1)CCCC3	mol5050	CN(C)c1nc2ccc3c(c2[nH]1)CCCC3
12.1	AttenGpKa training set	0	-1	CCN(CC)CCc1nc2ccccc2[nH]1	CCN(CC)CCc1nc2ccccc2[n-]1	mol4502	CCN(CC)CCc1nc2ccccc2[nH]1
4.9	AttenGpKa training set	1	0	CSc1[nH]c2cc3c(cc2[nH+]1)CCCC3	CSc1nc2cc3c(cc2[nH]1)CCCC3	mol5064	CSc1nc2cc3c(cc2[nH]1)CCCC3
10.65	AttenGpKa training set	0	-1	Cn1c(=S)[nH]c2cc3c(cc21)CCCC3	Cn1c(=S)[n-]c2cc3c(cc21)CCCC3	mol11725	Cn1c(=S)[nH]c2cc3c(cc21)CCCC3
4.6	AttenGpKa training set	1	0	CSc1[nH]c2ccc3c(c2[nH+]1)CCCC3	CSc1nc2c3c(ccc2[nH]1)CCCC3	mol26519	CSc1nc2c3c(ccc2[nH]1)CCCC3
16.9	AttenGpKa training set	-1	-2	Cc1cccc2[n-]cc(C[C@H](N)C(=O)O)c12,Cc1cccc2[nH]cc(C[C@H](N)C(=O)[O-])c12	Cc1cccc2[n-]cc(C[C@H](N)C(=O)[O-])c12	mol26520	Cc1cccc2[nH]cc(C[C@H](N)C(=O)O)c12
18.575	AttenGpKa training set	-2	-3	N[C@@H](Cc1c[n-]c2ccc([O-])cc12)C(=O)O,N[C@@H](Cc1c[n-]c2ccc(O)cc12)C(=O)[O-],N[C@@H](Cc1c[nH]c2ccc([O-])cc12)C(=O)[O-]	N[C@@H](Cc1c[n-]c2ccc([O-])cc12)C(=O)[O-]	mol26522	N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O
11.3	AttenGpKa training set	0	-1	C(=C/c1nc2ccccc2[nH]1)\c1ccccc1	C(=C/c1nc2ccccc2[n-]1)\c1ccccc1	mol26523	C(=C/c1nc2ccccc2[nH]1)\c1ccccc1
2.8	AttenGpKa training set	1	0	Cc1[nH]c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH+]1	Cc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1	mol4527	Cc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1
10.7	AttenGpKa training set	0	-1	Cc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1	Cc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[n-]1	mol4527	Cc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1
4.8	AttenGpKa training set	1	0	COc1ccc(OC)c2[nH]c([C@H](C)[OH2+])nc12,COc1ccc(OC)c2[nH+]c([C@H](C)O)[nH]c12	COc1ccc(OC)c2[nH]c([C@H](C)O)nc12	mol26525	COc1ccc(OC)c2[nH]c(C(C)O)nc12
11.2	AttenGpKa training set	0	-1	Cc1ccc2nc(Cc3ccccc3)[nH]c2c1	Cc1ccc2nc(Cc3ccccc3)[n-]c2c1	mol4496	Cc1ccc2nc(Cc3ccccc3)[nH]c2c1
11.4	AttenGpKa training set	0	-1	c1ccc(CCc2nc3ccccc3[nH]2)cc1	c1ccc(CCc2nc3ccccc3[n-]2)cc1	mol4536	c1ccc(CCc2nc3ccccc3[nH]2)cc1
5.61	AttenGpKa training set	1	0	Cc1cc2[nH]c(-c3ccccc3)[nH+]c2cc1C	Cc1cc2nc(-c3ccccc3)[nH]c2cc1C	mol26526	Cc1cc2nc(-c3ccccc3)[nH]c2cc1C
2.5	AttenGpKa training set	0	-1	O=[N+]([O-])c1cc(O)c2[nH]ncc2c1[N+](=O)[O-],O=[N+]([O-])c1cc([O-])c2[nH][nH+]cc2c1[N+](=O)[O-]	O=[N+]([O-])c1cc([O-])c2[nH]ncc2c1[N+](=O)[O-],O=[N+]([O-])c1cc(O)c2[n-]ncc2c1[N+](=O)[O-]	mol26527	O=[N+]([O-])c1cc(O)c2[nH]ncc2c1[N+](=O)[O-]
3.1	AttenGpKa training set	0	-1	Cc1c(Cl)c([N+](=O)[O-])cc2c1nnn2O,Cc1c(Cl)c([N+](=O)[O-])cc2c1[nH+]nn2[O-]	Cc1c(Cl)c([N+](=O)[O-])cc2c1nnn2[O-]	mol15702	Cc1c(Cl)c([N+](=O)[O-])cc2c1nnn2O
3.17	AttenGpKa training set	0	-1	Cc1c([N+](=O)[O-])cc(Cl)c2[nH+]nn([O-])c12,Cc1c([N+](=O)[O-])cc(Cl)c2nnn(O)c12	Cc1c([N+](=O)[O-])cc(Cl)c2nnn([O-])c12	mol15703	Cc1c([N+](=O)[O-])cc(Cl)c2nnn(O)c12
3.21	AttenGpKa training set	0	-1	Cc1c(Cl)cc2[nH+]nn([O-])c2c1[N+](=O)[O-],Cc1c(Cl)cc2nnn(O)c2c1[N+](=O)[O-]	Cc1c(Cl)cc2nnn([O-])c2c1[N+](=O)[O-]	mol15704	Cc1c(Cl)cc2nnn(O)c2c1[N+](=O)[O-]
10.3	AttenGpKa training set	0	-1	COc1ccc2c(C[C@H]([NH3+])C(=O)[O-])c[nH]c2c1,COc1ccc2c(C[C@H](N)C(=O)O)c[nH]c2c1	COc1ccc2c(C[C@H](N)C(=O)O)c[n-]c2c1,COc1ccc2c(C[C@H](N)C(=O)[O-])c[nH]c2c1	mol26529	COc1ccc2c(C[C@H](N)C(=O)O)c[nH]c2c1
16.7	AttenGpKa training set	-1	-2	COc1ccc2c(C[C@H](N)C(=O)O)c[n-]c2c1,COc1ccc2c(C[C@H](N)C(=O)[O-])c[nH]c2c1	COc1ccc2c(C[C@H](N)C(=O)[O-])c[n-]c2c1	mol26529	COc1ccc2c(C[C@H](N)C(=O)O)c[nH]c2c1
6.2	AttenGpKa training set	1	0	Cc1cc2[nH]c(Cc3ccccc3)[nH+]c2cc1C	Cc1cc2nc(Cc3ccccc3)[nH]c2cc1C	mol26531	Cc1cc2nc(Cc3ccccc3)[nH]c2cc1C
4.4	AttenGpKa training set	1	0	Cc1cc(-c2ccccc2)[o+]c2cc(O)ccc12	Cc1cc(-c2ccccc2)[o+]c2cc([O-])ccc12	mol26532	Cc1cc(-c2ccccc2)[o+]c2cc(O)ccc12
5.38	AttenGpKa training set	1	0	COc1ccc2c(c1)[nH+]cn2C(=O)c1ccccc1,COc1ccc2c(c1)ncn2C(=[OH+])c1ccccc1	COc1ccc2c(c1)ncn2C(=O)c1ccccc1	mol26533	COc1ccc2c(c1)ncn2C(=O)c1ccccc1
16.1	AttenGpKa training set	-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
4.3	AttenGpKa training set	1	0	Ic1cccc2[nH]c[nH+]c12	Ic1cccc2[nH]cnc12	mol7789	Ic1cccc2[nH]cnc12
4.7	AttenGpKa training set	1	0	Ic1ccc2[nH]c[nH+]c2c1	Ic1ccc2[nH]cnc2c1	mol7790	Ic1ccc2[nH]cnc2c1
8.6	AttenGpKa training set	1	0	CCC[NH+](CCC)CCc1c[nH]c2ccccc12	CCCN(CCC)CCc1c[nH]c2ccccc12	mol4317	CCCN(CCC)CCc1c[nH]c2ccccc12
5.24	AttenGpKa training set	0	-1	Clc1c(Cl)c(Cl)c2[nH]nnc2c1Cl	Clc1c(Cl)c(Cl)c2[n-]nnc2c1Cl	mol13829	Clc1c(Cl)c(Cl)c2[nH]nnc2c1Cl
3.15	AttenGpKa training set	1	0	COc1cccc(-c2[nH+]c3ccccc3s2)c1O	COc1cccc(-c2[nH+]c3ccccc3s2)c1[O-],COc1cccc(-c2nc3ccccc3s2)c1O	mol26536	COc1cccc(-c2nc3ccccc3s2)c1O
9.36	AttenGpKa training set	0	-1	COc1cccc(-c2[nH+]c3ccccc3s2)c1[O-],COc1cccc(-c2nc3ccccc3s2)c1O	COc1cccc(-c2nc3ccccc3s2)c1[O-]	mol26536	COc1cccc(-c2nc3ccccc3s2)c1O
4.9	AttenGpKa training set	1	0	COc1cc(Br)c(OC)c2[nH+]c(C)[nH]c12	COc1c(Br)cc(OC)c2[nH]c(C)nc12	mol26538	COc1c(Br)cc(OC)c2[nH]c(C)nc12
16.9	AttenGpKa training set	0	-1	CN(C)Cc1c[nH]c2ccc(OC(=O)c3ccccc3)cc12	CN(C)Cc1c[n-]c2ccc(OC(=O)c3ccccc3)cc12	mol26541	CN(C)Cc1c[nH]c2ccc(OC(=O)c3ccccc3)cc12
3.35	AttenGpKa training set	1	0	COC(=O)Nc1[nH]c2ccc(C(=O)c3ccccc3)cc2[nH+]1,COC(=O)Nc1nc2cc(C(=[OH+])c3ccccc3)ccc2[nH]1,COC(=[OH+])Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1	COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1	mol26543	COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1
9.56	AttenGpKa training set	0	-1	COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1	COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[n-]1,COC(=O)[N-]c1nc2cc(C(=O)c3ccccc3)ccc2[nH]1	mol26543	COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1
9.93	AttenGpKa training set	0	-1	COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1	COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[n-]1,COC(=O)[N-]c1nc2cc(C(=O)c3ccccc3)ccc2[nH]1	mol26543	COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1
3.56	AttenGpKa training set	1	0	CCN(CC)c1ccc(-c2[nH+]c3ccccc3s2)c(O)c1,CC[NH+](CC)c1ccc(-c2[nH+]c3ccccc3s2)c([O-])c1,CC[NH+](CC)c1ccc(-c2nc3ccccc3s2)c(O)c1	CCN(CC)c1ccc(-c2nc3ccccc3s2)c(O)c1,CCN(CC)c1ccc(-c2[nH+]c3ccccc3s2)c([O-])c1,CC[NH+](CC)c1ccc(-c2nc3ccccc3s2)c([O-])c1	mol26544	CCN(CC)c1ccc(-c2nc3ccccc3s2)c(O)c1
8.43	AttenGpKa training set	0	-1	CCN(CC)c1ccc(-c2nc3ccccc3s2)c(O)c1,CCN(CC)c1ccc(-c2[nH+]c3ccccc3s2)c([O-])c1,CC[NH+](CC)c1ccc(-c2nc3ccccc3s2)c([O-])c1	CCN(CC)c1ccc(-c2nc3ccccc3s2)c([O-])c1	mol26544	CCN(CC)c1ccc(-c2nc3ccccc3s2)c(O)c1
10.11	AttenGpKa training set	0	-1	CCN(CC)c1ccc(-c2nc3ccccc3s2)c(O)c1,CCN(CC)c1ccc(-c2[nH+]c3ccccc3s2)c([O-])c1,CC[NH+](CC)c1ccc(-c2nc3ccccc3s2)c([O-])c1	CCN(CC)c1ccc(-c2nc3ccccc3s2)c([O-])c1	mol26544	CCN(CC)c1ccc(-c2nc3ccccc3s2)c(O)c1
4.25	AttenGpKa training set	2	1	COc1ccc2[nH]c([S@@+]([O-])Cc3[nH+]cc(C)c(OC)c3C)[nH+]c2c1	COc1ccc2[nH]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)[nH+]c2c1,COc1ccc2[nH]c([S@@+]([O-])Cc3[nH+]cc(C)c(OC)c3C)nc2c1	mol16601	COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1
8.66	AttenGpKa training set	1	0	COc1ccc2[nH]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)[nH+]c2c1,COc1ccc2[nH]c([S@@+]([O-])Cc3[nH+]cc(C)c(OC)c3C)nc2c1	COc1ccc2[nH]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1	mol16601	COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1
4.48	AttenGpKa training set	2	1	COCCCOc1cc[nH+]c(C[S@+]([O-])c2[nH]c3ccccc3[nH+]2)c1C	COCCCOc1cc[nH+]c(C[S@+]([O-])c2nc3ccccc3[nH]2)c1C,COCCCOc1ccnc(C[S@+]([O-])c2[nH]c3ccccc3[nH+]2)c1C	mol16603	COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C
8.75	AttenGpKa training set	0	-1	COCCCOc1ccnc(C[S@+]([O-])c2nc3ccccc3[nH]2)c1C	COCCCOc1ccnc(C[S@+]([O-])c2nc3ccccc3[n-]2)c1C	mol16603	COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C
8.67	AttenGpKa training set	0	-1	COCCCOc1ccnc(C[S@+]([O-])c2nc3ccccc3[nH]2)c1C	COCCCOc1ccnc(C[S@+]([O-])c2nc3ccccc3[n-]2)c1C	mol16603	COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C
5.13	AttenGpKa training set	2	1	COCCCOc1cc[nH+]c(C[S@+]([O-])c2[nH]c3ccccc3[nH+]2)c1C	COCCCOc1cc[nH+]c(C[S@+]([O-])c2nc3ccccc3[nH]2)c1C,COCCCOc1ccnc(C[S@+]([O-])c2[nH]c3ccccc3[nH+]2)c1C	mol16603	COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C
4.22	AttenGpKa training set	2	1	Cc1c(OCC(F)(F)F)cc[nH+]c1C[S@+]([O-])c1[nH]c2ccccc2[nH+]1	Cc1c(OCC(F)(F)F)cc[nH+]c1C[S@+]([O-])c1nc2ccccc2[nH]1,Cc1c(OCC(F)(F)F)ccnc1C[S@+]([O-])c1[nH]c2ccccc2[nH+]1	mol16604	Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1
8.58	AttenGpKa training set	0	-1	Cc1c(OCC(F)(F)F)ccnc1C[S@+]([O-])c1nc2ccccc2[nH]1	Cc1c(OCC(F)(F)F)ccnc1C[S@+]([O-])c1nc2ccccc2[n-]1	mol16604	Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1
3.83	AttenGpKa training set	2	1	COc1cc[nH+]c(C[S@@+]([O-])c2[nH]c3ccc(OC(F)F)cc3[nH+]2)c1OC	COc1cc[nH+]c(C[S@@+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC,COc1ccnc(C[S@@+]([O-])c2[nH]c3ccc(OC(F)F)cc3[nH+]2)c1OC	mol16605	COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC
8.04	AttenGpKa training set	1	0	COc1cc[nH+]c(C[S@@+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC,COc1ccnc(C[S@@+]([O-])c2[nH]c3ccc(OC(F)F)cc3[nH+]2)c1OC	COc1ccnc(C[S@@+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC	mol16605	COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC
6.1	AttenGpKa training set	-1	-2	CC1(C)C(/C=C/C=C/C=C2/Nc3ccc(S(=O)(=O)[O-])cc3C2(C)C)=[NH+]c2ccc(C(=O)[O-])cc21,CC1(C)C(/C=C/C=C/C=C2/Nc3ccc(S(=O)(=O)[O-])cc3C2(C)C)=Nc2ccc(C(=O)O)cc21,CC1(C)C(/C=C/C=C/C=C2/[NH2+]c3ccc(S(=O)(=O)[O-])cc3C2(C)C)=Nc2ccc(C(=O)[O-])cc21,CC1(C)C(/C=C/C=C/C=C2/Nc3ccc(S(=O)(=O)O)cc3C2(C)C)=Nc2ccc(C(=O)[O-])cc21	CC1(C)C(/C=C/C=C/C=C2/Nc3ccc(S(=O)(=O)[O-])cc3C2(C)C)=Nc2ccc(C(=O)[O-])cc21	mol26573	CC1(C)C(/C=C/C=C/C=C2/Nc3ccc(S(=O)(=O)O)cc3C2(C)C)=Nc2ccc(C(=O)O)cc21
6.85	AttenGpKa training set	0	-1	CC1(C)/C(=C\C=C\C=C\c2sc3ccccc3[n+]2CCCCCC(=O)[O-])[NH2+]c2ccc(S(=O)(=O)[O-])cc21,CC1(C)/C(=C\C=C\C=C\c2sc3ccccc3[n+]2CCCCCC(=O)[O-])Nc2ccc(S(=O)(=O)O)cc21,CC1(C)/C(=C\C=C\C=C\c2sc3ccccc3[n+]2CCCCCC(=O)O)Nc2ccc(S(=O)(=O)[O-])cc21,CC1(C)/C(=C\C=C\C=C\c2sc3ccccc3[n+]2[CH-]CCCCC(=O)O)Nc2ccc(S(=O)(=O)O)cc21	CC1(C)/C(=C\C=C\C=C\c2sc3ccccc3[n+]2[CH-]CCCCC(=O)[O-])Nc2ccc(S(=O)(=O)O)cc21,CC1(C)/C(=C\C=C\C=C\c2sc3ccccc3[n+]2[CH-]CCCCC(=O)O)Nc2ccc(S(=O)(=O)[O-])cc21,CC1(C)/C(=C\C=C\C=C\c2sc3ccccc3[n+]2CCCCCC(=O)[O-])Nc2ccc(S(=O)(=O)[O-])cc21	mol26575	CC1(C)/C(=C\C=C\C=C\c2sc3ccccc3[n+]2CCCCCC(=O)O)Nc2ccc(S(=O)(=O)[O-])cc21
6.4	AttenGpKa training set	-1	-2	CCN1/C(=C/C=C/C=C/C2=Nc3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21,CCN1/C(=C/C=C/C=C/C2=Nc3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21,CCN1/C(=C/C=C/C=C/C2=[NH+]c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21,CC[NH+]1/C(=C/C=C/C=C/C2=Nc3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21	CCN1/C(=C/C=C/C=C/C2=Nc3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21	mol26576	CCN1/C(=C/C=C/C=C/C2=Nc3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
7.5	AttenGpKa training set	-2	-3	CC1(C)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3ccc([CH-]C(=O)O)cc3C2(C)C)=Nc2ccc(S(=O)(=O)[O-])cc21,CC1(C)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)[O-])c3ccc(CC(=O)[O-])cc3C2(C)C)=[NH+]c2ccc(S(=O)(=O)[O-])cc21,CC1(C)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3ccc(CC(=O)[O-])cc3C2(C)C)=Nc2ccc(S(=O)(=O)[O-])cc21,CC1(C)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)[O-])c3ccc(CC(=O)O)cc3C2(C)C)=Nc2ccc(S(=O)(=O)[O-])cc21,CC1(C)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)[O-])c3ccc([CH-]C(=O)O)cc3C2(C)C)=Nc2ccc(S(=O)(=O)O)cc21,CC1(C)C(/C=C/C=C/C=C2/[NH+](CCCCS(=O)(=O)[O-])c3ccc(CC(=O)[O-])cc3C2(C)C)=Nc2ccc(S(=O)(=O)[O-])cc21,CC1(C)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3ccc([CH-]C(=O)[O-])cc3C2(C)C)=Nc2ccc(S(=O)(=O)O)cc21,CC1(C)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)[O-])c3ccc(CC(=O)[O-])cc3C2(C)C)=Nc2ccc(S(=O)(=O)O)cc21	CC1(C)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)[O-])c3ccc([CH-]C(=O)O)cc3C2(C)C)=Nc2ccc(S(=O)(=O)[O-])cc21,CC1(C)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)[O-])c3ccc(CC(=O)[O-])cc3C2(C)C)=Nc2ccc(S(=O)(=O)[O-])cc21,CC1(C)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)[O-])c3ccc([CH-]C(=O)[O-])cc3C2(C)C)=Nc2ccc(S(=O)(=O)O)cc21,CC1(C)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3ccc([CH-]C(=O)[O-])cc3C2(C)C)=Nc2ccc(S(=O)(=O)[O-])cc21	mol26577	CC1(C)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3ccc(CC(=O)O)cc3C2(C)C)=Nc2ccc(S(=O)(=O)O)cc21
7.5	AttenGpKa training set	-2	-3	CC1(C)C(/C=C/C=C/C=C2/[NH+](CCCCCC(=O)[O-])c3ccc(S(=O)(=O)[O-])cc3C2(C)C)=Nc2ccc(S(=O)(=O)[O-])cc21,CC1(C)C(/C=C/C=C/C=C2/N(CCCCCC(=O)[O-])c3ccc(S(=O)(=O)[O-])cc3C2(C)C)=Nc2ccc(S(=O)(=O)O)cc21,CC1(C)C(/C=C/C=C/C=C2/N(CCCCCC(=O)O)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)=Nc2ccc(S(=O)(=O)[O-])cc21,CC1(C)C(/C=C/C=C/C=C2/N(CCCCCC(=O)[O-])c3ccc(S(=O)(=O)O)cc3C2(C)C)=Nc2ccc(S(=O)(=O)[O-])cc21,CC1(C)C(/C=C/C=C/C=C2/N(CCCCCC(=O)[O-])c3ccc(S(=O)(=O)[O-])cc3C2(C)C)=[NH+]c2ccc(S(=O)(=O)[O-])cc21	CC1(C)C(/C=C/C=C/C=C2/N(CCCCCC(=O)[O-])c3ccc(S(=O)(=O)[O-])cc3C2(C)C)=Nc2ccc(S(=O)(=O)[O-])cc21	mol26578	CC1(C)C(/C=C/C=C/C=C2/N(CCCCCC(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)=Nc2ccc(S(=O)(=O)O)cc21
15.93	AttenGpKa training set	0	-1	c1ccc2c(c1)[nH]c1ccccc12	c1ccc2c(c1)[n-]c1ccccc12	mol26581	c1ccc2c(c1)[nH]c1ccccc12
12.38	AttenGpKa training set	0	-1	c1ccc2c(c1)ccc1nc[nH]c12	c1ccc2c(c1)ccc1nc[n-]c12	mol5047	c1ccc2c(c1)ccc1nc[nH]c12
5.2	AttenGpKa training set	1	0	c1ccc2c(c1)ccc1[nH+]c[nH]c12	c1ccc2c(c1)ccc1nc[nH]c12	mol5047	c1ccc2c(c1)ccc1nc[nH]c12
7.2	AttenGpKa training set	1	0	c1ccc2c(c1)[nH]c1c[nH+]ccc12	c1ccc2c(c1)[nH]c1cnccc12	mol26582	c1ccc2c(c1)[nH]c1cnccc12
14.5	AttenGpKa training set	0	-1	c1ccc2c(c1)[nH]c1cnccc12	c1ccc2c(c1)[n-]c1cnccc12	mol26582	c1ccc2c(c1)[nH]c1cnccc12
12.36	AttenGpKa training set	0	-1	c1ccc2cc3[nH]cnc3cc2c1	c1ccc2cc3[n-]cnc3cc2c1	mol5053	c1ccc2cc3[nH]cnc3cc2c1
5.16	AttenGpKa training set	1	0	c1ccc2cc3[nH+]c[nH]c3cc2c1	c1ccc2cc3[nH]cnc3cc2c1	mol5053	c1ccc2cc3[nH]cnc3cc2c1
5.15	AttenGpKa training set	1	0	c1ccc2c(c1)ccc1[nH+]cccc12	c1ccc2c(c1)ccc1ncccc12	mol5021	c1ccc2c(c1)ccc1ncccc12
4.25	AttenGpKa training set	1	0	c1ccc2c(c1)ccc1ccc[nH+]c12	c1ccc2c(c1)ccc1cccnc12	mol5027	c1ccc2c(c1)ccc1cccnc12
5.05	AttenGpKa training set	1	0	c1ccc2cc3[nH+]cccc3cc2c1	c1ccc2cc3ncccc3cc2c1	mol5025	c1ccc2cc3ncccc3cc2c1
4.65	AttenGpKa training set	1	0	c1ccc2c(c1)c[nH+]c1ccccc12	c1ccc2c(c1)cnc1ccccc12	mol5033	c1ccc2c(c1)cnc1ccccc12
4.0	AttenGpKa training set	1	0	c1cnc2c(c1)ccc1[nH+]cccc12,c1c[nH+]c2c(c1)ccc1ncccc12	c1cnc2c(c1)ccc1ncccc12	mol5067	c1cnc2c(c1)ccc1ncccc12
1.0	AttenGpKa training set	2	1	c1c[nH+]c2c(c1)ccc1[nH+]cccc12	c1cnc2c(c1)ccc1[nH+]cccc12,c1c[nH+]c2c(c1)ccc1ncccc12	mol5067	c1cnc2c(c1)ccc1ncccc12
4.0	AttenGpKa training set	1	0	c1cnc2ccc3[nH+]cccc3c2c1	c1cnc2ccc3ncccc3c2c1	mol5118	c1cnc2ccc3ncccc3c2c1
2.4	AttenGpKa training set	2	1	c1c[nH+]c2ccc3[nH+]cccc3c2c1	c1cnc2ccc3[nH+]cccc3c2c1	mol5118	c1cnc2ccc3ncccc3c2c1
1.23	AttenGpKa training set	1	0	c1ccc2[nH+]c3ccccc3nc2c1	c1ccc2nc3ccccc3nc2c1	mol5120	c1ccc2nc3ccccc3nc2c1
4.1	AttenGpKa training set	1	0	c1ccc2c(c1)c[nH+]c1cccnc12,c1ccc2c(c1)cnc1ccc[nH+]c12	c1ccc2c(c1)cnc1cccnc12	mol5066	c1ccc2c(c1)cnc1cccnc12
5.2	AttenGpKa training set	1	0	c1ccc2cc3nc[nH+]cc3cc2c1,c1ccc2cc3[nH+]cncc3cc2c1	c1ccc2cc3ncncc3cc2c1	mol26584	c1ccc2cc3ncncc3cc2c1
2.2	AttenGpKa training set	1	0	c1ccc2c(c1)n[nH+]c1ccccc12	c1ccc2c(c1)nnc1ccccc12	mol5043	c1ccc2c(c1)nnc1ccccc12
0.5	AttenGpKa training set	1	0	c1cnc2c(ccc3ncc[nH+]c32)n1,c1cnc2c(ccc3[nH+]ccnc32)n1	c1cnc2c(ccc3nccnc32)n1	mol26587	c1cnc2c(ccc3nccnc32)n1
6.02	AttenGpKa training set	1	0	Cc1[nH]c2cc3ccccc3cc2[nH+]1	Cc1nc2cc3ccccc3cc2[nH]1	mol5062	Cc1nc2cc3ccccc3cc2[nH]1
12.73	AttenGpKa training set	0	-1	Cc1nc2cc3ccccc3cc2[nH]1	Cc1nc2cc3ccccc3cc2[n-]1	mol5062	Cc1nc2cc3ccccc3cc2[nH]1
7.7	AttenGpKa training set	1	0	Cc1[nH+]ccc2c1[nH]c1ccccc12	Cc1nccc2c1[nH]c1ccccc12	mol15112	Cc1nccc2c1[nH]c1ccccc12
14.6	AttenGpKa training set	0	-1	Cc1nccc2c1[nH]c1ccccc12	Cc1nccc2c1[n-]c1ccccc12	mol15112	Cc1nccc2c1[nH]c1ccccc12
5.1	AttenGpKa training set	1	0	Cc1ccc2[nH+]c3ccccc3cc2c1	Cc1ccc2nc3ccccc3cc2c1	mol8379	Cc1ccc2nc3ccccc3cc2c1
5.2	AttenGpKa training set	1	0	Cc1c2ccccc2[nH+]c2ccccc12	Cc1c2ccccc2nc2ccccc12	mol26591	Cc1c2ccccc2nc2ccccc12
4.5	AttenGpKa training set	1	0	Cc1cccc2cc3ccccc3[nH+]c12	Cc1cccc2cc3ccccc3nc12	mol8380	Cc1cccc2cc3ccccc3nc12
5.03	AttenGpKa training set	1	0	Nc1cccc2ccc3[nH+]cccc3c12,[NH3+]c1cccc2ccc3ncccc3c12	Nc1cccc2ccc3ncccc3c12	mol5023	Nc1cccc2ccc3ncccc3c12
5.0	AttenGpKa training set	1	0	Cc1c[nH+]c2c(ccc3cccnc32)c1,Cc1cnc2c(ccc3ccc[nH+]c32)c1	Cc1cnc2c(ccc3cccnc32)c1	mol5100	Cc1cnc2c(ccc3cccnc32)c1
6.04	AttenGpKa training set	1	0	Nc1cccc2[nH+]c3ccccc3cc12,[NH3+]c1cccc2nc3ccccc3cc12	Nc1cccc2nc3ccccc3cc12	mol4972	Nc1cccc2nc3ccccc3cc12
0.6	AttenGpKa training set	2	1	[NH3+]c1cccc2[nH+]c3ccccc3cc12	Nc1cccc2[nH+]c3ccccc3cc12,[NH3+]c1cccc2nc3ccccc3cc12	mol4972	Nc1cccc2nc3ccccc3cc12
4.4	AttenGpKa training set	1	0	[NH3+]c1cccc2cc3ccccc3nc12,Nc1cccc2cc3ccccc3[nH+]c12	Nc1cccc2cc3ccccc3nc12	mol4975	Nc1cccc2cc3ccccc3nc12
0.5	AttenGpKa training set	2	1	[NH3+]c1cccc2cc3ccccc3[nH+]c12	[NH3+]c1cccc2cc3ccccc3nc12,Nc1cccc2cc3ccccc3[nH+]c12	mol4975	Nc1cccc2cc3ccccc3nc12
5.2	AttenGpKa training set	1	0	[NH3+]c1cccc2c1ccc1ncccc12,Nc1cccc2c1ccc1[nH+]cccc12	Nc1cccc2c1ccc1ncccc12	mol5022	Nc1cccc2c1ccc1ncccc12
4.78	AttenGpKa training set	1	0	[NH3+]c1cnc2cc3ccccc3cc2c1,Nc1c[nH+]c2cc3ccccc3cc2c1	Nc1cnc2cc3ccccc3cc2c1	mol5026	Nc1cnc2cc3ccccc3cc2c1
5.88	AttenGpKa training set	1	0	Nc1ccc2[nH+]c3ccccc3cc2c1,[NH3+]c1ccc2nc3ccccc3cc2c1	Nc1ccc2nc3ccccc3cc2c1	mol4973	Nc1ccc2nc3ccccc3cc2c1
1.1	AttenGpKa training set	2	1	[NH3+]c1ccc2[nH+]c3ccccc3cc2c1	Nc1ccc2[nH+]c3ccccc3cc2c1,[NH3+]c1ccc2nc3ccccc3cc2c1	mol4973	Nc1ccc2nc3ccccc3cc2c1
8.04	AttenGpKa training set	1	0	Nc1ccc2cc3ccccc3[nH+]c2c1,[NH3+]c1ccc2cc3ccccc3nc2c1	Nc1ccc2cc3ccccc3nc2c1	mol4974	Nc1ccc2cc3ccccc3nc2c1
-1.4	AttenGpKa training set	2	1	[NH3+]c1ccc2cc3ccccc3[nH+]c2c1	Nc1ccc2cc3ccccc3[nH+]c2c1,[NH3+]c1ccc2cc3ccccc3nc2c1	mol4974	Nc1ccc2cc3ccccc3nc2c1
7.31	AttenGpKa training set	1	0	[NH3+]c1nc2ccccc2c2ccccc12,Nc1[nH+]c2ccccc2c2ccccc12	Nc1nc2ccccc2c2ccccc12	mol5034	Nc1nc2ccccc2c2ccccc12
5.4	AttenGpKa training set	1	0	Oc1ccc2cc3ccccc3[nH+]c2c1	[O-]c1ccc2cc3ccccc3[nH+]c2c1,Oc1ccc2cc3ccccc3nc2c1	mol5011	Oc1ccc2cc3ccccc3nc2c1
5.11	AttenGpKa training set	1	0	Oc1ccc2[nH+]c3ccccc3cc2c1	Oc1ccc2nc3ccccc3cc2c1,[O-]c1ccc2[nH+]c3ccccc3cc2c1	mol5010	Oc1ccc2nc3ccccc3cc2c1
8.81	AttenGpKa training set	0	-1	Oc1ccc2nc3ccccc3cc2c1,[O-]c1ccc2[nH+]c3ccccc3cc2c1	[O-]c1ccc2nc3ccccc3cc2c1	mol5010	Oc1ccc2nc3ccccc3cc2c1
5.0	AttenGpKa training set	1	0	Oc1cccc2[nH+]c3ccccc3cc12	Oc1cccc2nc3ccccc3cc12,[O-]c1cccc2[nH+]c3ccccc3cc12	mol5009	Oc1cccc2nc3ccccc3cc12
4.39	AttenGpKa training set	1	0	Oc1ccc2c(c[nH+]c3ccccc32)c1	Oc1ccc2c(cnc3ccccc32)c1,[O-]c1ccc2c(c[nH+]c3ccccc32)c1	mol5038	Oc1ccc2c(cnc3ccccc32)c1
8.68	AttenGpKa training set	0	-1	Oc1ccc2c(cnc3ccccc32)c1,[O-]c1ccc2c(c[nH+]c3ccccc32)c1	[O-]c1ccc2c(cnc3ccccc32)c1	mol5038	Oc1ccc2c(cnc3ccccc32)c1
-1.5	AttenGpKa training set	1	0	Oc1[nH+]c2ccccc2c2ccccc12	Oc1nc2ccccc2c2ccccc12	mol5037	Oc1nc2ccccc2c2ccccc12
4.82	AttenGpKa training set	1	0	Oc1ccc2c(c1)[nH+]cc1ccccc12	[O-]c1ccc2c(c1)[nH+]cc1ccccc12,Oc1ccc2c(c1)ncc1ccccc12	mol5036	Oc1ccc2c(c1)ncc1ccccc12
8.79	AttenGpKa training set	0	-1	[O-]c1ccc2c(c1)[nH+]cc1ccccc12,Oc1ccc2c(c1)ncc1ccccc12	[O-]c1ccc2c(c1)ncc1ccccc12	mol5036	Oc1ccc2c(c1)ncc1ccccc12
9.84	AttenGpKa training set	0	-1	Oc1cccc2cc3ccccc3nc12,[O-]c1cccc2cc3ccccc3[nH+]c12	[O-]c1cccc2cc3ccccc3nc12	mol2250	Oc1cccc2cc3ccccc3nc12
5.005	AttenGpKa training set	1	0	Oc1cccc2cc3ccccc3[nH+]c12	Oc1cccc2cc3ccccc3nc12,[O-]c1cccc2cc3ccccc3[nH+]c12	mol2250	Oc1cccc2cc3ccccc3nc12
-0.32	AttenGpKa training set	1	0	Oc1c2ccccc2[nH+]c2ccccc12	[O-]c1c2ccccc2[nH+]c2ccccc12,Oc1c2ccccc2nc2ccccc12	mol5012	Oc1c2ccccc2nc2ccccc12
12.0	AttenGpKa training set	0	-1	[O-]c1c2ccccc2[nH+]c2ccccc12,Oc1c2ccccc2nc2ccccc12	[O-]c1c2ccccc2nc2ccccc12	mol5012	Oc1c2ccccc2nc2ccccc12
5.35	AttenGpKa training set	1	0	Oc1ccc2c[nH+]c3ccccc3c2c1	[O-]c1ccc2c[nH+]c3ccccc3c2c1,Oc1ccc2cnc3ccccc3c2c1	mol5039	Oc1ccc2cnc3ccccc3c2c1
8.43	AttenGpKa training set	0	-1	[O-]c1ccc2c[nH+]c3ccccc3c2c1,Oc1ccc2cnc3ccccc3c2c1	[O-]c1ccc2cnc3ccccc3c2c1	mol5039	Oc1ccc2cnc3ccccc3c2c1
5.57	AttenGpKa training set	1	0	[NH3+]c1cc2cccnc2c2ncccc12,Nc1cc2cccnc2c2[nH+]cccc12,Nc1cc2ccc[nH+]c2c2ncccc12	Nc1cc2cccnc2c2ncccc12	mol26598	Nc1cc2cccnc2c2ncccc12
7.3	AttenGpKa training set	1	0	Nc1cc[nH+]c2ccc3ncccc3c12,Nc1ccnc2ccc3[nH+]cccc3c12,[NH3+]c1ccnc2ccc3ncccc3c12	Nc1ccnc2ccc3ncccc3c12	mol5119	Nc1ccnc2ccc3ncccc3c12
6.73	AttenGpKa training set	1	0	[NH3+]c1ccc2ccc3cccnc3c2n1,Nc1ccc2ccc3ccc[nH+]c3c2n1,Nc1ccc2ccc3cccnc3c2[nH+]1	Nc1ccc2ccc3cccnc3c2n1	mol26599	Nc1ccc2ccc3cccnc3c2n1
6.68	AttenGpKa training set	1	0	[NH3+]c1ccc2nnc3ccccc3c2c1,Nc1ccc2n[nH+]c3ccccc3c2c1,Nc1ccc2[nH+]nc3ccccc3c2c1	Nc1ccc2nnc3ccccc3c2c1	mol5044	Nc1ccc2nnc3ccccc3c2c1
4.75	AttenGpKa training set	1	0	[NH3+]c1ccc2nc3ccccc3nc2c1,Nc1ccc2[nH+]c3ccccc3nc2c1,Nc1ccc2nc3ccccc3[nH+]c2c1	Nc1ccc2nc3ccccc3nc2c1	mol5121	Nc1ccc2nc3ccccc3nc2c1
2.6	AttenGpKa training set	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	AttenGpKa training set	0	-1	Oc1ccc2nc3ccccc3nc2c1,[O-]c1ccc2nc3ccccc3[nH+]c2c1,[O-]c1ccc2[nH+]c3ccccc3nc2c1	[O-]c1ccc2nc3ccccc3nc2c1	mol5127	Oc1ccc2nc3ccccc3nc2c1
1.44	AttenGpKa training set	1	0	Oc1cccc2nc3ccccc3[nH+]c12,[O-]c1cccc2[nH+]c3ccccc3[nH+]c12,Oc1cccc2[nH+]c3ccccc3nc12	[O-]c1cccc2[nH+]c3ccccc3nc12,[O-]c1cccc2nc3ccccc3[nH+]c12,Oc1cccc2nc3ccccc3nc12	mol5126	Oc1cccc2nc3ccccc3nc12
8.5	AttenGpKa training set	0	-1	[O-]c1cccc2[nH+]c3ccccc3nc12,[O-]c1cccc2nc3ccccc3[nH+]c12,Oc1cccc2nc3ccccc3nc12	[O-]c1cccc2nc3ccccc3nc12	mol5126	Oc1cccc2nc3ccccc3nc12
8.5	AttenGpKa training set	0	-1	[O-]c1cc2cccnc2c2ccc[nH+]c12,[O-]c1cc2ccc[nH+]c2c2cccnc12,Oc1cc2cccnc2c2cccnc12	[O-]c1cc2cccnc2c2cccnc12	mol15808	Oc1cc2cccnc2c2cccnc12
3.9	AttenGpKa training set	1	0	[O-]c1cc2ccc[nH+]c2c2ccc[nH+]c12,Oc1cc2cccnc2c2ccc[nH+]c12,Oc1cc2ccc[nH+]c2c2cccnc12	[O-]c1cc2cccnc2c2ccc[nH+]c12,[O-]c1cc2ccc[nH+]c2c2cccnc12,Oc1cc2cccnc2c2cccnc12	mol15808	Oc1cc2cccnc2c2cccnc12
6.05	AttenGpKa training set	1	0	CCc1[nH]c2cc3ccccc3cc2[nH+]1	CCc1nc2cc3ccccc3cc2[nH]1	mol5059	CCc1nc2cc3ccccc3cc2[nH]1
12.73	AttenGpKa training set	0	-1	CCc1nc2cc3ccccc3cc2[nH]1	CCc1nc2cc3ccccc3cc2[n-]1	mol5059	CCc1nc2cc3ccccc3cc2[nH]1
8.0	AttenGpKa training set	1	0	Cc1[nH+]ccc2c1[nH]c1cc(O)ccc12	Cc1nccc2c1[nH]c1cc(O)ccc12,Cc1[nH+]ccc2c1[nH]c1cc([O-])ccc12	mol15809	Cc1nccc2c1[nH]c1cc(O)ccc12
9.4	AttenGpKa training set	1	0	Cc1[nH+]ccc2c1[nH]c1cc(O)ccc12	Cc1nccc2c1[nH]c1cc(O)ccc12,Cc1[nH+]ccc2c1[nH]c1cc([O-])ccc12	mol15809	Cc1nccc2c1[nH]c1cc(O)ccc12
8.2	AttenGpKa training set	1	0	Cc1[nH+]ccc2c1[nH]c1cc(O)ccc12	Cc1nccc2c1[nH]c1cc(O)ccc12,Cc1[nH+]ccc2c1[nH]c1cc([O-])ccc12	mol15809	Cc1nccc2c1[nH]c1cc(O)ccc12
9.1	AttenGpKa training set	1	0	Cc1[nH+]ccc2c1[nH]c1cc(O)ccc12	Cc1nccc2c1[nH]c1cc(O)ccc12,Cc1[nH+]ccc2c1[nH]c1cc([O-])ccc12	mol15809	Cc1nccc2c1[nH]c1cc(O)ccc12
9.9	AttenGpKa training set	1	0	[NH3+]c1c2c(nc3ccccc13)CCCC2,Nc1c2c([nH+]c3ccccc13)CCCC2	Nc1c2c(nc3ccccc13)CCCC2	mol125	Nc1c2c(nc3ccccc13)CCCC2
10.0	AttenGpKa training set	1	0	CC1=[NH+]CCc2c1[nH]c1cc(O)ccc21	CC1=[NH+]CCc2c1[nH]c1cc([O-])ccc21,CC1=NCCc2c1[nH]c1cc(O)ccc21	mol26609	CC1=NCCc2c1[nH]c1cc(O)ccc21
10.1	AttenGpKa training set	0	-1	CC1=[NH+]CCc2c1[nH]c1cc([O-])ccc21,CC1=NCCc2c1[nH]c1cc(O)ccc21	CC1=NCCc2c1[n-]c1cc(O)ccc21,CC1=NCCc2c1[nH]c1cc([O-])ccc21	mol26609	CC1=NCCc2c1[nH]c1cc(O)ccc21
8.6	AttenGpKa training set	1	0	CC1=[NH+]CCc2c1[nH]c1cc(O)ccc21	CC1=[NH+]CCc2c1[nH]c1cc([O-])ccc21,CC1=NCCc2c1[nH]c1cc(O)ccc21	mol26609	CC1=NCCc2c1[nH]c1cc(O)ccc21
11.5	AttenGpKa training set	0	-1	CC1=[NH+]CCc2c1[nH]c1cc([O-])ccc21,CC1=NCCc2c1[nH]c1cc(O)ccc21	CC1=NCCc2c1[n-]c1cc(O)ccc21,CC1=NCCc2c1[nH]c1cc([O-])ccc21	mol26609	CC1=NCCc2c1[nH]c1cc(O)ccc21
5.57	AttenGpKa training set	1	0	Cc1ccnc2c1ccc1ccc[nH+]c12,Cc1cc[nH+]c2c1ccc1cccnc12	Cc1ccnc2c1ccc1cccnc12	mol26613	Cc1ccnc2c1ccc1cccnc12
10.1	AttenGpKa training set	1	0	CNc1c2ccccc2[nH+]c2ccccc12,C[NH2+]c1c2ccccc2nc2ccccc12	CNc1c2ccccc2nc2ccccc12	mol8381	CNc1c2ccccc2nc2ccccc12
10.2	AttenGpKa training set	1	0	Cc1cccc2c(N)c3ccccc3[nH+]c12,Cc1cccc2c([NH3+])c3ccccc3nc12	Cc1cccc2c(N)c3ccccc3nc12	mol8372	Cc1cccc2c(N)c3ccccc3nc12
7.14	AttenGpKa training set	1	0	Cc1cc([NH3+])nc2ccc3ccccc3c12,Cc1cc(N)[nH+]c2ccc3ccccc3c12	Cc1cc(N)nc2ccc3ccccc3c12	mol5024	Cc1cc(N)nc2ccc3ccccc3c12
6.74	AttenGpKa training set	1	0	Cc1cc([NH3+])nc2c1ccc1ccccc12,Cc1cc(N)[nH+]c2c1ccc1ccccc12	Cc1cc(N)nc2c1ccc1ccccc12	mol5028	Cc1cc(N)nc2c1ccc1ccccc12
6.1	AttenGpKa training set	1	0	Cc1c2ccccc2[nH+]c2ccc(N)cc12,Cc1c2ccccc2nc2ccc([NH3+])cc12	Cc1c2ccccc2nc2ccc(N)cc12	mol26623	Cc1c2ccccc2nc2ccc(N)cc12
10.2	AttenGpKa training set	1	0	Cc1ccc2c([NH3+])c3ccccc3nc2c1,Cc1ccc2c(N)c3ccccc3[nH+]c2c1	Cc1ccc2c(N)c3ccccc3nc2c1	mol26624	Cc1ccc2c(N)c3ccccc3nc2c1
10.0	AttenGpKa training set	1	0	Cc1ccc2nc3ccccc3c([NH3+])c2c1,Cc1ccc2[nH+]c3ccccc3c(N)c2c1	Cc1ccc2nc3ccccc3c(N)c2c1	mol26625	Cc1ccc2nc3ccccc3c(N)c2c1
10.0	AttenGpKa training set	1	0	Cc1cccc2[nH+]c3ccccc3c(N)c12,Cc1cccc2nc3ccccc3c([NH3+])c12	Cc1cccc2nc3ccccc3c(N)c12	mol26626	Cc1cccc2nc3ccccc3c(N)c12
9.2	AttenGpKa training set	1	0	[NH3+]Cc1ccc2nc3ccccc3cc2c1,NCc1ccc2[nH+]c3ccccc3cc2c1	NCc1ccc2nc3ccccc3cc2c1	mol26627	NCc1ccc2nc3ccccc3cc2c1
4.98	AttenGpKa training set	1	0	CCc1c[nH+]c2c(ccc3cccnc32)c1,CCc1cnc2c(ccc3ccc[nH+]c32)c1	CCc1cnc2c(ccc3cccnc32)c1	mol5096	CCc1cnc2c(ccc3cccnc32)c1
5.44	AttenGpKa training set	1	0	CCc1ccnc2c1ccc1ccc[nH+]c12,CCc1cc[nH+]c2c1ccc1cccnc12	CCc1ccnc2c1ccc1cccnc12	mol5097	CCc1ccnc2c1ccc1cccnc12
5.95	AttenGpKa training set	1	0	Cc1cc(C)c2ccc3ccc[nH+]c3c2n1,Cc1cc(C)c2ccc3cccnc3c2[nH+]1	Cc1cc(C)c2ccc3cccnc3c2n1	mol5086	Cc1cc(C)c2ccc3cccnc3c2n1
5.62	AttenGpKa training set	1	0	Cc1cnc2c(ccc3ccc[nH+]c32)c1C,Cc1c[nH+]c2c(ccc3cccnc32)c1C	Cc1cnc2c(ccc3cccnc32)c1C	mol5088	Cc1cnc2c(ccc3cccnc32)c1C
5.23	AttenGpKa training set	1	0	Cc1cnc2c(ccc3cc(C)c[nH+]c32)c1	Cc1cnc2c(ccc3cc(C)cnc32)c1	mol5090	Cc1cnc2c(ccc3cc(C)cnc32)c1
5.71	AttenGpKa training set	1	0	Cc1ccnc2c1cc(C)c1ccc[nH+]c12,Cc1cc2c(C)cc[nH+]c2c2ncccc12	Cc1cc2c(C)ccnc2c2ncccc12	mol5091	Cc1cc2c(C)ccnc2c2ncccc12
5.955	AttenGpKa training set	1	0	Cc1ccc2ccc3ccc(C)[nH+]c3c2n1	Cc1ccc2ccc3ccc(C)nc3c2n1	mol5087	Cc1ccc2ccc3ccc(C)nc3c2n1
7.0	AttenGpKa training set	1	0	COc1c2ccccc2[nH+]c2ccccc12	COc1c2ccccc2nc2ccccc12	mol5013	COc1c2ccccc2nc2ccccc12
4.7	AttenGpKa training set	1	0	COc1cccc2cc3ccccc3[nH+]c12	COc1cccc2cc3ccccc3nc12	mol8378	COc1cccc2cc3ccccc3nc12
4.8	AttenGpKa training set	1	0	COc1ccc2[nH+]c3ccccc3cc2c1	COc1ccc2nc3ccccc3cc2c1	mol8377	COc1ccc2nc3ccccc3cc2c1
2.38	AttenGpKa training set	1	0	COc1[nH+]c2ccccc2c2ccccc12	COc1nc2ccccc2c2ccccc12	mol5040	COc1nc2ccccc2c2ccccc12
10.5	AttenGpKa training set	1	0	Nc1ccc2nc3ccccc3c([NH3+])c2c1,Nc1ccc2[nH+]c3ccccc3c(N)c2c1,Nc1c2ccccc2nc2ccc([NH3+])cc12	Nc1ccc2nc3ccccc3c(N)c2c1	mol26630	Nc1ccc2nc3ccccc3c(N)c2c1
11.49	AttenGpKa training set	1	0	Nc1ccc2c(N)c3ccccc3[nH+]c2c1,Nc1c2ccccc2nc2cc([NH3+])ccc12,Nc1ccc2c([NH3+])c3ccccc3nc2c1	Nc1ccc2c(N)c3ccccc3nc2c1	mol5006	Nc1ccc2c(N)c3ccccc3nc2c1
9.2	AttenGpKa training set	1	0	Nc1cccc2nc3cc([NH3+])ccc3cc12,Nc1ccc2cc3c(N)cccc3[nH+]c2c1,Nc1ccc2cc3c([NH3+])cccc3nc2c1	Nc1ccc2cc3c(N)cccc3nc2c1	mol26631	Nc1ccc2cc3c(N)cccc3nc2c1
6.18	AttenGpKa training set	1	0	Nc1ccc2nc3ccc([NH3+])cc3cc2c1,Nc1ccc2[nH+]c3ccc(N)cc3cc2c1	Nc1ccc2nc3ccc(N)cc3cc2c1	mol5003	Nc1ccc2nc3ccc(N)cc3cc2c1
10.0	AttenGpKa training set	1	0	Nc1ccc2cc3ccc([NH3+])cc3nc2c1,Nc1ccc2cc3ccc(N)cc3[nH+]c2c1	Nc1ccc2cc3ccc(N)cc3nc2c1	mol5004	Nc1ccc2cc3ccc(N)cc3nc2c1
-2.7	AttenGpKa training set	2	1	Nc1ccc2cc3ccc([NH3+])cc3[nH+]c2c1,[NH3+]c1ccc2cc3ccc([NH3+])cc3nc2c1	Nc1ccc2cc3ccc([NH3+])cc3nc2c1,Nc1ccc2cc3ccc(N)cc3[nH+]c2c1	mol5004	Nc1ccc2cc3ccc(N)cc3nc2c1
0.3	AttenGpKa training set	2	1	Nc1ccc2cc3ccc([NH3+])cc3[nH+]c2c1,[NH3+]c1ccc2cc3ccc([NH3+])cc3nc2c1	Nc1ccc2cc3ccc([NH3+])cc3nc2c1,Nc1ccc2cc3ccc(N)cc3[nH+]c2c1	mol5004	Nc1ccc2cc3ccc(N)cc3nc2c1
4.3	AttenGpKa training set	1	0	Nc1cccc2cc3cccc([NH3+])c3nc12,Nc1cccc2cc3cccc(N)c3[nH+]c12	Nc1cccc2cc3cccc(N)c3nc12	mol8373	Nc1cccc2cc3cccc(N)c3nc12
7.2	AttenGpKa training set	1	0	Nc1ccc2cc3cccc([NH3+])c3nc2c1,Nc1ccc2cc3cccc(N)c3[nH+]c2c1,Nc1cccc2cc3ccc([NH3+])cc3nc12	Nc1ccc2cc3cccc(N)c3nc2c1	mol26634	Nc1ccc2cc3cccc(N)c3nc2c1
8.11	AttenGpKa training set	1	0	Nc1ccc2[nH+]c3c(N)cccc3cc2c1,Nc1cccc2cc3cc([NH3+])ccc3nc12,Nc1ccc2nc3c([NH3+])cccc3cc2c1	Nc1ccc2nc3c(N)cccc3cc2c1	mol26635	Nc1ccc2nc3c(N)cccc3cc2c1
8.405	AttenGpKa training set	1	0	[NH3+]c1c2ccccc2[nH+]c2ccc([O-])cc12,Nc1c2ccccc2[nH+]c2ccc(O)cc12,[NH3+]c1c2ccccc2nc2ccc(O)cc12	Nc1c2ccccc2nc2ccc(O)cc12,[NH3+]c1c2ccccc2nc2ccc([O-])cc12,Nc1c2ccccc2[nH+]c2ccc([O-])cc12	mol4983	Nc1c2ccccc2nc2ccc(O)cc12
7.675	AttenGpKa training set	1	0	[NH3+]c1c2ccccc2nc2c(O)cccc12,Nc1c2ccccc2[nH+]c2c(O)cccc12,[NH3+]c1c2ccccc2[nH+]c2c([O-])cccc12	Nc1c2ccccc2[nH+]c2c([O-])cccc12,[NH3+]c1c2ccccc2nc2c([O-])cccc12,Nc1c2ccccc2nc2c(O)cccc12	mol4985	Nc1c2ccccc2nc2c(O)cccc12
7.165	AttenGpKa training set	1	0	Nc1c2ccccc2[nH+]c2cc(O)ccc12,[NH3+]c1c2ccccc2nc2cc(O)ccc12,[NH3+]c1c2ccccc2[nH+]c2cc([O-])ccc12	[NH3+]c1c2ccccc2nc2cc([O-])ccc12,Nc1c2ccccc2[nH+]c2cc([O-])ccc12,Nc1c2ccccc2nc2cc(O)ccc12	mol4984	Nc1c2ccccc2nc2cc(O)ccc12
-4.76	AttenGpKa training set	2	1	Cc1ccc2c(O)c3ccccc3[nH+]c2[nH+]1	Cc1ccc2c([O-])c3ccccc3[nH+]c2[nH+]1,Cc1ccc2c(O)c3ccccc3[nH+]c2n1,Cc1ccc2c(O)c3ccccc3nc2[nH+]1	mol26636	Cc1ccc2c(O)c3ccccc3nc2n1
6.055	AttenGpKa training set	1	0	[NH3+]c1c2ccccc2[nH+]c2cccc([O-])c12,Nc1c2ccccc2[nH+]c2cccc(O)c12,[NH3+]c1c2ccccc2nc2cccc(O)c12	[NH3+]c1c2ccccc2nc2cccc([O-])c12,Nc1c2ccccc2[nH+]c2cccc([O-])c12,Nc1c2ccccc2nc2cccc(O)c12	mol4982	Nc1c2ccccc2nc2cccc(O)c12
4.63	AttenGpKa training set	1	0	Nc1ccc2nc3cc([NH3+])ccc3nc2c1,Nc1ccc2[nH+]c3cc(N)ccc3nc2c1	Nc1ccc2nc3cc(N)ccc3nc2c1	mol5123	Nc1ccc2nc3cc(N)ccc3nc2c1
3.0	AttenGpKa training set	1	0	C[n+]1c2ccccc2nc2ccc(O)cc21,C[n+]1c2ccccc2[nH+]c2ccc([O-])cc21	C[n+]1c2ccccc2nc2ccc([O-])cc21	mol14507	C[n+]1c2ccccc2nc2ccc(O)cc21
4.9	AttenGpKa training set	1	0	C[n+]1c2ccccc2[nH+]c2c([O-])cccc21,C[n+]1c2ccccc2nc2c(O)cccc21	C[n+]1c2ccccc2nc2c([O-])cccc21	mol14506	C[n+]1c2ccccc2nc2c(O)cccc21
14.1	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc2[nH]c3ccccc3c2c1	O=[N+]([O-])c1ccc2[n-]c3ccccc3c2c1	mol26640	O=[N+]([O-])c1ccc2[nH]c3ccccc3c2c1
8.0	AttenGpKa training set	1	0	COc1ccc2c(c1)[nH]c1c(C)[nH+]ccc12	COc1ccc2c(c1)[nH]c1c(C)nccc12	mol5187	COc1ccc2c(c1)[nH]c1c(C)nccc12
14.5	AttenGpKa training set	0	-1	COc1ccc2c(c1)[nH]c1c(C)nccc12	COc1ccc2c(c1)[n-]c1c(C)nccc12	mol5187	COc1ccc2c(c1)[nH]c1c(C)nccc12
3.99	AttenGpKa training set	1	0	Clc1c[nH+]c2c(ccc3cccnc32)c1,Clc1cnc2c(ccc3ccc[nH+]c32)c1	Clc1cnc2c(ccc3cccnc32)c1	mol5075	Clc1cnc2c(ccc3cccnc32)c1
10.0	AttenGpKa training set	1	0	COc1ccc2c3c([nH]c2c1)C(C)=[NH+]CC3	COc1ccc2c3c([nH]c2c1)C(C)=NCC3	mol14504	COc1ccc2c3c([nH]c2c1)C(C)=NCC3
11.86	AttenGpKa training set	0	-1	c1ccc2c(c1)c1ccccc1c1[nH]cnc21	c1ccc2c(c1)c1ccccc1c1[n-]cnc21	mol26645	c1ccc2c(c1)c1ccccc1c1[nH]cnc21
4.65	AttenGpKa training set	1	0	c1ccc2c(c1)c1ccccc1c1[nH+]c[nH]c21	c1ccc2c(c1)c1ccccc1c1[nH]cnc21	mol26645	c1ccc2c(c1)c1ccccc1c1[nH]cnc21
8.0	AttenGpKa training set	1	0	[NH+]#Cc1ccc2nc3ccccc3c(N)c2c1,N#Cc1ccc2nc3ccccc3c([NH3+])c2c1,N#Cc1ccc2[nH+]c3ccccc3c(N)c2c1	N#Cc1ccc2nc3ccccc3c(N)c2c1	mol26646	N#Cc1ccc2nc3ccccc3c(N)c2c1
5.78	AttenGpKa training set	1	0	c1c[nH+]c2c(c1)ccc1c3c(cnc12)CCC3,c1cnc2c(c1)ccc1c3c(c[nH+]c12)CCC3	c1cnc2c(c1)ccc1c3c(cnc12)CCC3	mol15131	c1cnc2c(c1)ccc1c3c(cnc12)CCC3
5.99	AttenGpKa training set	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
9.1	AttenGpKa training set	1	0	[NH3+]CCc1c2ccccc2nc2ccccc12,NCCc1c2ccccc2[nH+]c2ccccc12	NCCc1c2ccccc2nc2ccccc12	mol26647	NCCc1c2ccccc2nc2ccccc12
5.9	AttenGpKa training set	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
5.93	AttenGpKa training set	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
5.34	AttenGpKa training set	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
5.27	AttenGpKa training set	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
10.2	AttenGpKa training set	1	0	CCc1cccc2c(N)c3ccccc3[nH+]c12,CCc1cccc2c([NH3+])c3ccccc3nc12	CCc1cccc2c(N)c3ccccc3nc12	mol26651	CCc1cccc2c(N)c3ccccc3nc12
10.5	AttenGpKa training set	1	0	Cc1cc(C)c2[nH+]c3ccccc3c(N)c2c1,Cc1cc(C)c2nc3ccccc3c([NH3+])c2c1	Cc1cc(C)c2nc3ccccc3c(N)c2c1	mol26652	Cc1cc(C)c2nc3ccccc3c(N)c2c1
9.3	AttenGpKa training set	1	0	Cc1cccc2c([NH3+])c3cccc(C)c3nc12,Cc1cccc2c(N)c3cccc(C)c3[nH+]c12	Cc1cccc2c(N)c3cccc(C)c3nc12	mol26653	Cc1cccc2c(N)c3cccc(C)c3nc12
2.0	AttenGpKa training set	1	0	O=C(O)c1ccc2[nH+]c3ccccc3cc2c1	O=C([O-])c1ccc2[nH+]c3ccccc3cc2c1,O=C(O)c1ccc2nc3ccccc3cc2c1	mol4988	O=C(O)c1ccc2nc3ccccc3cc2c1
3.0	AttenGpKa training set	0	-1	O=C(O)c1c2ccccc2nc2ccccc12,O=C([O-])c1c2ccccc2[nH+]c2ccccc12	O=C([O-])c1c2ccccc2nc2ccccc12	mol4990	O=C(O)c1c2ccccc2nc2ccccc12
5.0	AttenGpKa training set	0	-1	O=C(O)c1c2ccccc2nc2ccccc12,O=C([O-])c1c2ccccc2[nH+]c2ccccc12	O=C([O-])c1c2ccccc2nc2ccccc12	mol4990	O=C(O)c1c2ccccc2nc2ccccc12
2.0	AttenGpKa training set	1	0	O=C(O)c1cccc2cc3ccccc3[nH+]c12	O=C([O-])c1cccc2cc3ccccc3[nH+]c12,O=C(O)c1cccc2cc3ccccc3nc12	mol4989	O=C(O)c1cccc2cc3ccccc3nc12
7.72	AttenGpKa training set	0	-1	O=C([O-])c1cccc2cc3ccccc3[nH+]c12,O=C(O)c1cccc2cc3ccccc3nc12	O=C([O-])c1cccc2cc3ccccc3nc12	mol4989	O=C(O)c1cccc2cc3ccccc3nc12
9.9	AttenGpKa training set	1	0	COc1cccc2c([NH3+])c3ccccc3nc12,COc1cccc2c(N)c3ccccc3[nH+]c12	COc1cccc2c(N)c3ccccc3nc12	mol26657	COc1cccc2c(N)c3ccccc3nc12
10.2	AttenGpKa training set	1	0	COc1cccc2nc3ccccc3c([NH3+])c12,COc1cccc2[nH+]c3ccccc3c(N)c12	COc1cccc2nc3ccccc3c(N)c12	mol26658	COc1cccc2nc3ccccc3c(N)c12
-5.04	AttenGpKa training set	2	1	Cc1cc(C)c2c(O)c3ccccc3[nH+]c2[nH+]1	Cc1cc(C)c2c(O)c3ccccc3[nH+]c2n1,Cc1cc(C)c2c([O-])c3ccccc3[nH+]c2[nH+]1,Cc1cc(C)c2c(O)c3ccccc3nc2[nH+]1	mol26659	Cc1cc(C)c2c(O)c3ccccc3nc2n1
9.6	AttenGpKa training set	1	0	COc1ccc2nc3ccccc3c([NH3+])c2c1,COc1ccc2[nH+]c3ccccc3c(N)c2c1	COc1ccc2nc3ccccc3c(N)c2c1	mol8370	COc1ccc2nc3ccccc3c(N)c2c1
-4.63	AttenGpKa training set	2	1	Cc1cc2c(O)c3ccccc3[nH+]c2[nH+]c1C	Cc1cc2c(O)c3ccccc3nc2[nH+]c1C,Cc1cc2c([O-])c3ccccc3[nH+]c2[nH+]c1C,Cc1cc2c(O)c3ccccc3[nH+]c2nc1C	mol26660	Cc1cc2c(O)c3ccccc3nc2nc1C
10.1	AttenGpKa training set	1	0	COc1ccc2c(N)c3ccccc3[nH+]c2c1,COc1ccc2c([NH3+])c3ccccc3nc2c1	COc1ccc2c(N)c3ccccc3nc2c1	mol26661	COc1ccc2c(N)c3ccccc3nc2c1
3.21	AttenGpKa training set	1	0	O=[N+]([O-])c1cc2ccc[nH+]c2c2ncccc12,O=[N+]([O-])c1cc2cccnc2c2[nH+]cccc12	O=[N+]([O-])c1cc2cccnc2c2ncccc12	mol5102	O=[N+]([O-])c1cc2cccnc2c2ncccc12
5.34	AttenGpKa training set	1	0	CSc1c2ccccc2[nH+]c2ccccc12	CSc1c2ccccc2nc2ccccc12	mol26664	CSc1c2ccccc2nc2ccccc12
-5.98	AttenGpKa training set	3	2	Cc1[nH+]c2[nH+]c3ccccc3c(O)c2cc1[NH3+]	Cc1[nH+]c2[nH+]c3ccccc3c([O-])c2cc1[NH3+],Cc1nc2[nH+]c3ccccc3c(O)c2cc1[NH3+],Cc1[nH+]c2[nH+]c3ccccc3c(O)c2cc1N,Cc1[nH+]c2nc3ccccc3c(O)c2cc1[NH3+]	mol26665	Cc1nc2nc3ccccc3c(O)c2cc1N
9.0	AttenGpKa training set	1	0	Nc1c2ccccc2[nH+]c2cc(Cl)ccc12,[NH3+]c1c2ccccc2nc2cc(Cl)ccc12	Nc1c2ccccc2nc2cc(Cl)ccc12	mol8368	Nc1c2ccccc2nc2cc(Cl)ccc12
6.975	AttenGpKa training set	1	0	[NH3+]c1ccc2cc3cc(Cl)ccc3nc2c1,Nc1ccc2cc3cc(Cl)ccc3[nH+]c2c1	Nc1ccc2cc3cc(Cl)ccc3nc2c1	mol4979	Nc1ccc2cc3cc(Cl)ccc3nc2c1
8.4	AttenGpKa training set	1	0	[NH3+]c1c2ccccc2nc2cccc(Cl)c12,Nc1c2ccccc2[nH+]c2cccc(Cl)c12	Nc1c2ccccc2nc2cccc(Cl)c12	mol26666	Nc1c2ccccc2nc2cccc(Cl)c12
8.8	AttenGpKa training set	1	0	[NH3+]c1c2ccccc2nc2ccc(Cl)cc12,Nc1c2ccccc2[nH+]c2ccc(Cl)cc12	Nc1c2ccccc2nc2ccc(Cl)cc12	mol26667	Nc1c2ccccc2nc2ccc(Cl)cc12
8.3	AttenGpKa training set	1	0	Nc1c2ccccc2[nH+]c2c(Cl)cccc12,[NH3+]c1c2ccccc2nc2c(Cl)cccc12	Nc1c2ccccc2nc2c(Cl)cccc12	mol26668	Nc1c2ccccc2nc2c(Cl)cccc12
4.5	AttenGpKa training set	1	0	Nc1ccc2[nH+]c3cc(Cl)ccc3cc2c1,[NH3+]c1ccc2nc3cc(Cl)ccc3cc2c1	Nc1ccc2nc3cc(Cl)ccc3cc2c1	mol26669	Nc1ccc2nc3cc(Cl)ccc3cc2c1
7.26	AttenGpKa training set	1	0	[NH3+]c1ccc2cc3ccc(Cl)cc3nc2c1,Nc1ccc2cc3ccc(Cl)cc3[nH+]c2c1	Nc1ccc2cc3ccc(Cl)cc3nc2c1	mol4978	Nc1ccc2cc3ccc(Cl)cc3nc2c1
6.74	AttenGpKa training set	1	0	Nc1ccc2c(Cl)c3ccccc3[nH+]c2c1,[NH3+]c1ccc2c(Cl)c3ccccc3nc2c1	Nc1ccc2c(Cl)c3ccccc3nc2c1	mol4980	Nc1ccc2c(Cl)c3ccccc3nc2c1
4.7	AttenGpKa training set	1	0	c1ccc2[nH+]c3ccc4ccccc4c3cc2c1	c1ccc2nc3ccc4ccccc4c3cc2c1	mol5148	c1ccc2nc3ccc4ccccc4c3cc2c1
7.1	AttenGpKa training set	1	0	C[n+]1c2ccccc2cc2c3ccccc3[nH]c21	C[n+]1c2ccccc2cc2c3ccccc3[n-]c21,[CH2-][n+]1c2ccccc2cc2c3ccccc3[nH]c21	mol26673	C[n+]1c2ccccc2cc2c3ccccc3[nH]c21
9.8	AttenGpKa training set	1	0	C[n+]1cc2c3ccccc3[nH]c2c2ccccc21	C[n+]1cc2c3ccccc3[n-]c2c2ccccc21,[CH2-][n+]1cc2c3ccccc3[nH]c2c2ccccc21	mol26674	C[n+]1cc2c3ccccc3[nH]c2c2ccccc21
11.0	AttenGpKa training set	1	0	C[n+]1c2ccccc2cc2[nH]c3ccccc3c21	[CH2-][n+]1c2ccccc2cc2[nH]c3ccccc3c21,C[n+]1c2ccccc2cc2[n-]c3ccccc3c21	mol26675	C[n+]1c2ccccc2cc2[nH]c3ccccc3c21
10.8	AttenGpKa training set	1	0	C[n+]1cc2[nH]c3ccccc3c2c2ccccc21	C[n+]1cc2[n-]c3ccccc3c2c2ccccc21,[CH2-][n+]1cc2[nH]c3ccccc3c2c2ccccc21	mol26676	C[n+]1cc2[nH]c3ccccc3c2c2ccccc21
5.3	AttenGpKa training set	1	0	c1cnc2c(c1)c1c(c3ccc[nH+]c32)CCCC1	c1cnc2c(c1)c1c(c3cccnc32)CCCC1	mol14885	c1cnc2c(c1)c1c(c3cccnc32)CCCC1
5.66	AttenGpKa training set	1	0	c1c[nH+]c2c(c1)ccc1c3c(cnc12)CCCC3,c1cnc2c(c1)ccc1c3c(c[nH+]c12)CCCC3	c1cnc2c(c1)ccc1c3c(cnc12)CCCC3	mol14886	c1cnc2c(c1)ccc1c3c(cnc12)CCCC3
4.4	AttenGpKa training set	1	0	CC(=O)Nc1cccc2[nH+]c3ccccc3cc12	CC(=O)Nc1cccc2nc3ccccc3cc12	mol14826	CC(=O)Nc1cccc2nc3ccccc3cc12
4.3	AttenGpKa training set	1	0	CC(=[OH+])Nc1c2ccccc2nc2ccccc12,CC(=O)Nc1c2ccccc2[nH+]c2ccccc12	CC(=O)Nc1c2ccccc2nc2ccccc12	mol26678	CC(=O)Nc1c2ccccc2nc2ccccc12
4.7	AttenGpKa training set	1	0	CC(=O)Nc1ccc2[nH+]c3ccccc3cc2c1	CC(=O)Nc1ccc2nc3ccccc3cc2c1	mol14828	CC(=O)Nc1ccc2nc3ccccc3cc2c1
5.6	AttenGpKa training set	1	0	CC(=O)Nc1ccc2cc3ccccc3[nH+]c2c1	CC(=O)Nc1ccc2cc3ccccc3nc2c1	mol14827	CC(=O)Nc1ccc2cc3ccccc3nc2c1
3.0	AttenGpKa training set	1	0	CC(=O)Nc1cccc2cc3ccccc3[nH+]c12	CC(=O)Nc1cccc2cc3ccccc3nc12	mol14829	CC(=O)Nc1cccc2cc3ccccc3nc12
5.54	AttenGpKa training set	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
5.45	AttenGpKa training set	1	0	CCCc1ccnc2c1ccc1ccc[nH+]c12,CCCc1cc[nH+]c2c1ccc1cccnc12	CCCc1ccnc2c1ccc1cccnc12	mol5107	CCCc1ccnc2c1ccc1cccnc12
5.6	AttenGpKa training set	1	0	CCc1ccnc2c1ccc1c(CC)cc[nH+]c12	CCc1ccnc2c1ccc1c(CC)ccnc12	mol5083	CCc1ccnc2c1ccc1c(CC)ccnc12
6.5	AttenGpKa training set	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
6.45	AttenGpKa training set	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
6.07	AttenGpKa training set	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
6.31	AttenGpKa training set	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
3.45	AttenGpKa training set	1	0	COC(=O)c1c2ccccc2[nH+]c2ccccc12	COC(=O)c1c2ccccc2nc2ccccc12	mol5014	COC(=O)c1c2ccccc2nc2ccccc12
8.7	AttenGpKa training set	1	0	NC(=[OH+])c1ccc2nc3ccccc3c(N)c2c1,NC(=O)c1ccc2[nH+]c3ccccc3c(N)c2c1,NC(=O)c1ccc2nc3ccccc3c([NH3+])c2c1	NC(=O)c1ccc2nc3ccccc3c(N)c2c1	mol26679	NC(=O)c1ccc2nc3ccccc3c(N)c2c1
8.5	AttenGpKa training set	1	0	C[NH+](C)c1ccc2cc3cc(N)ccc3nc2c1,CN(C)c1ccc2cc3cc([NH3+])ccc3nc2c1,CN(C)c1ccc2cc3cc(N)ccc3[nH+]c2c1	CN(C)c1ccc2cc3cc(N)ccc3nc2c1	mol26680	CN(C)c1ccc2cc3cc(N)ccc3nc2c1
10.3	AttenGpKa training set	1	0	Cc1cc2cc3cc(C)c([NH3+])cc3nc2cc1N,Cc1cc2cc3cc(C)c(N)cc3[nH+]c2cc1N	Cc1cc2cc3cc(C)c(N)cc3nc2cc1N	mol26681	Cc1cc2cc3cc(C)c(N)cc3nc2cc1N
-3.0	AttenGpKa training set	2	1	Cc1cc2cc3cc(C)c([NH3+])cc3[nH+]c2cc1N,Cc1cc2cc3cc(C)c([NH3+])cc3nc2cc1[NH3+]	Cc1cc2cc3cc(C)c([NH3+])cc3nc2cc1N,Cc1cc2cc3cc(C)c(N)cc3[nH+]c2cc1N	mol26681	Cc1cc2cc3cc(C)c(N)cc3nc2cc1N
0.5	AttenGpKa training set	2	1	Cc1cc2cc3cc(C)c([NH3+])cc3[nH+]c2cc1N,Cc1cc2cc3cc(C)c([NH3+])cc3nc2cc1[NH3+]	Cc1cc2cc3cc(C)c([NH3+])cc3nc2cc1N,Cc1cc2cc3cc(C)c(N)cc3[nH+]c2cc1N	mol26681	Cc1cc2cc3cc(C)c(N)cc3nc2cc1N
8.9	AttenGpKa training set	1	0	Cc1cc2cc3cc(C)c([NH3+])cc3nc2cc1N,Cc1cc2cc3cc(C)c(N)cc3[nH+]c2cc1N	Cc1cc2cc3cc(C)c(N)cc3nc2cc1N	mol26681	Cc1cc2cc3cc(C)c(N)cc3nc2cc1N
9.0	AttenGpKa training set	1	0	Cc1c(N)ccc2cc3ccc(N)c(C)c3[nH+]c12,Cc1c(N)ccc2cc3ccc([NH3+])c(C)c3nc12	Cc1c(N)ccc2cc3ccc(N)c(C)c3nc12	mol26682	Cc1c(N)ccc2cc3ccc(N)c(C)c3nc12
10.4	AttenGpKa training set	1	0	Cc1cc(N)cc2[nH+]c3cc(N)cc(C)c3cc12,Cc1cc(N)cc2nc3cc([NH3+])cc(C)c3cc12	Cc1cc(N)cc2nc3cc(N)cc(C)c3cc12	mol26683	Cc1cc(N)cc2nc3cc(N)cc(C)c3cc12
2.3	AttenGpKa training set	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
3.0	AttenGpKa training set	1	0	Nc1c2ccccc2[nH+]c2ccc(C(=O)O)cc12,Nc1c2ccccc2nc2ccc(C(O)=[OH+])cc12,[NH3+]c1c2ccccc2[nH+]c2ccc(C(=O)[O-])cc12,[NH3+]c1c2ccccc2nc2ccc(C(=O)O)cc12	[NH3+]c1c2ccccc2nc2ccc(C(=O)[O-])cc12,Nc1c2ccccc2nc2ccc(C(=O)O)cc12,Nc1c2ccccc2[nH+]c2ccc(C(=O)[O-])cc12	mol26685	Nc1c2ccccc2nc2ccc(C(=O)O)cc12
9.9	AttenGpKa training set	0	-1	[NH3+]c1c2ccccc2nc2ccc(C(=O)[O-])cc12,Nc1c2ccccc2nc2ccc(C(=O)O)cc12,Nc1c2ccccc2[nH+]c2ccc(C(=O)[O-])cc12	[NH-]c1c2ccccc2nc2ccc(C(=O)O)cc12,Nc1c2ccccc2nc2ccc(C(=O)[O-])cc12	mol26685	Nc1c2ccccc2nc2ccc(C(=O)O)cc12
9.3	AttenGpKa training set	1	0	OCC[NH2+]c1c2ccccc2nc2ccccc12,[OH2+]CCNc1c2ccccc2nc2ccccc12,OCCNc1c2ccccc2[nH+]c2ccccc12	OCCNc1c2ccccc2nc2ccccc12	mol26686	OCCNc1c2ccccc2nc2ccccc12
7.9	AttenGpKa training set	1	0	[NH3+]c1c2ccccc2nc2ccc([N+](=O)[O-])cc12,Nc1c2ccccc2[nH+]c2ccc([N+](=O)[O-])cc12	Nc1c2ccccc2nc2ccc([N+](=O)[O-])cc12	mol26688	Nc1c2ccccc2nc2ccc([N+](=O)[O-])cc12
7.8	AttenGpKa training set	1	0	Nc1c2ccccc2[nH+]c2c([N+](=O)[O-])cccc12,[NH3+]c1c2ccccc2nc2c([N+](=O)[O-])cccc12	Nc1c2ccccc2nc2c([N+](=O)[O-])cccc12	mol26689	Nc1c2ccccc2nc2c([N+](=O)[O-])cccc12
7.8	AttenGpKa training set	1	0	[NH3+]c1c2ccccc2nc2cc([N+](=O)[O-])ccc12,Nc1c2ccccc2[nH+]c2cc([N+](=O)[O-])ccc12	Nc1c2ccccc2nc2cc([N+](=O)[O-])ccc12	mol26690	Nc1c2ccccc2nc2cc([N+](=O)[O-])ccc12
7.5	AttenGpKa training set	1	0	[NH3+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12,Nc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12	Nc1c2ccccc2nc2cccc([N+](=O)[O-])c12	mol14855	Nc1c2ccccc2nc2cccc([N+](=O)[O-])c12
5.68	AttenGpKa training set	1	0	CCSc1c2ccccc2[nH+]c2ccccc12	CCSc1c2ccccc2nc2ccccc12	mol26691	CCSc1c2ccccc2nc2ccccc12
6.2	AttenGpKa training set	1	0	COc1ccc2cc3ccc(OC)cc3[nH+]c2c1	COc1ccc2cc3ccc(OC)cc3nc2c1	mol26692	COc1ccc2cc3ccc(OC)cc3nc2c1
4.42	AttenGpKa training set	2	1	COc1c(OC)c2ccc[nH+]c2c2[nH+]cccc12	COc1c(OC)c2ccc[nH+]c2c2ncccc12	mol5085	COc1c(OC)c2cccnc2c2ncccc12
6.45	AttenGpKa training set	1	0	COc1ccnc2c1ccc1c(OC)cc[nH+]c12	COc1ccnc2c1ccc1c(OC)ccnc12	mol5084	COc1ccnc2c1ccc1c(OC)ccnc12
-5.41	AttenGpKa training set	2	1	Cc1[nH+]c2[nH+]c3ccccc3c(O)c2cc1Cl	Cc1nc2[nH+]c3ccccc3c(O)c2cc1Cl,Cc1[nH+]c2nc3ccccc3c(O)c2cc1Cl,Cc1[nH+]c2[nH+]c3ccccc3c([O-])c2cc1Cl	mol26695	Cc1nc2nc3ccccc3c(O)c2cc1Cl
6.72	AttenGpKa training set	1	0	[NH3+]c1ccc2cc3ccc4ccccc4c3nc2c1,Nc1ccc2cc3ccc4ccccc4c3[nH+]c2c1	Nc1ccc2cc3ccc4ccccc4c3nc2c1	mol5151	Nc1ccc2cc3ccc4ccccc4c3nc2c1
7.42	AttenGpKa training set	1	0	[NH3+]c1ccc2cc3c(ccc4ccccc43)nc2c1,Nc1ccc2cc3c(ccc4ccccc43)[nH+]c2c1	Nc1ccc2cc3c(ccc4ccccc43)nc2c1	mol5149	Nc1ccc2cc3c(ccc4ccccc43)nc2c1
3.03	AttenGpKa training set	1	0	Clc1ccnc2c1ccc1c(Cl)cc[nH+]c12	Clc1ccnc2c1ccc1c(Cl)ccnc12	mol5081	Clc1ccnc2c1ccc1c(Cl)ccnc12
3.47	AttenGpKa training set	1	0	Clc1c(Cl)c2ccc[nH+]c2c2ncccc12	Clc1c(Cl)c2cccnc2c2ncccc12	mol5082	Clc1c(Cl)c2cccnc2c2ncccc12
9.8	AttenGpKa training set	1	0	CCCC[NH2+]c1c2ccccc2nc2ccccc12,CCCCNc1c2ccccc2[nH+]c2ccccc12	CCCCNc1c2ccccc2nc2ccccc12	mol26706	CCCCNc1c2ccccc2nc2ccccc12
8.5	AttenGpKa training set	1	0	COC(=O)c1ccc2nc3ccccc3c([NH3+])c2c1,COC(=O)c1ccc2[nH+]c3ccccc3c(N)c2c1,COC(=[OH+])c1ccc2nc3ccccc3c(N)c2c1	COC(=O)c1ccc2nc3ccccc3c(N)c2c1	mol26707	COC(=O)c1ccc2nc3ccccc3c(N)c2c1
7.1	AttenGpKa training set	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
-4.9	AttenGpKa training set	2	1	CC(C)Cc1ccc2c(O)c3ccccc3[nH+]c2[nH+]1	CC(C)Cc1ccc2c(O)c3ccccc3[nH+]c2n1,CC(C)Cc1ccc2c(O)c3ccccc3nc2[nH+]1,CC(C)Cc1ccc2c([O-])c3ccccc3[nH+]c2[nH+]1	mol26708	CC(C)Cc1ccc2c(O)c3ccccc3nc2n1
7.5	AttenGpKa training set	1	0	Cc1cc2nc3ccc(N(C)C)cc3nc2cc1[NH3+],Cc1cc2nc3ccc(N(C)C)cc3[nH+]c2cc1N,Cc1cc2[nH+]c3ccc(N(C)C)cc3nc2cc1N,Cc1cc2nc3ccc([NH+](C)C)cc3nc2cc1N	Cc1cc2nc3ccc(N(C)C)cc3nc2cc1N	mol5122	Cc1cc2nc3ccc(N(C)C)cc3nc2cc1N
0.5	AttenGpKa training set	2	1	Cc1cc2[nH+]c3ccc([NH+](C)C)cc3nc2cc1N,Cc1cc2nc3ccc(N(C)C)cc3[nH+]c2cc1[NH3+],Cc1cc2nc3ccc([NH+](C)C)cc3nc2cc1[NH3+],Cc1cc2[nH+]c3ccc(N(C)C)cc3[nH+]c2cc1N,Cc1cc2nc3ccc([NH+](C)C)cc3[nH+]c2cc1N,Cc1cc2[nH+]c3ccc(N(C)C)cc3nc2cc1[NH3+]	Cc1cc2nc3ccc(N(C)C)cc3nc2cc1[NH3+],Cc1cc2nc3ccc(N(C)C)cc3[nH+]c2cc1N,Cc1cc2[nH+]c3ccc(N(C)C)cc3nc2cc1N,Cc1cc2nc3ccc([NH+](C)C)cc3nc2cc1N	mol5122	Cc1cc2nc3ccc(N(C)C)cc3nc2cc1N
8.7	AttenGpKa training set	1	0	Nc1c2ccccc2nc2ccc(C(=O)O[NH3+])cc12,NOC(=O)c1ccc2[nH+]c3ccccc3c(N)c2c1,NOC(=[OH+])c1ccc2nc3ccccc3c(N)c2c1,NOC(=O)c1ccc2nc3ccccc3c([NH3+])c2c1	NOC(=O)c1ccc2nc3ccccc3c(N)c2c1	mol26709	NOC(=O)c1ccc2nc3ccccc3c(N)c2c1
11.5	AttenGpKa training set	1	0	CCOc1ccc2[nH+]c3cc(N)ccc3c(N)c2c1,CCOc1ccc2nc3cc(N)ccc3c([NH3+])c2c1,CCOc1ccc2nc3cc([NH3+])ccc3c(N)c2c1	CCOc1ccc2nc3cc(N)ccc3c(N)c2c1	mol26711	CCOc1ccc2nc3cc(N)ccc3c(N)c2c1
6.4	AttenGpKa training set	1	0	COc1ccc2[nH+]c3ccccc3c(SC)c2c1	COc1ccc2nc3ccccc3c(SC)c2c1	mol26712	COc1ccc2nc3ccccc3c(SC)c2c1
4.9	AttenGpKa training set	1	0	c1ccc(-c2ccc3ccc4ccc[nH+]c4c3n2)cc1,c1ccc(-c2ccc3ccc4cccnc4c3[nH+]2)cc1	c1ccc(-c2ccc3ccc4cccnc4c3n2)cc1	mol5103	c1ccc(-c2ccc3ccc4cccnc4c3n2)cc1
4.82	AttenGpKa training set	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
4.9	AttenGpKa training set	1	0	c1ccc(-c2cc[nH+]c3c2ccc2cccnc23)cc1,c1ccc(-c2ccnc3c2ccc2ccc[nH+]c23)cc1	c1ccc(-c2ccnc3c2ccc2cccnc23)cc1	mol5105	c1ccc(-c2ccnc3c2ccc2cccnc23)cc1
4.72	AttenGpKa training set	1	0	c1ccc(-c2cc3cccnc3c3[nH+]cccc23)cc1,c1ccc(-c2cc3ccc[nH+]c3c3ncccc23)cc1	c1ccc(-c2cc3cccnc3c3ncccc23)cc1	mol5106	c1ccc(-c2cc3cccnc3c3ncccc23)cc1
13.05	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc2[nH]c3ccc([N+](=O)[O-])cc3c2c1	O=[N+]([O-])c1ccc2[n-]c3ccc([N+](=O)[O-])cc3c2c1	mol26714	O=[N+]([O-])c1ccc2[nH]c3ccc([N+](=O)[O-])cc3c2c1
4.03	AttenGpKa training set	1	0	Brc1cc[nH+]c2c1ccc1cccnc12,Brc1ccnc2c1ccc1ccc[nH+]c12	Brc1ccnc2c1ccc1cccnc12	mol5074	Brc1ccnc2c1ccc1cccnc12
8.6	AttenGpKa training set	1	0	COc1ccc2[nH+]c3cc(Cl)ccc3c(N)c2c1,COc1ccc2nc3cc(Cl)ccc3c([NH3+])c2c1	COc1ccc2nc3cc(Cl)ccc3c(N)c2c1	mol8369	COc1ccc2nc3cc(Cl)ccc3c(N)c2c1
1.5	AttenGpKa training set	1	0	O=S(=O)(O)c1ccc2cc3ccccc3[nH+]c2c1	O=S(=O)(O)c1ccc2cc3ccccc3nc2c1,O=S(=O)([O-])c1ccc2cc3ccccc3[nH+]c2c1	mol26715	O=S(=O)(O)c1ccc2cc3ccccc3nc2c1
4.74	AttenGpKa training set	0	-1	O=S(=O)(O)c1ccc2cc3ccccc3nc2c1,O=S(=O)([O-])c1ccc2cc3ccccc3[nH+]c2c1	O=S(=O)([O-])c1ccc2cc3ccccc3nc2c1	mol26715	O=S(=O)(O)c1ccc2cc3ccccc3nc2c1
7.7	AttenGpKa training set	1	0	COc1ccc2c(c1)cc1c3ccccc3[nH]c1[n+]2C	COc1ccc2c(c1)cc1c3ccccc3[n-]c1[n+]2C,[CH2-][n+]1c2ccc(OC)cc2cc2c3ccccc3[nH]c21	mol26717	COc1ccc2c(c1)cc1c3ccccc3[nH]c1[n+]2C
3.5	AttenGpKa training set	1	0	Cc1cc(C)c2[nH+]c3c(C)cc(C)c(C)c3cc2c1C	Cc1cc(C)c2nc3c(C)cc(C)c(C)c3cc2c1C	mol26718	Cc1cc(C)c2nc3c(C)cc(C)c(C)c3cc2c1C
10.45	AttenGpKa training set	1	0	CN(C)c1ccc2cc3ccc([NH+](C)C)cc3nc2c1,CN(C)c1ccc2cc3ccc(N(C)C)cc3[nH+]c2c1	CN(C)c1ccc2cc3ccc(N(C)C)cc3nc2c1	mol14707	CN(C)c1ccc2cc3ccc(N(C)C)cc3nc2c1
0.2	AttenGpKa training set	3	2	C[NH+](C)c1ccc2cc3ccc([NH+](C)C)cc3[nH+]c2c1	CN(C)c1ccc2cc3ccc([NH+](C)C)cc3[nH+]c2c1,C[NH+](C)c1ccc2cc3ccc([NH+](C)C)cc3nc2c1	mol14707	CN(C)c1ccc2cc3ccc(N(C)C)cc3nc2c1
-3.3	AttenGpKa training set	3	2	C[NH+](C)c1ccc2cc3ccc([NH+](C)C)cc3[nH+]c2c1	CN(C)c1ccc2cc3ccc([NH+](C)C)cc3[nH+]c2c1,C[NH+](C)c1ccc2cc3ccc([NH+](C)C)cc3nc2c1	mol14707	CN(C)c1ccc2cc3ccc(N(C)C)cc3nc2c1
6.7	AttenGpKa training set	1	0	C[n+]1c2cc(Cl)ccc2cc2c3ccccc3[nH]c21	[CH2-][n+]1c2cc(Cl)ccc2cc2c3ccccc3[nH]c21,C[n+]1c2cc(Cl)ccc2cc2c3ccccc3[n-]c21	mol26719	C[n+]1c2cc(Cl)ccc2cc2c3ccccc3[nH]c21
9.7	AttenGpKa training set	1	0	[NH3+]c1c2ccccc2nc2ccc(-c3ccccc3)cc12,Nc1c2ccccc2[nH+]c2ccc(-c3ccccc3)cc12	Nc1c2ccccc2nc2ccc(-c3ccccc3)cc12	mol26723	Nc1c2ccccc2nc2ccc(-c3ccccc3)cc12
9.2	AttenGpKa training set	1	0	[NH3+]c1c2ccccc2nc2c(-c3ccccc3)cccc12,Nc1c2ccccc2[nH+]c2c(-c3ccccc3)cccc12	Nc1c2ccccc2nc2c(-c3ccccc3)cccc12	mol26724	Nc1c2ccccc2nc2c(-c3ccccc3)cccc12
7.31	AttenGpKa training set	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
11.0	AttenGpKa training set	0	-1	Nc1ccc2cc3cc(S(N)(=O)=O)ccc3nc2c1	[NH-]S(=O)(=O)c1ccc2nc3cc(N)ccc3cc2c1,[NH-]c1ccc2cc3cc(S(N)(=O)=O)ccc3nc2c1	mol26725	Nc1ccc2cc3cc(S(N)(=O)=O)ccc3nc2c1
7.2	AttenGpKa training set	1	0	Nc1ccc2cc3cc(S([NH3+])(=O)=O)ccc3nc2c1,NS(=O)(=O)c1ccc2nc3cc([NH3+])ccc3cc2c1,Nc1ccc2cc3cc(S(N)(=O)=O)ccc3[nH+]c2c1	Nc1ccc2cc3cc(S(N)(=O)=O)ccc3nc2c1	mol26725	Nc1ccc2cc3cc(S(N)(=O)=O)ccc3nc2c1
7.6	AttenGpKa training set	0	-1	Nc1ccc2cc3cc(S(=O)(=O)[O-])ccc3[nH+]c2c1,Nc1ccc2cc3cc(S(=O)(=O)O)ccc3nc2c1,[NH3+]c1ccc2cc3cc(S(=O)(=O)[O-])ccc3nc2c1	Nc1ccc2cc3cc(S(=O)(=O)[O-])ccc3nc2c1	mol4987	Nc1ccc2cc3cc(S(=O)(=O)O)ccc3nc2c1
2.0	AttenGpKa training set	1	0	[NH3+]c1ccc2cc3cc(S(=O)(=O)[O-])ccc3[nH+]c2c1,[NH3+]c1ccc2cc3cc(S(=O)(=O)O)ccc3nc2c1,Nc1ccc2cc3cc(S(=O)(=O)O)ccc3[nH+]c2c1	Nc1ccc2cc3cc(S(=O)(=O)[O-])ccc3[nH+]c2c1,Nc1ccc2cc3cc(S(=O)(=O)O)ccc3nc2c1,[NH3+]c1ccc2cc3cc(S(=O)(=O)[O-])ccc3nc2c1	mol4987	Nc1ccc2cc3cc(S(=O)(=O)O)ccc3nc2c1
9.2	AttenGpKa training set	1	0	c1ccc2c([NH2+]C3CCCCC3)c3ccccc3nc2c1,c1ccc2c(NC3CCCCC3)c3ccccc3[nH+]c2c1	c1ccc2c(NC3CCCCC3)c3ccccc3nc2c1	mol26726	c1ccc2c(NC3CCCCC3)c3ccccc3nc2c1
8.2	AttenGpKa training set	1	0	Nc1cc2nc3cc([NH3+])c(Cl)cc3cc2cc1Cl,Nc1cc2[nH+]c3cc(N)c(Cl)cc3cc2cc1Cl	Nc1cc2nc3cc(N)c(Cl)cc3cc2cc1Cl	mol26727	Nc1cc2nc3cc(N)c(Cl)cc3cc2cc1Cl
-0.04	AttenGpKa training set	1	0	CC(=O)N(OC(C)=[OH+])c1ccc2c(n1)[nH]c1ccccc12,CC(=O)ON(C(C)=[OH+])c1ccc2c(n1)[nH]c1ccccc12,CC(=O)ON(C(C)=O)c1ccc2c([nH]c3ccccc32)[nH+]1	CC(=O)ON(C(C)=O)c1ccc2c(n1)[nH]c1ccccc12	mol26729	CC(=O)ON(C(C)=O)c1ccc2c(n1)[nH]c1ccccc12
7.5	AttenGpKa training set	1	0	CCOc1ccc2nc3cc([N+](=O)[O-])ccc3c([NH3+])c2c1,CCOc1ccc2[nH+]c3cc([N+](=O)[O-])ccc3c(N)c2c1	CCOc1ccc2nc3cc([N+](=O)[O-])ccc3c(N)c2c1	mol15446	CCOc1ccc2nc3cc([N+](=O)[O-])ccc3c(N)c2c1
6.23	AttenGpKa training set	1	0	CCCSc1c2ccccc2[nH+]c2ccc(OC)cc12	CCCSc1c2ccccc2nc2ccc(OC)cc12	mol26730	CCCSc1c2ccccc2nc2ccc(OC)cc12
7.1	AttenGpKa training set	2	1	CN(C)CSc1c2ccccc2[nH+]c2cc([NH3+])ccc12,C[NH+](C)CSc1c2ccccc2nc2cc([NH3+])ccc12,C[NH+](C)CSc1c2ccccc2[nH+]c2cc(N)ccc12	CN(C)CSc1c2ccccc2[nH+]c2cc(N)ccc12,CN(C)CSc1c2ccccc2nc2cc([NH3+])ccc12,C[NH+](C)CSc1c2ccccc2nc2cc(N)ccc12	mol26731	CN(C)CSc1c2ccccc2nc2cc(N)ccc12
1.73	AttenGpKa training set	1	0	CC(C)(C)C(=O)ONc1ccc2c([nH]c3ccccc32)[nH+]1,CC(C)(C)C(=O)O[NH2+]c1ccc2c(n1)[nH]c1ccccc12,CC(C)(C)C(=[OH+])ONc1ccc2c(n1)[nH]c1ccccc12	CC(C)(C)C(=O)ONc1ccc2c(n1)[nH]c1ccccc12	mol26732	CC(C)(C)C(=O)ONc1ccc2c(n1)[nH]c1ccccc12
8.2	AttenGpKa training set	1	0	Nc1ccc(-c2c3ccccc3[nH+]c3cc(N)ccc23)cc1,Nc1ccc(-c2c3ccccc3nc3cc([NH3+])ccc23)cc1,Nc1ccc2c(-c3ccc([NH3+])cc3)c3ccccc3nc2c1	Nc1ccc(-c2c3ccccc3nc3cc(N)ccc23)cc1	mol26734	Nc1ccc(-c2c3ccccc3nc3cc(N)ccc23)cc1
-5.51	AttenGpKa training set	2	1	Cc1[nH+]c2[nH+]c3ccccc3c(O)c2cc1Br	Cc1[nH+]c2nc3ccccc3c(O)c2cc1Br,Cc1nc2[nH+]c3ccccc3c(O)c2cc1Br,Cc1[nH+]c2[nH+]c3ccccc3c([O-])c2cc1Br	mol26737	Cc1nc2nc3ccccc3c(O)c2cc1Br
6.23	AttenGpKa training set	1	0	c1nc2c(ccc3c4c(c[nH+]c32)CCCC4)c2c1CCCC2	c1nc2c(ccc3c4c(cnc32)CCCC4)c2c1CCCC2	mol15050	c1nc2c(ccc3c4c(cnc32)CCCC4)c2c1CCCC2
9.7	AttenGpKa training set	1	0	CCCCCCC[NH2+]c1c2ccccc2nc2ccccc12,CCCCCCCNc1c2ccccc2[nH+]c2ccccc12	CCCCCCCNc1c2ccccc2nc2ccccc12	mol26739	CCCCCCCNc1c2ccccc2nc2ccccc12
5.6	AttenGpKa training set	1	0	[NH3+]c1ccc(/C=C/c2cccc3cc4ccccc4nc23)cc1,Nc1ccc(/C=C/c2cccc3cc4ccccc4[nH+]c23)cc1	Nc1ccc(/C=C/c2cccc3cc4ccccc4nc23)cc1	mol26740	Nc1ccc(/C=C/c2cccc3cc4ccccc4nc23)cc1
6.13	AttenGpKa training set	2	1	COc1cccc2c(SC[NH+](C)C)c3ccccc3[nH+]c12	COc1cccc2c(SCN(C)C)c3ccccc3[nH+]c12,COc1cccc2c(SC[NH+](C)C)c3ccccc3nc12	mol26743	COc1cccc2c(SCN(C)C)c3ccccc3nc12
6.6	AttenGpKa training set	1	0	C[n+]1c2ccc(Br)cc2cc2c3ccccc3[nH]c21	C[n+]1c2ccc(Br)cc2cc2c3ccccc3[n-]c21,[CH2-][n+]1c2ccc(Br)cc2cc2c3ccccc3[nH]c21	mol26747	C[n+]1c2ccc(Br)cc2cc2c3ccccc3[nH]c21
6.6	AttenGpKa training set	1	0	C[n+]1c2cc(Br)ccc2cc2c3ccccc3[nH]c21	[CH2-][n+]1c2cc(Br)ccc2cc2c3ccccc3[nH]c21,C[n+]1c2cc(Br)ccc2cc2c3ccccc3[n-]c21	mol26748	C[n+]1c2cc(Br)ccc2cc2c3ccccc3[nH]c21
9.6	AttenGpKa training set	1	0	Cc1cc2c(-c3ccccc3)c3cc(C)c([NH3+])cc3nc2cc1N,Cc1cc2c(-c3ccccc3)c3cc(C)c(N)cc3[nH+]c2cc1N	Cc1cc2c(-c3ccccc3)c3cc(C)c(N)cc3nc2cc1N	mol26749	Cc1cc2c(-c3ccccc3)c3cc(C)c(N)cc3nc2cc1N
6.13	AttenGpKa training set	1	0	COc1ccc2[nH+]c3ccccc3c(Sc3ccccc3)c2c1	COc1ccc2nc3ccccc3c(Sc3ccccc3)c2c1	mol26753	COc1ccc2nc3ccccc3c(Sc3ccccc3)c2c1
4.69	AttenGpKa training set	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
4.84	AttenGpKa training set	1	0	c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)cc[nH+]c23)cc1	c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1	mol5095	c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1
3.9	AttenGpKa training set	1	0	Brc1cnc2c(ccc3cc(Br)c[nH+]c32)c1	Brc1cnc2c(ccc3cc(Br)cnc32)c1	mol5080	Brc1cnc2c(ccc3cc(Br)cnc32)c1
8.9	AttenGpKa training set	1	0	COc1cccc2c1-c1c3c(OC)cccc3nc3cccc(c13)[NH+]2C,COc1cccc2c1-c1c3c(OC)cccc3[nH+]c3cccc(c13)N2C	COc1cccc2c1-c1c3c(OC)cccc3nc3cccc(c13)N2C	mol26756	COc1cccc2c1-c1c3c(OC)cccc3nc3cccc(c13)N2C
6.9	AttenGpKa training set	1	0	COc1cccc2c1-c1c3c(OC)cccc3nc3cccc(c13)N2[NH3+],COc1cccc2c1-c1c3c(OC)cccc3nc3cccc(c13)[NH+]2N,COc1cccc2c1-c1c3c(OC)cccc3[nH+]c3cccc(c13)N2N	COc1cccc2c1-c1c3c(OC)cccc3nc3cccc(c13)N2N	mol26757	COc1cccc2c1-c1c3c(OC)cccc3nc3cccc(c13)N2N
9.1	AttenGpKa training set	1	0	COc1cccc2c1-c1c3c(OC)cccc3nc3cccc(c13)N2[NH3+],COc1cccc2c1-c1c3c(OC)cccc3nc3cccc(c13)[NH+]2N,COc1cccc2c1-c1c3c(OC)cccc3[nH+]c3cccc(c13)N2N	COc1cccc2c1-c1c3c(OC)cccc3nc3cccc(c13)N2N	mol26757	COc1cccc2c1-c1c3c(OC)cccc3nc3cccc(c13)N2N
5.51	AttenGpKa training set	1	0	Nc1ccc2c(Sc3ccc([N+](=O)[O-])cc3)c3ccccc3[nH+]c2c1,[NH3+]c1ccc2c(Sc3ccc([N+](=O)[O-])cc3)c3ccccc3nc2c1	Nc1ccc2c(Sc3ccc([N+](=O)[O-])cc3)c3ccccc3nc2c1	mol26758	Nc1ccc2c(Sc3ccc([N+](=O)[O-])cc3)c3ccccc3nc2c1
6.0	AttenGpKa training set	1	0	Cc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(C)[nH+]c3c2n1	Cc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(C)nc3c2n1	mol26759	Cc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(C)nc3c2n1
9.5	AttenGpKa training set	1	0	CCCCCCCCCCCCNc1c2ccccc2[nH+]c2ccccc12,CCCCCCCCCCCC[NH2+]c1c2ccccc2nc2ccccc12	CCCCCCCCCCCCNc1c2ccccc2nc2ccccc12	mol26760	CCCCCCCCCCCCNc1c2ccccc2nc2ccccc12
5.34	AttenGpKa training set	1	0	c1ccc(Oc2ccnc3c2ccc2c(Oc4ccccc4)cc[nH+]c23)cc1	c1ccc(Oc2ccnc3c2ccc2c(Oc4ccccc4)ccnc23)cc1	mol5093	c1ccc(Oc2ccnc3c2ccc2c(Oc4ccccc4)ccnc23)cc1
9.87	AttenGpKa training set	1	0	CCN(CC)CCC[C@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol4995	CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
7.29	AttenGpKa training set	2	1	CCN(CC)CCC[C@H](C)[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCC[C@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)CCC[C@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol4995	CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
9.0	AttenGpKa training set	1	0	c1ccc2c(NCC[NH2+]c3c4ccccc4nc4ccccc34)c3ccccc3nc2c1,c1ccc2c(NCCNc3c4ccccc4[nH+]c4ccccc34)c3ccccc3nc2c1	c1ccc2c(NCCNc3c4ccccc4nc4ccccc34)c3ccccc3nc2c1	mol26761	c1ccc2c(NCCNc3c4ccccc4nc4ccccc34)c3ccccc3nc2c1
9.3	AttenGpKa training set	1	0	CCCCCCCCCCCCCCCCNc1c2ccccc2[nH+]c2ccccc12,CCCCCCCCCCCCCCCC[NH2+]c1c2ccccc2nc2ccccc12	CCCCCCCCCCCCCCCCNc1c2ccccc2nc2ccccc12	mol26762	CCCCCCCCCCCCCCCCNc1c2ccccc2nc2ccccc12
5.0	AttenGpKa training set	0	-1	O=CCC=O	O=C[CH-]C=O	mol15905	O=CCC=O
5.92	AttenGpKa training set	0	-1	CC(=O)CC=O	CC(=O)[CH-]C=O,[CH2-]C(=O)CC=O	mol15845	CC(=O)CC=O
14.71666667	AttenGpKa training set	0	-1	CC(=O)CCl	[CH2-]C(=O)CCl,CC(=O)[CH-]Cl	mol9026	CC(=O)CCl
4.36	AttenGpKa training set	0	-1	O=C1CCC(=O)C1	O=C1[CH-]C(=O)CC1,O=C1[CH-]CC(=O)C1	mol16005	O=C1CCC(=O)C1
8.2	AttenGpKa training set	0	-1	CC(=O)/C=C(/C)O	CC(=O)/C=C(/C)[O-]	mol15938	CC(=O)/C=C(/C)O
8.9575	AttenGpKa training set	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
10.41	AttenGpKa training set	0	-1	CC(=O)CC(N)=O	CC(=O)[CH-]C(N)=O,CC(=O)CC([NH-])=O,[CH2-]C(=O)CC(N)=O	mol15977	CC(=O)CC(N)=O
5.1	AttenGpKa training set	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-]
4.59	AttenGpKa training set	0	-1	CC1C(=O)CCC1=O	CC1C(=O)[CH-]CC1=O,C[C-]1C(=O)CCC1=O	mol26776	CC1C(=O)CCC1=O
5.83	AttenGpKa training set	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
10.3	AttenGpKa training set	0	-1	O=C1CCCCC1=O	O=C1[CH-]CCCC1=O	mol9549	O=C1CCCCC1=O
5.266666667	AttenGpKa training set	0	-1	O=C1CCCC(=O)C1	O=C1[CH-]C(=O)CCC1,O=C1[CH-]CCC(=O)C1	mol2726	O=C1CCCC(=O)C1
10.205	AttenGpKa training set	0	-1	CC(=O)C(C)C(C)=O	[CH2-]C(=O)C(C)C(C)=O,CC(=O)[C-](C)C(C)=O	mol9576	CC(=O)C(C)C(C)=O
2.76	AttenGpKa training set	1	0	CC(=O)c1cccc[nH+]1	CC(=O)c1ccccn1	mol6351	CC(=O)c1ccccn1
11.96	AttenGpKa training set	0	-1	O=C(CCl)CCl	O=C([CH-]Cl)CCl	mol15857	O=C(CCl)CCl
3.4	AttenGpKa training set	0	-1	C[C@@H]1C(=O)CC(=O)C1=O	C[C@@H]1C(=O)[CH-]C(=O)C1=O,C[C-]1C(=O)CC(=O)C1=O	mol26788	CC1C(=O)CC(=O)C1=O
4.7	AttenGpKa training set	0	-1	CCC1C(=O)CCC1=O	CC[C-]1C(=O)CCC1=O,CCC1C(=O)[CH-]CC1=O	mol26789	CCC1C(=O)CCC1=O
6.35	AttenGpKa training set	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
7.82	AttenGpKa training set	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
6.0	AttenGpKa training set	0	-1	CC1C(=O)CCCC1=O	CC1C(=O)[CH-]CCC1=O,C[C-]1C(=O)CCCC1=O	mol2733	CC1C(=O)CCCC1=O
9.55	AttenGpKa training set	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
4.25	AttenGpKa training set	0	-1	O=C1CSCC(=O)C1	O=C1[CH-]C(=O)CSC1,O=C1[CH-]SCC(=O)C1	mol12342	O=C1CSCC(=O)C1
14.91	AttenGpKa training set	0	-1	CC(=O)CBr	CC(=O)[CH-]Br,[CH2-]C(=O)CBr	mol9027	CC(=O)CBr
13.6	AttenGpKa training set	-1	-2	CC(=O)[CH-]S(=O)(=O)O,CC(=O)CS(=O)(=O)[O-],[CH2-]C(=O)CS(=O)(=O)O	CC(=O)[CH-]S(=O)(=O)[O-],[CH2-]C(=O)CS(=O)(=O)[O-],[CH2-]C(=O)[CH-]S(=O)(=O)O	mol26802	CC(=O)CS(=O)(=O)O
3.5	AttenGpKa training set	0	-1	CC[C@H]1C(=O)CC(=O)C1=O	CC[C@H]1C(=O)[CH-]C(=O)C1=O,CC[C-]1C(=O)CC(=O)C1=O	mol26809	CCC1C(=O)CC(=O)C1=O
5.1	AttenGpKa training set	0	-1	CC(C)C1C(=O)CCC1=O	CC(C)[C-]1C(=O)CCC1=O,CC(C)C1C(=O)[CH-]CC1=O	mol26810	CC(C)C1C(=O)CCC1=O
9.8	AttenGpKa training set	0	-1	C/C(O)=C1\CCCCC1=O	C/C(O)=C1\CCC[CH-]C1=O,[CH2-]/C(O)=C1\CCCCC1=O,C/C([O-])=C1\CCCCC1=O	mol26811	C/C(O)=C1\CCCCC1=O
9.89	AttenGpKa training set	0	-1	CC(=O)[C@H]1CCCCC1=O	[CH2-]C(=O)[C@H]1CCCCC1=O,CC(=O)[C@H]1CCC[CH-]C1=O,CC(=O)[C-]1CCCCC1=O	mol10450	CC(=O)C1CCCCC1=O
10.52	AttenGpKa training set	0	-1	COC(=O)[C@H]1CCCC1=O	COC(=O)[C@H]1CC[CH-]C1=O,COC(=O)[C-]1CCCC1=O	mol26812	COC(=O)C1CCCC1=O
3.26	AttenGpKa training set	0	-1	O=C1CC(=O)C[S+]([O-])C1	O=C1[CH-]C(=O)C[S+]([O-])C1,O=C1[CH-][S+]([O-])CC(=O)C1,O=C1[CH-]C(=O)C[S+](O)[CH-]1,O=C1[CH-][S+](O)[CH-]C(=O)C1	mol13579	O=C1CC(=O)C[S+]([O-])C1
7.12	AttenGpKa training set	0	-1	O=C1CC(=O)c2ccccc21	O=C1[CH-]C(=O)c2ccccc21	mol10826	O=C1CC(=O)c2ccccc21
9.03	AttenGpKa training set	0	-1	O=C1CCCS(=O)(=O)C1	O=C1[CH-]S(=O)(=O)CCC1,O=C1[CH-]CCS(=O)(=O)C1	mol26817	O=C1CCCS(=O)(=O)C1
11.19	AttenGpKa training set	1	0	CC/[NH+]=C1/C=C(OC)CCC1	CC/N=C1/C=C(OC)CCC1	mol26829	CC/N=C1/C=C(OC)CCC1
6.545	AttenGpKa training set	0	-1	CC(=O)CC(=O)C(F)(F)F	[CH2-]C(=O)CC(=O)C(F)(F)F,CC(=O)[CH-]C(=O)C(F)(F)F	mol9361	CC(=O)CC(=O)C(F)(F)F
3.5	AttenGpKa training set	0	-1	CC(C)[C@@H]1C(=O)CC(=O)C1=O	CC(C)[C-]1C(=O)CC(=O)C1=O,CC(C)[C@@H]1C(=O)[CH-]C(=O)C1=O	mol26833	CC(C)C1C(=O)CC(=O)C1=O
4.25	AttenGpKa training set	0	-1	CC(=O)NC1=C(O)CCC1=O	CC(=O)NC1=C(O)C[CH-]C1=O,CC(=O)NC1=C([O-])CCC1=O,CC(=O)NC1=C(O)[CH-]CC1=O,CC(=O)[N-]C1=C(O)CCC1=O	mol26835	CC(=O)NC1=C(O)CCC1=O
4.25	AttenGpKa training set	0	-1	CC(=O)NC1C(=O)CCC1=O	CC(=O)NC1C(=O)[CH-]CC1=O,CC(=O)[N-]C1C(=O)CCC1=O,CC(=O)N[C-]1C(=O)CCC1=O	mol26836	CC(=O)NC1C(=O)CCC1=O
9.82	AttenGpKa training set	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
6.15	AttenGpKa training set	0	-1	CC1C(=O)c2ccccc2C1=O	C[C-]1C(=O)c2ccccc2C1=O	mol11178	CC1C(=O)c2ccccc2C1=O
2.76	AttenGpKa training set	0	-1	O=C1CC(=O)CS(=O)(=O)C1	O=C1[CH-]S(=O)(=O)CC(=O)C1,O=C1[CH-]C(=O)CS(=O)(=O)C1	mol12904	O=C1CC(=O)CS(=O)(=O)C1
8.585	AttenGpKa training set	0	-1	CC(=O)CC(=O)c1ccccc1	[CH2-]C(=O)CC(=O)c1ccccc1,CC(=O)[CH-]C(=O)c1ccccc1	mol11198	CC(=O)CC(=O)c1ccccc1
7.9	AttenGpKa training set	0	-1	C/C(O)=C/C(=O)c1ccccc1	C/C([O-])=C/C(=O)c1ccccc1,[CH2-]/C(O)=C/C(=O)c1ccccc1	mol26845	C/C(O)=C/C(=O)c1ccccc1
10.04	AttenGpKa training set	0	-1	NC(=O)CC(=O)c1ccccc1	[NH-]C(=O)CC(=O)c1ccccc1,NC(=O)[CH-]C(=O)c1ccccc1	mol26849	NC(=O)CC(=O)c1ccccc1
8.23	AttenGpKa training set	0	-1	NC(=O)CC(=O)c1ccccn1	[NH-]C(=O)CC(=O)c1ccccn1,NC(=O)[CH-]C(=O)c1ccccn1	mol12593	NC(=O)CC(=O)c1ccccn1
8.61	AttenGpKa training set	0	-1	NC(=O)CC(=O)c1cccnc1	[NH-]C(=O)CC(=O)c1cccnc1,NC(=O)[CH-]C(=O)c1cccnc1	mol12589	NC(=O)CC(=O)c1cccnc1
7.91	AttenGpKa training set	0	-1	NC(=O)CC(=O)c1ccncc1	[NH-]C(=O)CC(=O)c1ccncc1,NC(=O)[CH-]C(=O)c1ccncc1	mol12591	NC(=O)CC(=O)c1ccncc1
4.97	AttenGpKa training set	0	-1	O=C(C[N+](=O)[O-])c1ccccc1	O=C([CH-][N+](=O)[O-])c1ccccc1	mol12700	O=C(C[N+](=O)[O-])c1ccccc1
11.28	AttenGpKa training set	1	0	COC1=C/C(=[NH+]/C(C)C)CCC1	COC1=C/C(=N/C(C)C)CCC1	mol26857	COC1=C/C(=N/C(C)C)CCC1
14.45	AttenGpKa training set	0	-1	CC(=O)NCC(=O)c1ccccc1	CC(=O)N[CH-]C(=O)c1ccccc1,CC(=O)[N-]CC(=O)c1ccccc1	mol26870	CC(=O)NCC(=O)c1ccccc1
7.0	AttenGpKa training set	0	-1	CC(=O)C(Br)C(C)=O	[CH2-]C(=O)C(Br)C(C)=O,CC(=O)[C-](Br)C(C)=O	mol26871	CC(=O)C(Br)C(C)=O
4.7	AttenGpKa training set	0	-1	CC(=O)C(C(C)=O)S(C)(=O)=O	CC(=O)[C-](C(C)=O)S(C)(=O)=O,[CH2-]C(=O)C(C(C)=O)S(C)(=O)=O	mol26872	CC(=O)C(C(C)=O)S(C)(=O)=O
10.28	AttenGpKa training set	0	-1	COC(=O)CC(=O)c1ccccc1	COC(=O)[CH-]C(=O)c1ccccc1	mol26873	COC(=O)CC(=O)c1ccccc1
8.24	AttenGpKa training set	0	-1	COC(=O)CC(=O)c1ccncc1	COC(=O)[CH-]C(=O)c1ccncc1	mol13957	COC(=O)CC(=O)c1ccncc1
8.4	AttenGpKa training set	0	-1	COC(=O)CC(=O)c1ccccn1	COC(=O)[CH-]C(=O)c1ccccn1	mol26876	COC(=O)CC(=O)c1ccccn1
8.98	AttenGpKa training set	0	-1	COC(=O)CC(=O)c1cccnc1	COC(=O)[CH-]C(=O)c1cccnc1	mol13960	COC(=O)CC(=O)c1cccnc1
6.51	AttenGpKa training set	1	0	C[n+]1cccc(C(=O)CC(N)=O)c1	[CH2-][n+]1cccc(C(=O)CC(N)=O)c1,C[n+]1cccc(C(=O)CC([NH-])=O)c1,C[n+]1cccc(C(=O)[CH-]C(N)=O)c1	mol26878	C[n+]1cccc(C(=O)CC(N)=O)c1
5.99	AttenGpKa training set	2	1	C[n+]1ccc(C(=O)CC(N)=[OH+])cc1,C[n+]1ccc(C(=[OH+])CC(N)=O)cc1	C[n+]1ccc(C(=O)CC(N)=O)cc1	mol26879	C[n+]1ccc(C(=O)CC(N)=O)cc1
11.3	AttenGpKa training set	0	-1	C[C@H]1CCC(=O)[C@@H]2C(=O)CCC[C@@H]21	C[C@H]1CCC(=O)[C@@H]2C(=O)[CH-]CC[C@@H]21,C[C@H]1CCC(=O)[C-]2C(=O)CCC[C@@H]21,C[C@H]1C[CH-]C(=O)[C@@H]2C(=O)CCC[C@@H]21	mol26882	CC1CCC(=O)C2C(=O)CCCC12
11.24	AttenGpKa training set	1	0	COC1=C/C(=[NH+]/C(C)(C)C)CCC1	COC1=C/C(=N/C(C)(C)C)CCC1	mol26885	COC1=C/C(=N/C(C)(C)C)CCC1
2.88	AttenGpKa training set	0	-1	CC(=O)C1C(=O)c2ccccc2C1=O	[CH2-]C(=O)C1C(=O)c2ccccc2C1=O,CC(=O)[C-]1C(=O)c2ccccc2C1=O	mol11487	CC(=O)C1C(=O)c2ccccc2C1=O
7.75	AttenGpKa training set	0	-1	CN(C)C(=O)CC(=O)c1ccncc1	CN(C)C(=O)[CH-]C(=O)c1ccncc1	mol13235	CN(C)C(=O)CC(=O)c1ccncc1
6.36	AttenGpKa training set	1	0	COC(=O)CC(=O)c1cc[n+](C)cc1	[CH2-][n+]1ccc(C(=O)CC(=O)OC)cc1,COC(=O)[CH-]C(=O)c1cc[n+](C)cc1	mol26902	COC(=O)CC(=O)c1cc[n+](C)cc1
6.78	AttenGpKa training set	1	0	COC(=O)CC(=O)c1ccc[n+](C)c1	[CH2-][n+]1cccc(C(=O)CC(=O)OC)c1,COC(=O)[CH-]C(=O)c1ccc[n+](C)c1	mol26903	COC(=O)CC(=O)c1ccc[n+](C)c1
3.7	AttenGpKa training set	1	0	CC(=O)NC1=C(O)CC(C)(C)CC1=[OH+],CC(=[OH+])NC1=C(O)CC(C)(C)CC1=O	CC(=O)NC1=C(O)CC(C)(C)CC1=O	mol26914	CC(=O)NC1=C(O)CC(C)(C)CC1=O
3.7	AttenGpKa training set	1	0	CC(=O)NC1C(=O)CC(C)(C)CC1=[OH+],CC(=[OH+])NC1C(=O)CC(C)(C)CC1=O	CC(=O)NC1C(=O)CC(C)(C)CC1=O	mol26915	CC(=O)NC1C(=O)CC(C)(C)CC1=O
4.32	AttenGpKa training set	0	-1	O=C1C=C(C2=C(O)CCCC2=O)CCC1	O=C1C=C(C2=C(O)CCCC2=O)[CH-]CC1,O=C1C=C(C2=C(O)CCCC2=O)CC[CH-]1,O=C1C=C(C2=C(O)[CH-]CCC2=O)CCC1,O=C1C=C(C2=C(O)CC[CH-]C2=O)CCC1,O=C1C=C(C2=C([O-])CCCC2=O)CCC1	mol26925	O=C1C=C(C2=C(O)CCCC2=O)CCC1
5.91	AttenGpKa training set	2	1	CN(C)C(=O)CC(=[OH+])c1cc[n+](C)cc1,CN(C)C(=[OH+])CC(=O)c1cc[n+](C)cc1	CN(C)C(=O)CC(=O)c1cc[n+](C)cc1	mol26929	CN(C)C(=O)CC(=O)c1cc[n+](C)cc1
4.825	AttenGpKa training set	0	-1	O=C(CC(=O)C(F)(F)F)C(F)(F)F	O=C([CH-]C(=O)C(F)(F)F)C(F)(F)F	mol26931	O=C(CC(=O)C(F)(F)F)C(F)(F)F
4.35	AttenGpKa training set	0	-1	O=C1CCC(O)=C1NC(=O)C(F)(F)F	O=C1C[CH-]C(O)=C1NC(=O)C(F)(F)F,O=C1CCC([O-])=C1NC(=O)C(F)(F)F,O=C1[CH-]CC(O)=C1NC(=O)C(F)(F)F,O=C1CCC(O)=C1[N-]C(=O)C(F)(F)F	mol26933	O=C1CCC(O)=C1NC(=O)C(F)(F)F
4.35	AttenGpKa training set	0	-1	O=C1CCC(=O)C1NC(=O)C(F)(F)F	O=C1[CH-]CC(=O)C1NC(=O)C(F)(F)F,O=C1CCC(=O)[C-]1NC(=O)C(F)(F)F,O=C1CCC(=O)C1[N-]C(=O)C(F)(F)F	mol26934	O=C1CCC(=O)C1NC(=O)C(F)(F)F
6.553333333	AttenGpKa training set	0	-1	O=C(CC(=O)C(F)(F)F)c1ccccc1	O=C([CH-]C(=O)C(F)(F)F)c1ccccc1	mol11286	O=C(CC(=O)C(F)(F)F)c1ccccc1
5.1	AttenGpKa training set	0	-1	O=C(NC1C(=O)CCC1=O)c1ccccc1	O=C(NC1C(=O)[CH-]CC1=O)c1ccccc1,O=C(N[C-]1C(=O)CCC1=O)c1ccccc1,O=C([N-]C1C(=O)CCC1=O)c1ccccc1	mol26954	O=C(NC1C(=O)CCC1=O)c1ccccc1
5.1	AttenGpKa training set	0	-1	O=C1CCC(O)=C1NC(=O)c1ccccc1	O=C1CCC([O-])=C1NC(=O)c1ccccc1,O=C1CCC(O)=C1[N-]C(=O)c1ccccc1,O=C1C[CH-]C(O)=C1NC(=O)c1ccccc1,O=C1[CH-]CC(O)=C1NC(=O)c1ccccc1	mol26955	O=C1CCC(O)=C1NC(=O)c1ccccc1
13.725	AttenGpKa training set	-2	-3	O=C(CS(=O)(=O)[O-])CS(=O)(=O)[O-],O=C([CH-]S(=O)(=O)O)[CH-]S(=O)(=O)O,O=C([CH-]S(=O)(=O)[O-])CS(=O)(=O)O,O=C([CH-]S(=O)(=O)O)CS(=O)(=O)[O-]	O=C([CH-]S(=O)(=O)[O-])[CH-]S(=O)(=O)O,O=C([CH-]S(=O)(=O)[O-])CS(=O)(=O)[O-]	mol26956	O=C(CS(=O)(=O)O)CS(=O)(=O)O
3.1	AttenGpKa training set	0	-1	CC1(C)CC(=O)C(Br)C(=O)C1	CC1(C)[CH-]C(=O)C(Br)C(=O)C1,CC1(C)CC(=O)[C-](Br)C(=O)C1	mol14104	CC1(C)CC(=O)C(Br)C(=O)C1
6.315	AttenGpKa training set	0	-1	O=C(CC(=O)C(F)(F)F)c1cccs1	O=C([CH-]C(=O)C(F)(F)F)c1cccs1	mol10731	O=C(CC(=O)C(F)(F)F)c1cccs1
4.1	AttenGpKa training set	0	-1	O=C1c2ccccc2C(=O)C1c1ccccc1	O=C1c2ccccc2C(=O)[C-]1c1ccccc1	mol12012	O=C1c2ccccc2C(=O)C1c1ccccc1
9.375	AttenGpKa training set	0	-1	O=C(CC(=O)c1ccccc1)c1ccccc1	O=C([CH-]C(=O)c1ccccc1)c1ccccc1	mol12013	O=C(CC(=O)c1ccccc1)c1ccccc1
11.08	AttenGpKa training set	1	0	COC1=C/C(=[NH+]/CCc2ccccc2)CCC1	COC1=C/C(=N/CCc2ccccc2)CCC1	mol26984	COC1=C/C(=N/CCc2ccccc2)CCC1
5.04	AttenGpKa training set	0	-1	O=C(c1ccccc1)[C@@H](c1ccccc1)[N+](=O)[O-]	O=C(c1ccccc1)[C-](c1ccccc1)[N+](=O)[O-]	mol27003	O=C(c1ccccc1)C(c1ccccc1)[N+](=O)[O-]
6.94	AttenGpKa training set	0	-1	COc1ccc(C(=O)CC(=O)C(F)(F)F)cc1	COc1ccc(C(=O)[CH-]C(=O)C(F)(F)F)cc1	mol27020	COc1ccc(C(=O)CC(=O)C(F)(F)F)cc1
4.2	AttenGpKa training set	1	0	[OH+]=C(/C=C1\C=CNc2ccccc21)c1ccccc1,O=C(/C=C1\C=C[NH2+]c2ccccc21)c1ccccc1	O=C(/C=C1\C=CNc2ccccc21)c1ccccc1	mol27028	O=C(/C=C1\C=CNc2ccccc21)c1ccccc1
10.07	AttenGpKa training set	1	0	[OH+]=C(/C=C1\C=CNc2ccccc21)c1ccccc1,O=C(/C=C1\C=C[NH2+]c2ccccc21)c1ccccc1	O=C(/C=C1\C=CNc2ccccc21)c1ccccc1	mol27028	O=C(/C=C1\C=CNc2ccccc21)c1ccccc1
3.38	AttenGpKa training set	0	-1	CC1(C)CC(=O)C(NC(=O)C(F)(F)F)C(=O)C1	CC1(C)CC(=O)C([N-]C(=O)C(F)(F)F)C(=O)C1,CC1(C)[CH-]C(=O)C(NC(=O)C(F)(F)F)C(=O)C1,CC1(C)CC(=O)[C-](NC(=O)C(F)(F)F)C(=O)C1	mol27031	CC1(C)CC(=O)C(NC(=O)C(F)(F)F)C(=O)C1
3.38	AttenGpKa training set	0	-1	CC1(C)CC(=O)C(NC(=O)C(F)(F)F)=C(O)C1	CC1(C)CC(=O)C(NC(=O)C(F)(F)F)=C([O-])C1,CC1(C)[CH-]C(=O)C(NC(=O)C(F)(F)F)=C(O)C1,CC1(C)CC(=O)C([N-]C(=O)C(F)(F)F)=C(O)C1,CC1(C)[CH-]C(O)=C(NC(=O)C(F)(F)F)C(=O)C1	mol27032	CC1(C)CC(=O)C(NC(=O)C(F)(F)F)=C(O)C1
9.5	AttenGpKa training set	0	-1	CC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C@@H]2C(=O)c1ccccc1	CC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C-]2C(=O)c1ccccc1	mol27036	CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2C(=O)c1ccccc1
4.5	AttenGpKa training set	0	-1	CC1(C)CC(=O)C(NC(=O)c2ccccc2)=C(O)C1	CC1(C)[CH-]C(=O)C(NC(=O)c2ccccc2)=C(O)C1,CC1(C)CC(=O)C(NC(=O)c2ccccc2)=C([O-])C1,CC1(C)[CH-]C(O)=C(NC(=O)c2ccccc2)C(=O)C1,CC1(C)CC(=O)C([N-]C(=O)c2ccccc2)=C(O)C1	mol27047	CC1(C)CC(=O)C(NC(=O)c2ccccc2)=C(O)C1
4.5	AttenGpKa training set	0	-1	CC1(C)CC(=O)C(NC(=O)c2ccccc2)C(=O)C1	CC1(C)CC(=O)[C-](NC(=O)c2ccccc2)C(=O)C1,CC1(C)[CH-]C(=O)C(NC(=O)c2ccccc2)C(=O)C1,CC1(C)CC(=O)C([N-]C(=O)c2ccccc2)C(=O)C1	mol27048	CC1(C)CC(=O)C(NC(=O)c2ccccc2)C(=O)C1
5.38	AttenGpKa training set	0	-1	O=C(CC(=O)C(F)(F)F)c1ccc([N+](=O)[O-])cc1	O=C([CH-]C(=O)C(F)(F)F)c1ccc([N+](=O)[O-])cc1	mol27054	O=C(CC(=O)C(F)(F)F)c1ccc([N+](=O)[O-])cc1
3.45	AttenGpKa training set	1	0	CC(C)(C)/[NH+]=C1/C=C(C2=C(O)CCCC2=O)CCC1,CC(C)(C)/N=C1/C=C(C2=C(O)CCCC2=[OH+])CCC1	CC(C)(C)/N=C1/C=C(C2=C(O)CCCC2=O)CCC1,CC(C)(C)/[NH+]=C1/C=C(C2=C([O-])CCCC2=O)CCC1	mol27055	CC(C)(C)/N=C1/C=C(C2=C(O)CCCC2=O)CCC1
11.55	AttenGpKa training set	0	-1	CC(C)(C)/N=C1/C=C(C2=C(O)CCCC2=O)CCC1,CC(C)(C)/[NH+]=C1/C=C(C2=C([O-])CCCC2=O)CCC1	CC(C)(C)/N=C1/C=C(C2=C([O-])CCCC2=O)CCC1,CC(C)(C)/N=C1/C=C(C2=C(O)CC[CH-]C2=O)CCC1,CC(C)(C)/N=C1/C=C(C2=C(O)[CH-]CCC2=O)CCC1	mol27055	CC(C)(C)/N=C1/C=C(C2=C(O)CCCC2=O)CCC1
3.5	AttenGpKa training set	1	0	CN1/C(=C/C(=[OH+])c2ccccc2)C=Cc2ccccc21,C[NH+]1/C(=C/C(=O)c2ccccc2)C=Cc2ccccc21	CN1/C(=C/C(=O)c2ccccc2)C=Cc2ccccc21	mol27056	CN1/C(=C/C(=O)c2ccccc2)C=Cc2ccccc21
4.2	AttenGpKa training set	1	0	CN1C=C/C(=C\C(=[OH+])c2ccccc2)c2ccccc21,C[NH+]1C=C/C(=C\C(=O)c2ccccc2)c2ccccc21	CN1C=C/C(=C\C(=O)c2ccccc2)c2ccccc21	mol27058	CN1C=C/C(=C\C(=O)c2ccccc2)c2ccccc21
4.2	AttenGpKa training set	0	-1	O=C1CCC(=O)C1Cc1ccc(Br)cc1	O=C1CCC(=O)[C-]1Cc1ccc(Br)cc1,O=C1[CH-]CC(=O)C1Cc1ccc(Br)cc1	mol27065	O=C1CCC(=O)C1Cc1ccc(Br)cc1
3.96	AttenGpKa training set	0	-1	O=C1CC(=O)[C@H](Cc2ccc(Br)cc2)C1	O=C1[CH-][C@@H](Cc2ccc(Br)cc2)C(=O)C1,O=C1[CH-]C(=O)[C@H](Cc2ccc(Br)cc2)C1,O=C1CC(=O)[C-](Cc2ccc(Br)cc2)C1	mol27066	O=C1CC(=O)C(Cc2ccc(Br)cc2)C1
4.24	AttenGpKa training set	0	-1	C[C@@H]1C(=O)C[C@@H](Cc2ccc(Br)cc2)C1=O	C[C@@H]1C(=O)C[C-](Cc2ccc(Br)cc2)C1=O,C[C@@H]1C(=O)[CH-][C@@H](Cc2ccc(Br)cc2)C1=O,C[C-]1C(=O)C[C@@H](Cc2ccc(Br)cc2)C1=O	mol27074	CC1C(=O)CC(Cc2ccc(Br)cc2)C1=O
-1.1	AttenGpKa training set	1	0	CNC=[OH+]	CNC=O	mol27138	CNC=O
18.5	AttenGpKa training set	0	-1	CNC=O	C[N-]C=O	mol27138	CNC=O
-0.05	AttenGpKa training set	1	0	CC(N)=[OH+]	CC(N)=O	mol3069	CC(N)=O
15.1	AttenGpKa training set	0	-1	CC(N)=O	CC([NH-])=O	mol3069	CC(N)=O
-1.13	AttenGpKa training set	1	0	CN(C)C=[OH+]	CN(C)C=O	mol8710	CN(C)C=O
19.4	AttenGpKa training set	0	-1	CNC(C)=O	C[N-]C(C)=O	mol3082	CNC(C)=O
-0.49	AttenGpKa training set	1	0	CNC(C)=[OH+]	CNC(C)=O	mol3082	CNC(C)=O
-0.86	AttenGpKa training set	1	0	CCC(N)=[OH+]	CCC(N)=O	mol3127	CCC(N)=O
13.4	AttenGpKa training set	0	-1	CC(N)=S	CC([NH-])=S	mol3083	CC(N)=S
-2.135	AttenGpKa training set	1	0	CC(N)=[SH+]	CC(N)=S	mol3083	CC(N)=S
13.45	AttenGpKa training set	0	-1	N#CCC(N)=O	N#C[CH-]C(N)=O,N#CCC([NH-])=O	mol27141	N#CCC(N)=O
-0.3655	AttenGpKa training set	1	0	[OH+]=C1CCCN1	O=C1CCCN1	mol9206	O=C1CCCN1
-0.28	AttenGpKa training set	1	0	CC(=[OH+])N(C)C	CC(=O)N(C)C	mol3074	CC(=O)N(C)C
-0.7	AttenGpKa training set	1	0	CCC(=[OH+])NC	CCC(=O)NC	mol27142	CCC(=O)NC
-1.11	AttenGpKa training set	1	0	CC(C)C(N)=[OH+]	CC(C)C(N)=O	mol3174	CC(C)C(N)=O
4.4	AttenGpKa training set	1	0	O=C1C=CC(=[OH+])N1	O=C1C=CC(=O)N1	mol27145	O=C1C=CC(=O)N1
9.88	AttenGpKa training set	0	-1	O=C1CCC(=O)N1	O=C1CCC(=O)[N-]1	mol9155	O=C1CCC(=O)N1
0.1065	AttenGpKa training set	1	0	[OH+]=C1CCCCN1	O=C1CCCCN1	mol27147	O=C1CCCCN1
12.05	AttenGpKa training set	0	-1	CC(=O)NC(C)=O	CC(=O)[N-]C(C)=O	mol27149	CC(=O)NC(C)=O
-0.56	AttenGpKa training set	1	0	CCC(=[OH+])N(C)C	CCC(=O)N(C)C	mol27150	CCC(=O)N(C)C
-1.49	AttenGpKa training set	1	0	CC(C)(C)C(N)=[OH+]	CC(C)(C)C(N)=O	mol3175	CC(C)(C)C(N)=O
-1.14	AttenGpKa training set	1	0	CNC(=[OH+])C(C)C	CNC(=O)C(C)C	mol27153	CNC(=O)C(C)C
-2.25	AttenGpKa training set	1	0	CC(=[SH+])N(C)C	CC(=S)N(C)C	mol8717	CC(=S)N(C)C
5.18	AttenGpKa training set	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-]
-1.76	AttenGpKa training set	1	0	NC(=[OH+])c1ccco1	NC(=O)c1ccco1	mol5675	NC(=O)c1ccco1
10.36	AttenGpKa training set	0	-1	NC(=O)C(F)(F)F	[NH-]C(=O)C(F)(F)F	mol21063	NC(=O)C(F)(F)F
11.43	AttenGpKa training set	0	-1	O=C1CCCC(=O)N1	O=C1CCCC(=O)[N-]1	mol12401	O=C1CCCC(=O)N1
-0.2665	AttenGpKa training set	1	0	[OH+]=C1CCCCCN1	O=C1CCCCCN1	mol27155	O=C1CCCCCN1
12.23	AttenGpKa training set	0	-1	CN1C(=O)CNC1=O	CN1C(=O)C[N-]C1=O	mol9186	CN1C(=O)CNC1=O
5.8	AttenGpKa training set	1	0	Cn1c(=O)[nH][nH]c1=[OH+]	Cn1c(=O)[nH][nH]c1=O	mol27157	Cn1c(=O)[nH][nH]c1=O
5.3	AttenGpKa training set	0	-1	Cn1[nH]c(=O)[nH]c1=O	Cn1[n-]c(=O)[nH]c1=O,Cn1[nH]c(=O)[n-]c1=O	mol27158	Cn1[nH]c(=O)[nH]c1=O
-1.59	AttenGpKa training set	1	0	CNC(=[OH+])C(C)(C)C	CNC(=O)C(C)(C)C	mol27161	CNC(=O)C(C)(C)C
-2.26	AttenGpKa training set	1	0	CCC(=[SH+])N(C)C	CCC(=S)N(C)C	mol8720	CCC(=S)N(C)C
7.2	AttenGpKa training set	1	0	CONC(=O)[C@H](C)[NH3+],CONC(=[OH+])[C@H](C)N	CONC(=O)[C@H](C)N	mol27165	CONC(=O)C(C)N
9.51	AttenGpKa training set	0	-1	CONC(=O)[C@H](C)N	CO[N-]C(=O)[C@H](C)N	mol27165	CONC(=O)C(C)N
13.82	AttenGpKa training set	0	-1	NC(=O)c1ccccc1	[NH-]C(=O)c1ccccc1	mol3439	NC(=O)c1ccccc1
-1.863333333	AttenGpKa training set	1	0	NC(=[OH+])c1ccccc1	NC(=O)c1ccccc1	mol3439	NC(=O)c1ccccc1
5.0	AttenGpKa training set	1	0	NC(=[OH+])c1ccccc1	NC(=O)c1ccccc1	mol3439	NC(=O)c1ccccc1
5.89	AttenGpKa training set	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-]
-1.88	AttenGpKa training set	1	0	NC(=[OH+])c1cccs1	NC(=O)c1cccs1	mol27168	NC(=O)c1cccs1
-0.0785	AttenGpKa training set	1	0	[OH+]=C1CCCCCCN1	O=C1CCCCCCN1	mol27169	O=C1CCCCCCN1
6.0	AttenGpKa training set	0	-1	CC1(C)C(=O)NNC1=O	CC1(C)C(=O)[N-]NC1=O	mol27171	CC1(C)C(=O)NNC1=O
9.19	AttenGpKa training set	0	-1	CC1(C)NC(=O)NC1=O	CC1(C)[N-]C(=O)NC1=O,CC1(C)NC(=O)[N-]C1=O	mol13607	CC1(C)NC(=O)NC1=O
5.3	AttenGpKa training set	0	-1	Cn1[nH]c(=O)n(C)c1=O	Cn1[n-]c(=O)n(C)c1=O	mol27172	Cn1[nH]c(=O)n(C)c1=O
7.5	AttenGpKa training set	0	-1	Cn1c(=O)[nH]c(=O)n1C	Cn1c(=O)[n-]c(=O)n1C	mol27173	Cn1c(=O)[nH]c(=O)n1C
-2.18	AttenGpKa training set	1	0	[SH+]=C1CCCCCN1	S=C1CCCCCN1	mol27174	S=C1CCCCCN1
-2.48	AttenGpKa training set	1	0	CC(C)C(=[SH+])N(C)C	CC(C)C(=S)N(C)C	mol27177	CC(C)C(=S)N(C)C
-1.65	AttenGpKa training set	1	0	Cc1ccc(C(N)=[OH+])cc1	Cc1ccc(C(N)=O)cc1	mol5584	Cc1ccc(C(N)=O)cc1
-2.95	AttenGpKa training set	1	0	Cc1ccccc1C(N)=[OH+]	Cc1ccccc1C(N)=O	mol27180	Cc1ccccc1C(N)=O
-1.97	AttenGpKa training set	1	0	Cc1cccc(C(N)=[OH+])c1	Cc1cccc(C(N)=O)c1	mol5583	Cc1cccc(C(N)=O)c1
-2.0	AttenGpKa training set	1	0	CNC(=[OH+])c1ccccc1	CNC(=O)c1ccccc1	mol5582	CNC(=O)c1ccccc1
0.17	AttenGpKa training set	1	0	CC(=[OH+])Nc1ccccc1	CC(=O)Nc1ccccc1	mol3310	CC(=O)Nc1ccccc1
13.8	AttenGpKa training set	0	-1	CC(=O)Nc1ccccc1	CC(=O)[N-]c1ccccc1	mol3310	CC(=O)Nc1ccccc1
-3.2	AttenGpKa training set	1	0	NC(=[SH+])c1ccccc1	NC(=S)c1ccccc1	mol10173	NC(=S)c1ccccc1
12.8	AttenGpKa training set	0	-1	NC(=S)c1ccccc1	[NH-]C(=S)c1ccccc1	mol10173	NC(=S)c1ccccc1
3.5	AttenGpKa training set	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-]
-1.65	AttenGpKa training set	1	0	NC(=[OH+])c1ccc(F)cc1	NC(=O)c1ccc(F)cc1	mol5580	NC(=O)c1ccc(F)cc1
9.5	AttenGpKa training set	0	-1	CC[C@]1(C)CC(=O)NC1=O	CC[C@]1(C)CC(=O)[N-]C1=O	mol13040	CCC1(C)CC(=O)NC1=O
2.93	AttenGpKa training set	0	-1	N#CNC(=O)c1ccccc1	N#C[N-]C(=O)c1ccccc1	mol27187	N#CNC(=O)c1ccccc1
9.386666667	AttenGpKa training set	0	-1	O=C1NC(=O)c2ccccc21	O=C1[N-]C(=O)c2ccccc21	mol14011	O=C1NC(=O)c2ccccc21
-0.5	AttenGpKa training set	1	0	CC(=[OH+])N(C)c1ccccc1	CC(=O)N(C)c1ccccc1	mol3311	CC(=O)N(C)c1ccccc1
-1.65	AttenGpKa training set	1	0	Cc1cccc(C)c1C(N)=[OH+]	Cc1cccc(C)c1C(N)=O	mol27196	Cc1cccc(C)c1C(N)=O
-3.34	AttenGpKa training set	1	0	CC(=[SH+])Nc1ccccc1	CC(=S)Nc1ccccc1	mol13031	CC(=S)Nc1ccccc1
11.6	AttenGpKa training set	0	-1	CC(=S)Nc1ccccc1	CC(=S)[N-]c1ccccc1	mol13031	CC(=S)Nc1ccccc1
-2.61	AttenGpKa training set	1	0	CNC(=[SH+])c1ccccc1	CNC(=S)c1ccccc1	mol13030	CNC(=S)c1ccccc1
-1.43	AttenGpKa training set	1	0	COc1ccc(C(N)=[OH+])cc1	COc1ccc(C(N)=O)cc1	mol3440	COc1ccc(C(N)=O)cc1
13.05	AttenGpKa training set	-1	-2	O=C(NC[O-])c1ccccc1,O=C([N-]CO)c1ccccc1	O=C([N-]C[O-])c1ccccc1	mol14209	O=C(NCO)c1ccccc1
-2.45	AttenGpKa training set	1	0	COc1cccc(C(N)=[OH+])c1	COc1cccc(C(N)=O)c1	mol5581	COc1cccc(C(N)=O)c1
-2.17	AttenGpKa training set	1	0	NC(=[OH+])c1ccc(Cl)cc1	NC(=O)c1ccc(Cl)cc1	mol5578	NC(=O)c1ccc(Cl)cc1
2.1	AttenGpKa training set	1	0	CC(=O)NC(=[OH+])C(F)(F)F,CC(=[OH+])NC(=O)C(F)(F)F	CC(=O)NC(=O)C(F)(F)F	mol27199	CC(=O)NC(=O)C(F)(F)F
3.4	AttenGpKa training set	0	-1	Cc1ccc(C(=O)NC#N)cc1	Cc1ccc(C(=O)[N-]C#N)cc1	mol27200	Cc1ccc(C(=O)NC#N)cc1
10.29	AttenGpKa training set	0	-1	Cc1ccc2c(c1)C(=O)C(=O)N2	Cc1ccc2c(c1)C(=O)C(=O)[N-]2	mol2919	Cc1ccc2c(c1)C(=O)C(=O)N2
10.49	AttenGpKa training set	0	-1	Cc1cccc2c1C(=O)NC2=O	Cc1cccc2c1C(=O)[N-]C2=O	mol12813	Cc1cccc2c1C(=O)NC2=O
10.81	AttenGpKa training set	0	-1	Nc1cccc2c1C(=O)NC2=O	Nc1cccc2c1C(=O)[N-]C2=O,[NH-]c1cccc2c1C(=O)NC2=O	mol27203	Nc1cccc2c1C(=O)NC2=O
10.15	AttenGpKa training set	0	-1	CC(=O)NC(=O)c1ccccc1	CC(=O)[N-]C(=O)c1ccccc1	mol27205	CC(=O)NC(=O)c1ccccc1
-2.08	AttenGpKa training set	1	0	CC(=O)c1ccc(C(N)=[OH+])cc1,CC(=[OH+])c1ccc(C(N)=O)cc1	CC(=O)c1ccc(C(N)=O)cc1	mol27206	CC(=O)c1ccc(C(N)=O)cc1
-1.47	AttenGpKa training set	1	0	Cc1cc(C)c(C(N)=[OH+])c(C)c1	Cc1cc(C)c(C(N)=O)c(C)c1	mol27207	Cc1cc(C)c(C(N)=O)c(C)c1
13.05	AttenGpKa training set	-1	-2	Cc1cccc(C(=O)NC[O-])c1,Cc1cccc(C(=O)[N-]CO)c1	Cc1cccc(C(=O)[N-]C[O-])c1	mol27210	Cc1cccc(C(=O)NCO)c1
13.06	AttenGpKa training set	-1	-2	Cc1ccc(C(=O)NC[O-])cc1,Cc1ccc(C(=O)[N-]CO)cc1	Cc1ccc(C(=O)[N-]C[O-])cc1	mol27211	Cc1ccc(C(=O)NCO)cc1
-2.42	AttenGpKa training set	1	0	""	NC(=O)c1cccc([N+](=O)[O-])c1	mol5585	NC(=O)c1cccc([N+](=O)[O-])c1
-3.276666667	AttenGpKa training set	1	0	""	NC(=O)c1ccc([N+](=O)[O-])cc1	mol3441	NC(=O)c1ccc([N+](=O)[O-])cc1
-2.96	AttenGpKa training set	1	0	COc1ccc(C(N)=[SH+])cc1	COc1ccc(C(N)=S)cc1	mol27212	COc1ccc(C(N)=S)cc1
-1.78	AttenGpKa training set	1	0	Cc1cc(F)cc(C)c1C(N)=[OH+]	Cc1cc(F)cc(C)c1C(N)=O	mol27214	Cc1cc(F)cc(C)c1C(N)=O
-3.67	AttenGpKa training set	1	0	NC(=[SH+])c1ccc(Cl)cc1	NC(=S)c1ccc(Cl)cc1	mol27216	NC(=S)c1ccc(Cl)cc1
-1.91	AttenGpKa training set	1	0	NC(=[OH+])c1cccc2ccccc12	NC(=O)c1cccc2ccccc12	mol27217	NC(=O)c1cccc2ccccc12
-1.84	AttenGpKa training set	1	0	NC(=[OH+])c1ccc2ccccc2c1	NC(=O)c1ccc2ccccc2c1	mol8738	NC(=O)c1ccc2ccccc2c1
8.73	AttenGpKa training set	0	-1	O=C1C[C@H](c2ccccc2)C(=O)N1	O=C1C[C-](c2ccccc2)C(=O)N1,O=C1C[C@H](c2ccccc2)C(=O)[N-]1	mol11326	O=C1CC(c2ccccc2)C(=O)N1
-0.6	AttenGpKa training set	1	0	CCCN(C(C)=[OH+])c1ccccc1	CCCN(C(C)=O)c1ccccc1	mol3312	CCCN(C(C)=O)c1ccccc1
10.3	AttenGpKa training set	0	-1	COC(=O)NC(=O)c1ccccc1	COC(=O)[N-]C(=O)c1ccccc1	mol27222	COC(=O)NC(=O)c1ccccc1
-1.24	AttenGpKa training set	1	0	COc1cc(C)c(C(N)=[OH+])c(C)c1	COc1cc(C)c(C(N)=O)c(C)c1	mol27224	COc1cc(C)c(C(N)=O)c(C)c1
9.455	AttenGpKa training set	0	-1	O=C1NC(=O)c2cc(Cl)ccc21	O=C1[N-]C(=O)c2cc(Cl)ccc21	mol12820	O=C1NC(=O)c2cc(Cl)ccc21
9.37	AttenGpKa training set	0	-1	O=C1NC(=O)c2c(Cl)cccc21	O=C1[N-]C(=O)c2c(Cl)cccc21	mol27225	O=C1NC(=O)c2c(Cl)cccc21
13.06	AttenGpKa training set	-1	-2	COc1ccc(C(=O)NC[O-])cc1,COc1ccc(C(=O)[N-]CO)cc1	COc1ccc(C(=O)[N-]C[O-])cc1	mol27226	COc1ccc(C(=O)NCO)cc1
-4.02	AttenGpKa training set	1	0	NC(=[SH+])c1ccc([N+](=O)[O-])cc1	NC(=S)c1ccc([N+](=O)[O-])cc1	mol12607	NC(=S)c1ccc([N+](=O)[O-])cc1
13.14	AttenGpKa training set	-1	-2	O=C([N-]CO)c1ccccc1Cl,O=C(NC[O-])c1ccccc1Cl	O=C([N-]C[O-])c1ccccc1Cl	mol27227	O=C(NCO)c1ccccc1Cl
13.05	AttenGpKa training set	-1	-2	O=C(NC[O-])c1ccc(Cl)cc1,O=C([N-]CO)c1ccc(Cl)cc1	O=C([N-]C[O-])c1ccc(Cl)cc1	mol27228	O=C(NCO)c1ccc(Cl)cc1
13.02	AttenGpKa training set	-1	-2	O=C([N-]CO)c1cccc(Cl)c1,O=C(NC[O-])c1cccc(Cl)c1	O=C([N-]C[O-])c1cccc(Cl)c1	mol27229	O=C(NCO)c1cccc(Cl)c1
9.54	AttenGpKa training set	0	-1	O=C(Nc1ccccc1)C(F)(F)F	O=C([N-]c1ccccc1)C(F)(F)F	mol27232	O=C(Nc1ccccc1)C(F)(F)F
8.76	AttenGpKa training set	0	-1	C[C@]1(c2ccccc2)CC(=O)NC1=O	C[C@]1(c2ccccc2)CC(=O)[N-]C1=O	mol11566	CC1(c2ccccc2)CC(=O)NC1=O
2.55	AttenGpKa training set	0	-1	N#CNC(=O)c1cccc([N+](=O)[O-])c1	N#C[N-]C(=O)c1cccc([N+](=O)[O-])c1	mol27235	N#CNC(=O)c1cccc([N+](=O)[O-])c1
4.7	AttenGpKa training set	0	-1	Cn1[nH]c(=O)n(-c2ccccc2)c1=O	Cn1[n-]c(=O)n(-c2ccccc2)c1=O	mol27236	Cn1[nH]c(=O)n(-c2ccccc2)c1=O
8.615	AttenGpKa training set	0	-1	O=C1NC(=O)c2cc([N+](=O)[O-])ccc21	O=C1[N-]C(=O)c2cc([N+](=O)[O-])ccc21	mol13384	O=C1NC(=O)c2cc([N+](=O)[O-])ccc21
8.535	AttenGpKa training set	0	-1	O=C1NC(=O)c2c1cccc2[N+](=O)[O-]	O=C1[N-]C(=O)c2c1cccc2[N+](=O)[O-]	mol13383	O=C1NC(=O)c2c1cccc2[N+](=O)[O-]
-2.74	AttenGpKa training set	1	0	""	Cc1cc([N+](=O)[O-])cc(C)c1C(N)=O	mol27239	Cc1cc([N+](=O)[O-])cc(C)c1C(N)=O
13.14	AttenGpKa training set	-1	-2	O=C(NC[O-])c1ccc([N+](=O)[O-])cc1,O=C([N-]CO)c1ccc([N+](=O)[O-])cc1	O=C([N-]C[O-])c1ccc([N+](=O)[O-])cc1	mol27241	O=C(NCO)c1ccc([N+](=O)[O-])cc1
13.0	AttenGpKa training set	-1	-2	O=C([N-]CO)c1cccc([N+](=O)[O-])c1,O=C(NC[O-])c1cccc([N+](=O)[O-])c1	O=C([N-]C[O-])c1cccc([N+](=O)[O-])c1	mol27242	O=C(NCO)c1cccc([N+](=O)[O-])c1
13.7	AttenGpKa training set	0	-1	O=C(Nc1ccccc1)c1ccccc1	O=C([N-]c1ccccc1)c1ccccc1	mol3326	O=C(Nc1ccccc1)c1ccccc1
1.3	AttenGpKa training set	1	0	[OH+]=C(Nc1ccccc1)c1ccccc1	O=C(Nc1ccccc1)c1ccccc1	mol3326	O=C(Nc1ccccc1)c1ccccc1
-2.65	AttenGpKa training set	1	0	NC(=[OH+])c1cccc(Br)c1	NC(=O)c1cccc(Br)c1	mol5575	NC(=O)c1cccc(Br)c1
-2.01	AttenGpKa training set	1	0	NC(=[OH+])c1ccc(Br)cc1	NC(=O)c1ccc(Br)cc1	mol5576	NC(=O)c1ccc(Br)cc1
8.235	AttenGpKa training set	0	-1	CC[C@@]1(c2ccccc2)CC(=O)NC1=O	CC[C@@]1(c2ccccc2)CC(=O)[N-]C1=O	mol11713	CCC1(c2ccccc2)CC(=O)NC1=O
9.3	AttenGpKa training set	0	-1	C[C@@]1(Cc2ccccc2)CC(=O)NC1=O	C[C@@]1(Cc2ccccc2)CC(=O)[N-]C1=O	mol11712	CC1(Cc2ccccc2)CC(=O)NC1=O
10.21	AttenGpKa training set	0	-1	CC(C)(C)c1ccc2c(c1)C(=O)NC2=O	CC(C)(C)c1ccc2c(c1)C(=O)[N-]C2=O	mol15755	CC(C)(C)c1ccc2c(c1)C(=O)NC2=O
9.92	AttenGpKa training set	0	-1	CC(=O)Nc1ccc2c(c1)C(=O)NC2=O	CC(=O)[N-]c1ccc2c(c1)C(=O)NC2=O,CC(=O)Nc1ccc2c(c1)C(=O)[N-]C2=O	mol27246	CC(=O)Nc1ccc2c(c1)C(=O)NC2=O
9.53	AttenGpKa training set	0	-1	CC(=O)Nc1cccc2c1C(=O)NC2=O	CC(=O)Nc1cccc2c1C(=O)[N-]C2=O,CC(=O)[N-]c1cccc2c1C(=O)NC2=O	mol27247	CC(=O)Nc1cccc2c1C(=O)NC2=O
1.6	AttenGpKa training set	1	0	O=C(NC(=[OH+])C(F)(F)F)C(F)(F)F	O=C(NC(=O)C(F)(F)F)C(F)(F)F	mol27254	O=C(NC(=O)C(F)(F)F)C(F)(F)F
-1.82	AttenGpKa training set	1	0	COc1cc(C(N)=[OH+])cc(OC)c1OC	COc1cc(C(N)=O)cc(OC)c1OC	mol8652	COc1cc(C(N)=O)cc(OC)c1OC
10.6	AttenGpKa training set	0	-1	S=C(Nc1ccccc1)c1ccccc1	S=C([N-]c1ccccc1)c1ccccc1	mol814	S=C(Nc1ccccc1)c1ccccc1
6.2	AttenGpKa training set	0	-1	C[C@]1(c2ccccc2)C(=O)NC(=O)[C@@H]1C#N	C[C@]1(c2ccccc2)C(=O)[N-]C(=O)[C@@H]1C#N,C[C@]1(c2ccccc2)C(=O)NC(=O)[C-]1C#N	mol11693	CC1(c2ccccc2)C(=O)NC(=O)C1C#N
11.0	AttenGpKa training set	0	-1	CC(C)(C)OC(=O)NC(=O)OC(C)(C)C	CC(C)(C)OC(=O)[N-]C(=O)OC(C)(C)C	mol27258	CC(C)(C)OC(=O)NC(=O)OC(C)(C)C
7.62	AttenGpKa training set	0	-1	NC(=O)[C@@H]1C(=O)NC(=O)[C@H]1c1ccccc1	[NH-]C(=O)[C@@H]1C(=O)NC(=O)[C@H]1c1ccccc1,NC(=O)[C-]1C(=O)NC(=O)[C@H]1c1ccccc1,NC(=O)[C@@H]1C(=O)[N-]C(=O)[C@H]1c1ccccc1,NC(=O)[C@@H]1C(=O)NC(=O)[C-]1c1ccccc1	mol11563	NC(=O)C1C(=O)NC(=O)C1c1ccccc1
13.04	AttenGpKa training set	-1	-2	O=C(NC[O-])c1ccc(Cl)cc1Cl,O=C([N-]CO)c1ccc(Cl)cc1Cl	O=C([N-]C[O-])c1ccc(Cl)cc1Cl	mol27259	O=C(NCO)c1ccc(Cl)cc1Cl
12.9	AttenGpKa training set	-1	-2	O=C([N-]CO)c1ccc(Cl)c(Cl)c1,O=C(NC[O-])c1ccc(Cl)c(Cl)c1	O=C([N-]C[O-])c1ccc(Cl)c(Cl)c1	mol27260	O=C(NCO)c1ccc(Cl)c(Cl)c1
2.9	AttenGpKa training set	0	-1	O=C(O)[C@H]1C(=O)NC(=O)[C@@H]1c1ccccc1	O=C([O-])[C@H]1C(=O)NC(=O)[C@@H]1c1ccccc1	mol11555	O=C(O)C1C(=O)NC(=O)C1c1ccccc1
8.92	AttenGpKa training set	-1	-2	O=C([O-])[C@H]1C(=O)NC(=O)[C@@H]1c1ccccc1	O=C1[N-]C(=O)[C@H](C(=O)O)[C-]1c1ccccc1,O=C1NC(=O)[C@H](C(=O)[O-])[C-]1c1ccccc1,O=C([O-])[C-]1C(=O)NC(=O)[C@@H]1c1ccccc1,O=C([O-])[C@H]1C(=O)[N-]C(=O)[C@@H]1c1ccccc1,O=C(O)[c-]1c(=O)[nH]c(=O)[c-]1-c1ccccc1,O=C(O)[C-]1C(=O)[N-]C(=O)[C@@H]1c1ccccc1	mol11555	O=C(O)C1C(=O)NC(=O)C1c1ccccc1
10.3	AttenGpKa training set	0	-1	CC(C)(C)OC(=O)NC(=O)c1ccccc1	CC(C)(C)OC(=O)[N-]C(=O)c1ccccc1	mol27262	CC(C)(C)OC(=O)NC(=O)c1ccccc1
-3.3	AttenGpKa training set	1	0	NC(=[OH+])c1c(Cl)ccc(Cl)c1Cl	NC(=O)c1c(Cl)ccc(Cl)c1Cl	mol8651	NC(=O)c1c(Cl)ccc(Cl)c1Cl
11.27	AttenGpKa training set	0	-1	Cc1cc(NC(=O)C2CCCCC2)sn1	Cc1cc([N-]C(=O)C2CCCCC2)sn1	mol27267	Cc1cc(NC(=O)C2CCCCC2)sn1
9.4	AttenGpKa training set	0	-1	O=C1NC(=O)c2c(Br)cccc21	O=C1[N-]C(=O)c2c(Br)cccc21	mol27268	O=C1NC(=O)c2c(Br)cccc21
9.44	AttenGpKa training set	0	-1	O=C1NC(=O)c2cc(Br)ccc21	O=C1[N-]C(=O)c2cc(Br)ccc21	mol27269	O=C1NC(=O)c2cc(Br)ccc21
-2.69	AttenGpKa training set	1	0	""	Cc1c([N+](=O)[O-])cc(C(N)=O)cc1[N+](=O)[O-]	mol8650	Cc1c([N+](=O)[O-])cc(C(N)=O)cc1[N+](=O)[O-]
9.3	AttenGpKa training set	0	-1	O=C(NC(=O)c1ccccc1)c1ccccc1	O=C([N-]C(=O)c1ccccc1)c1ccccc1	mol2976	O=C(NC(=O)c1ccccc1)c1ccccc1
-1.93	AttenGpKa training set	1	0	Cc1cc(Br)cc(C)c1C(N)=[OH+]	Cc1cc(Br)cc(C)c1C(N)=O	mol27271	Cc1cc(Br)cc(C)c1C(N)=O
5.97	AttenGpKa training set	0	-1	CC[C@]1(c2ccccc2)C(=O)NC(=O)[C@H]1C#N	CC[C@]1(c2ccccc2)C(=O)[N-]C(=O)[C@H]1C#N,CC[C@]1(c2ccccc2)C(=O)NC(=O)[C-]1C#N	mol11865	CCC1(c2ccccc2)C(=O)NC(=O)C1C#N
6.69	AttenGpKa training set	0	-1	C[C@]1(Cc2ccccc2)C(=O)NC(=O)[C@@H]1C#N	C[C@]1(Cc2ccccc2)C(=O)NC(=O)[C-]1C#N,C[C@]1(Cc2ccccc2)C(=O)[N-]C(=O)[C@@H]1C#N	mol11864	CC1(Cc2ccccc2)C(=O)NC(=O)C1C#N
7.69	AttenGpKa training set	0	-1	C[C@]1(c2ccccc2)C(=O)NC(=O)[C@H]1C(N)=O	C[C@]1(c2ccccc2)C(=O)[N-]C(=O)[C@H]1C(N)=O,C[C@]1(c2ccccc2)C(=O)NC(=O)[C-]1C(N)=O,C[C@]1(c2ccccc2)C(=O)NC(=O)[C@H]1C([NH-])=O	mol11710	CC1(c2ccccc2)C(=O)NC(=O)C1C(N)=O
3.02	AttenGpKa training set	0	-1	C[C@@]1(c2ccccc2)C(=O)NC(=O)[C@@H]1C(=O)O	C[C@@]1(c2ccccc2)C(=O)[N-]C(=O)[C@@H]1C(=O)O,C[C@@]1(c2ccccc2)C(=O)NC(=O)[C-]1C(=O)O,C[C@@]1(c2ccccc2)C(=O)NC(=O)[C@@H]1C(=O)[O-]	mol27274	CC1(c2ccccc2)C(=O)NC(=O)C1C(=O)O
8.96	AttenGpKa training set	-1	-2	C[C@@]1(c2ccccc2)C(=O)[N-]C(=O)[C@@H]1C(=O)O,C[C@@]1(c2ccccc2)C(=O)NC(=O)[C-]1C(=O)O,C[C@@]1(c2ccccc2)C(=O)NC(=O)[C@@H]1C(=O)[O-]	C[C@@]1(c2ccccc2)C(=O)[N-]C(=O)[C@@H]1C(=O)[O-],C[C@@]1(c2ccccc2)C(=O)[N-]C(=O)[C-]1C(=O)O,C[C@@]1(c2ccccc2)C(=O)NC(=O)[C-]1C(=O)[O-]	mol27274	CC1(c2ccccc2)C(=O)NC(=O)C1C(=O)O
8.48	AttenGpKa training set	0	-1	C[C@@]1(c2ccc([N+](=O)[O-])cc2)CC(=O)NC1=O	C[C@@]1(c2ccc([N+](=O)[O-])cc2)CC(=O)[N-]C1=O	mol11564	CC1(c2ccc([N+](=O)[O-])cc2)CC(=O)NC1=O
8.73	AttenGpKa training set	0	-1	C[C@@]1(c2ccc3ccccc3c2)CC(=O)NC1=O	C[C@@]1(c2ccc3ccccc3c2)CC(=O)[N-]C1=O	mol12034	CC1(c2ccc3ccccc3c2)CC(=O)NC1=O
6.2	AttenGpKa training set	0	-1	C[C@]1(c2cccc3ccccc23)CC(=O)NC1=O	C[C@]1(c2cccc3ccccc23)CC(=O)[N-]C1=O	mol27281	CC1(c2cccc3ccccc23)CC(=O)NC1=O
8.11	AttenGpKa training set	0	-1	C[C@]1(Cc2ccccc2)C(=O)NC(=O)[C@@H]1C(N)=O	C[C@]1(Cc2ccccc2)C(=O)[N-]C(=O)[C@@H]1C(N)=O,C[C@]1(Cc2ccccc2)C(=O)NC(=O)[C@@H]1C([NH-])=O,C[C@]1(Cc2ccccc2)C(=O)NC(=O)[C-]1C(N)=O	mol11875	CC1(Cc2ccccc2)C(=O)NC(=O)C1C(N)=O
2.71	AttenGpKa training set	1	0	C[C@@]1(Cc2ccccc2)C(=O)NC(=[OH+])[C@@H]1C(=O)O,C[C@@]1(Cc2ccccc2)C(=O)NC(=O)[C@@H]1C(O)=[OH+],C[C@@]1(Cc2ccccc2)C(=[OH+])NC(=O)[C@@H]1C(=O)O	C[C@@]1(Cc2ccccc2)C(=O)NC(=O)[C@@H]1C(=O)O	mol11873	CC1(Cc2ccccc2)C(=O)NC(=O)C1C(=O)O
9.34	AttenGpKa training set	-1	-2	C[C@@]1(Cc2ccccc2)C(=O)NC(=O)[C@@H]1C(=O)[O-]	C[C@@]1(Cc2ccccc2)C(=O)[N-]C(=O)[C@@H]1C(=O)[O-],C[C@@]1(Cc2ccccc2)C(=O)NC(=O)[C-]1C(=O)[O-],C[C@@]1(Cc2ccccc2)C(=O)[N-]C(=O)[C-]1C(=O)O	mol11873	CC1(Cc2ccccc2)C(=O)NC(=O)C1C(=O)O
2.9	AttenGpKa training set	0	-1	CC[C@@]1(c2ccccc2)C(=O)NC(=O)[C@H]1C(=O)O	CC[C@@]1(c2ccccc2)C(=O)NC(=O)[C@H]1C(=O)[O-]	mol11874	CCC1(c2ccccc2)C(=O)NC(=O)C1C(=O)O
8.95	AttenGpKa training set	-1	-2	CC[C@@]1(c2ccccc2)C(=O)NC(=O)[C@H]1C(=O)[O-]	CC[C@@]1(c2ccccc2)C(=O)NC(=O)[C-]1C(=O)[O-],CC[C@@]1(c2ccccc2)C(=O)[N-]C(=O)[C@H]1C(=O)[O-],CC[C@@]1(c2ccccc2)C(=O)[N-]C(=O)[C-]1C(=O)O	mol11874	CCC1(c2ccccc2)C(=O)NC(=O)C1C(=O)O
8.49	AttenGpKa training set	0	-1	CC[C@]1(c2ccc([N+](=O)[O-])cc2)CC(=O)NC1=O	CC[C@]1(c2ccc([N+](=O)[O-])cc2)CC(=O)[N-]C1=O	mol11711	CCC1(c2ccc([N+](=O)[O-])cc2)CC(=O)NC1=O
8.25	AttenGpKa training set	0	-1	O=C1CC(c2ccccc2)(c2ccccc2)C(=O)N1	O=C1CC(c2ccccc2)(c2ccccc2)C(=O)[N-]1	mol12077	O=C1CC(c2ccccc2)(c2ccccc2)C(=O)N1
-2.4	AttenGpKa training set	1	0	NC(=[OH+])c1sccc1I	NC(=O)c1sccc1I	mol27291	NC(=O)c1sccc1I
4.3	AttenGpKa training set	0	-1	O=c1[nH]n(-c2ccccc2)c(=O)n1-c1ccccc1	O=c1[n-]n(-c2ccccc2)c(=O)n1-c1ccccc1	mol27294	O=c1[nH]n(-c2ccccc2)c(=O)n1-c1ccccc1
9.4	AttenGpKa training set	0	-1	O=C(NC(=O)c1ccccc1)OCc1ccccc1	O=C([N-]C(=O)c1ccccc1)OCc1ccccc1	mol27298	O=C(NC(=O)c1ccccc1)OCc1ccccc1
-4.08	AttenGpKa training set	1	0	""	NC(=O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	mol8653	NC(=O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
10.3	AttenGpKa training set	0	-1	O=C(NC(=O)c1ccccc1)OCc1ccncc1	O=C([N-]C(=O)c1ccccc1)OCc1ccncc1	mol27300	O=C(NC(=O)c1ccccc1)OCc1ccncc1
8.7	AttenGpKa training set	0	-1	CCOC(=O)[C@@H](C#N)[C@](C#N)(CC)c1ccccc1	CCOC(=O)[C-](C#N)[C@](C#N)(CC)c1ccccc1	mol27301	CCOC(=O)C(C#N)C(C#N)(CC)c1ccccc1
-0.55	AttenGpKa training set	1	0	CC(C)[C@@](C)(C#[NH+])NC(=O)c1ccc([N+](=O)[O-])cc1	CC(C)[C@@](C)(C#N)NC(=O)c1ccc([N+](=O)[O-])cc1	mol27309	CC(C)C(C)(C#N)NC(=O)c1ccc([N+](=O)[O-])cc1
10.64	AttenGpKa training set	0	-1	CCOc1ccccc1C(=O)Nc1cc(C)ns1	CCOc1ccccc1C(=O)[N-]c1cc(C)ns1	mol27310	CCOc1ccccc1C(=O)Nc1cc(C)ns1
6.25	AttenGpKa training set	0	-1	C[C@]1(c2ccc3ccccc3c2)C(=O)NC(=O)[C@H]1C#N	C[C@]1(c2ccc3ccccc3c2)C(=O)[N-]C(=O)[C@H]1C#N,C[C@]1(c2ccc3ccccc3c2)C(=O)NC(=O)[C-]1C#N	mol12076	CC1(c2ccc3ccccc3c2)C(=O)NC(=O)C1C#N
8.4	AttenGpKa training set	0	-1	O=C1C[C@](Cc2ccccc2)(c2ccccc2)C(=O)N1	O=C1C[C@](Cc2ccccc2)(c2ccccc2)C(=O)[N-]1	mol12171	O=C1CC(Cc2ccccc2)(c2ccccc2)C(=O)N1
11.0	AttenGpKa training set	0	-1	Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1	Cc1oncc1C(=O)[N-]c1ccc(C(F)(F)F)cc1	mol27315	Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1
5.18	AttenGpKa training set	0	-1	N#C[C@H]1C(=O)NC(=O)C1(c1ccccc1)c1ccccc1	N#C[C-]1C(=O)NC(=O)C1(c1ccccc1)c1ccccc1,N#C[C@H]1C(=O)[N-]C(=O)C1(c1ccccc1)c1ccccc1	mol12165	N#CC1C(=O)NC(=O)C1(c1ccccc1)c1ccccc1
-3.73	AttenGpKa training set	1	0	""	NC(=O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1Cl	mol8649	NC(=O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1Cl
8.9	AttenGpKa training set	0	-1	O=C1CC(Cc2ccccc2)(Cc2ccccc2)C(=O)N1	O=C1CC(Cc2ccccc2)(Cc2ccccc2)C(=O)[N-]1	mol12217	O=C1CC(Cc2ccccc2)(Cc2ccccc2)C(=O)N1
7.6	AttenGpKa training set	0	-1	C[C@@]1(c2cccc3ccccc23)C(=O)NC(=O)[C@@H]1C(N)=O	C[C@@]1(c2cccc3ccccc23)C(=O)NC(=O)[C@@H]1C([NH-])=O,C[C@@]1(c2cccc3ccccc23)C(=O)[N-]C(=O)[C@@H]1C(N)=O,C[C@@]1(c2cccc3ccccc23)C(=O)NC(=O)[C-]1C(N)=O	mol12081	CC1(c2cccc3ccccc23)C(=O)NC(=O)C1C(N)=O
7.7	AttenGpKa training set	0	-1	C[C@@]1(c2ccc3ccccc3c2)C(=O)NC(=O)[C@H]1C(N)=O	C[C@@]1(c2ccc3ccccc3c2)C(=O)NC(=O)[C@H]1C([NH-])=O,C[C@@]1(c2ccc3ccccc3c2)C(=O)NC(=O)[C-]1C(N)=O,C[C@@]1(c2ccc3ccccc3c2)C(=O)[N-]C(=O)[C@H]1C(N)=O	mol12082	CC1(c2ccc3ccccc3c2)C(=O)NC(=O)C1C(N)=O
2.94	AttenGpKa training set	0	-1	C[C@]1(c2cccc3ccccc23)C(=O)NC(=O)[C@H]1C(=O)O	C[C@]1(c2cccc3ccccc23)C(=O)NC(=O)[C@H]1C(=O)[O-]	mol12079	CC1(c2cccc3ccccc23)C(=O)NC(=O)C1C(=O)O
8.93	AttenGpKa training set	-1	-2	C[C@]1(c2cccc3ccccc23)C(=O)NC(=O)[C@H]1C(=O)[O-]	C[C@]1(c2cccc3ccccc23)C(=O)[N-]C(=O)[C-]1C(=O)O,C[C@]1(c2cccc3ccccc23)C(=O)NC(=O)[C-]1C(=O)[O-],C[C@]1(c2cccc3ccccc23)C(=O)[N-]C(=O)[C@H]1C(=O)[O-]	mol12079	CC1(c2cccc3ccccc23)C(=O)NC(=O)C1C(=O)O
10.3	AttenGpKa training set	0	-1	O=C(NC(=O)OCc1ccccc1)OCc1ccccc1	O=C([N-]C(=O)OCc1ccccc1)OCc1ccccc1	mol27326	O=C(NC(=O)OCc1ccccc1)OCc1ccccc1
5.38	AttenGpKa training set	0	-1	N#C[C@H]1C(=O)NC(=O)[C@@]1(Cc1ccccc1)c1ccccc1	N#C[C@H]1C(=O)[N-]C(=O)[C@@]1(Cc1ccccc1)c1ccccc1,N#C[C-]1C(=O)NC(=O)[C@@]1(Cc1ccccc1)c1ccccc1	mol12208	N#CC1C(=O)NC(=O)C1(Cc1ccccc1)c1ccccc1
7.44	AttenGpKa training set	0	-1	NC(=O)[C@@H]1C(=O)NC(=O)C1(c1ccccc1)c1ccccc1	NC(=O)[C-]1C(=O)NC(=O)C1(c1ccccc1)c1ccccc1,[NH-]C(=O)[C@@H]1C(=O)NC(=O)C1(c1ccccc1)c1ccccc1,NC(=O)[C@@H]1C(=O)[N-]C(=O)C1(c1ccccc1)c1ccccc1	mol12170	NC(=O)C1C(=O)NC(=O)C1(c1ccccc1)c1ccccc1
9.1	AttenGpKa training set	0	-1	O=C(NC(=O)c1ccccc1)OCC(Cl)(Cl)Cl	O=C([N-]C(=O)c1ccccc1)OCC(Cl)(Cl)Cl	mol27332	O=C(NC(=O)c1ccccc1)OCC(Cl)(Cl)Cl
2.85	AttenGpKa training set	0	-1	O=C(O)[C@@H]1C(=O)NC(=O)C1(c1ccccc1)c1ccccc1	O=C(O)[C@@H]1C(=O)[N-]C(=O)C1(c1ccccc1)c1ccccc1,O=C([O-])[C@@H]1C(=O)NC(=O)C1(c1ccccc1)c1ccccc1,O=C(O)[C-]1C(=O)NC(=O)C1(c1ccccc1)c1ccccc1	mol27333	O=C(O)C1C(=O)NC(=O)C1(c1ccccc1)c1ccccc1
8.76	AttenGpKa training set	-1	-2	O=C(O)[C@@H]1C(=O)[N-]C(=O)C1(c1ccccc1)c1ccccc1,O=C([O-])[C@@H]1C(=O)NC(=O)C1(c1ccccc1)c1ccccc1,O=C(O)[C-]1C(=O)NC(=O)C1(c1ccccc1)c1ccccc1	O=C(O)[C-]1C(=O)[N-]C(=O)C1(c1ccccc1)c1ccccc1,O=C([O-])[C@@H]1C(=O)[N-]C(=O)C1(c1ccccc1)c1ccccc1,O=C([O-])[C-]1C(=O)NC(=O)C1(c1ccccc1)c1ccccc1	mol27333	O=C(O)C1C(=O)NC(=O)C1(c1ccccc1)c1ccccc1
7.88	AttenGpKa training set	0	-1	CCOC(=O)[C@H](C#N)C(C#N)(c1ccccc1)c1ccccc1	CCOC(=O)[C-](C#N)C(C#N)(c1ccccc1)c1ccccc1	mol27344	CCOC(=O)C(C#N)C(C#N)(c1ccccc1)c1ccccc1
5.8	AttenGpKa training set	0	-1	Cc1ccc(C2(c3ccc(C)cc3)C(=O)NC(=O)[C@@H]2C#N)cc1	Cc1ccc(C2(c3ccc(C)cc3)C(=O)[N-]C(=O)[C@@H]2C#N)cc1,Cc1ccc(C2(c3ccc(C)cc3)C(=O)NC(=O)[C-]2C#N)cc1	mol27345	Cc1ccc(C2(c3ccc(C)cc3)C(=O)NC(=O)C2C#N)cc1
7.58	AttenGpKa training set	0	-1	Cc1ccc([C@]2(c3ccccc3)C(=O)NC(=O)[C@@H]2C(N)=O)cc1	Cc1ccc([C@]2(c3ccccc3)C(=O)NC(=O)[C-]2C(N)=O)cc1,Cc1ccc([C@]2(c3ccccc3)C(=O)[N-]C(=O)[C@@H]2C(N)=O)cc1,Cc1ccc([C@]2(c3ccccc3)C(=O)NC(=O)[C@@H]2C([NH-])=O)cc1	mol27346	Cc1ccc(C2(c3ccccc3)C(=O)NC(=O)C2C(N)=O)cc1
2.97	AttenGpKa training set	0	-1	Cc1ccc([C@@]2(c3ccccc3)C(=O)NC(=O)[C@H]2C(=O)O)cc1	Cc1ccc([C@@]2(c3ccccc3)C(=O)[N-]C(=O)[C@H]2C(=O)O)cc1,Cc1ccc([C@@]2(c3ccccc3)C(=O)NC(=O)[C-]2C(=O)O)cc1,Cc1ccc([C@@]2(c3ccccc3)C(=O)NC(=O)[C@H]2C(=O)[O-])cc1	mol27347	Cc1ccc(C2(c3ccccc3)C(=O)NC(=O)C2C(=O)O)cc1
9.1	AttenGpKa training set	-1	-2	Cc1ccc([C@@]2(c3ccccc3)C(=O)[N-]C(=O)[C@H]2C(=O)O)cc1,Cc1ccc([C@@]2(c3ccccc3)C(=O)NC(=O)[C-]2C(=O)O)cc1,Cc1ccc([C@@]2(c3ccccc3)C(=O)NC(=O)[C@H]2C(=O)[O-])cc1	Cc1ccc([C@@]2(c3ccccc3)C(=O)NC(=O)[C-]2C(=O)[O-])cc1,Cc1ccc([C@@]2(c3ccccc3)C(=O)[N-]C(=O)[C-]2C(=O)O)cc1,Cc1ccc([C@@]2(c3ccccc3)C(=O)[N-]C(=O)[C@H]2C(=O)[O-])cc1	mol27347	Cc1ccc(C2(c3ccccc3)C(=O)NC(=O)C2C(=O)O)cc1
8.43	AttenGpKa training set	0	-1	CCOC(=O)[C@@H](C#N)[C@@](C#N)(c1ccccc1)c1ccc(C)cc1	CCOC(=O)[C-](C#N)[C@@](C#N)(c1ccccc1)c1ccc(C)cc1	mol27351	CCOC(=O)C(C#N)C(C#N)(c1ccccc1)c1ccc(C)cc1
7.51	AttenGpKa training set	0	-1	Cc1ccc(C2(c3ccc(C)cc3)C(=O)NC(=O)[C@H]2C(N)=O)cc1	Cc1ccc(C2(c3ccc(C)cc3)C(=O)[N-]C(=O)[C@H]2C(N)=O)cc1,Cc1ccc(C2(c3ccc(C)cc3)C(=O)NC(=O)[C-]2C(N)=O)cc1,Cc1ccc(C2(c3ccc(C)cc3)C(=O)NC(=O)[C@H]2C([NH-])=O)cc1	mol27356	Cc1ccc(C2(c3ccc(C)cc3)C(=O)NC(=O)C2C(N)=O)cc1
3.09	AttenGpKa training set	0	-1	Cc1ccc(C2(c3ccc(C)cc3)C(=O)NC(=O)[C@H]2C(=O)O)cc1	Cc1ccc(C2(c3ccc(C)cc3)C(=O)[N-]C(=O)[C@H]2C(=O)O)cc1,Cc1ccc(C2(c3ccc(C)cc3)C(=O)NC(=O)[C-]2C(=O)O)cc1,Cc1ccc(C2(c3ccc(C)cc3)C(=O)NC(=O)[C@H]2C(=O)[O-])cc1	mol27357	Cc1ccc(C2(c3ccc(C)cc3)C(=O)NC(=O)C2C(=O)O)cc1
9.8	AttenGpKa training set	0	-1	O=C(NC(=O)OCC(Cl)(Cl)Cl)OCc1ccccc1	O=C([N-]C(=O)OCC(Cl)(Cl)Cl)OCc1ccccc1	mol27359	O=C(NC(=O)OCC(Cl)(Cl)Cl)OCc1ccccc1
9.3	AttenGpKa training set	0	-1	O=C(NC(=O)c1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1	O=C([N-]C(=O)c1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1	mol27364	O=C(NC(=O)c1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1
10.785	AttenGpKa training set	0	-1	CCOC(=O)CC#N	CCOC(=O)[CH-]C#N	mol27407	CCOC(=O)CC#N
5.56	AttenGpKa training set	0	-1	COC(=O)C[N+](=O)[O-]	COC(=O)[CH-][N+](=O)[O-]	mol27410	COC(=O)C[N+](=O)[O-]
11.4075	AttenGpKa training set	0	-1	CCOC(=O)CC(C)=O	[CH2-]C(=O)CC(=O)OCC,CCOC(=O)[CH-]C(C)=O	mol9578	CCOC(=O)CC(C)=O
5.72	AttenGpKa training set	0	-1	CCOC(=O)C[N+](=O)[O-]	CCOC(=O)[CH-][N+](=O)[O-]	mol9217	CCOC(=O)C[N+](=O)[O-]
4.8	AttenGpKa training set	0	-1	CC1(C)OC(=O)CC(=O)O1	CC1(C)OC(=O)[CH-]C(=O)O1	mol12903	CC1(C)OC(=O)CC(=O)O1
12.46666667	AttenGpKa training set	0	-1	CCOC(=O)[C@H](C)C(C)=O	[CH2-]C(=O)[C@@H](C)C(=O)OCC,CCOC(=O)[C-](C)C(C)=O	mol10009	CCOC(=O)C(C)C(C)=O
6.4	AttenGpKa training set	0	-1	CCOC(=O)[C@H](C)[N+](=O)[O-]	CCOC(=O)[C-](C)[N+](=O)[O-]	mol27423	CCOC(=O)C(C)[N+](=O)[O-]
6.28	AttenGpKa training set	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-]
10.26	AttenGpKa training set	0	-1	CCOC(=O)[C@H]1CCCC1=O	CCOC(=O)[C@H]1CC[CH-]C1=O,CCOC(=O)[C-]1CCCC1=O	mol14128	CCOC(=O)C1CCCC1=O
5.3	AttenGpKa training set	0	-1	CC1C(=O)OC(C)(C)OC1=O	C[C-]1C(=O)OC(C)(C)OC1=O	mol27430	CC1C(=O)OC(C)(C)OC1=O
12.7	AttenGpKa training set	0	-1	CCOC(=O)[C@@H](CC)C(C)=O	CCOC(=O)[C-](CC)C(C)=O,[CH2-]C(=O)[C@H](CC)C(=O)OCC	mol10467	CCOC(=O)C(CC)C(C)=O
13.0	AttenGpKa training set	0	-1	CCOC(=O)[C@H](C)C(=O)CC	CCOC(=O)[C-](C)C(=O)CC,C[CH-]C(=O)[C@@H](C)C(=O)OCC	mol10468	CCOC(=O)C(C)C(=O)CC
13.8	AttenGpKa training set	0	-1	CCOC(=O)CC(=O)OCC	CCOC(=O)[CH-]C(=O)OCC	mol10012	CCOC(=O)CC(=O)OCC
4.16	AttenGpKa training set	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-]
11.23	AttenGpKa training set	0	-1	CCOC(=O)[C@@H]1CCCCC1=O	CCOC(=O)[C@@H]1CCC[CH-]C1=O,CCOC(=O)[C-]1CCCCC1=O	mol10913	CCOC(=O)C1CCCCC1=O
15.0	AttenGpKa training set	0	-1	CCOC(=O)[C@H](C(C)=O)C(C)C	[CH2-]C(=O)[C@@H](C(=O)OCC)C(C)C,CCOC(=O)[C-](C(C)=O)C(C)C	mol27437	CCOC(=O)C(C(C)=O)C(C)C
13.1	AttenGpKa training set	0	-1	CCOC(=O)C(C)C(=O)OCC	CCOC(=O)[C-](C)C(=O)OCC	mol27438	CCOC(=O)C(C)C(=O)OCC
6.52	AttenGpKa training set	0	-1	CCOC(=O)[C@@H]([C@@H](C)O)[N+](=O)[O-]	CCOC(=O)[C-]([C@@H](C)O)[N+](=O)[O-],CCOC(=O)[C@@H]([C@@H](C)[O-])[N+](=O)[O-]	mol27440	CCOC(=O)C(C(C)O)[N+](=O)[O-]
13.2	AttenGpKa training set	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
7.8	AttenGpKa training set	0	-1	COC(=O)C(C(=O)OC)C(=O)OC	COC(=O)[C-](C(=O)OC)C(=O)OC	mol27446	COC(=O)C(C(=O)OC)C(=O)OC
6.0	AttenGpKa training set	0	-1	CCOC(=O)[C@H](Br)C#N	CCOC(=O)[C-](Br)C#N	mol27447	CCOC(=O)C(Br)C#N
3.14	AttenGpKa training set	0	-1	CCOC(=O)C(C(=O)OCC)[N+](=O)[O-]	CCOC(=O)[C-](C(=O)OCC)[N+](=O)[O-]	mol27454	CCOC(=O)C(C(=O)OCC)[N+](=O)[O-]
6.83	AttenGpKa training set	0	-1	CCOC(=O)CS(=O)(=O)C(F)(F)F	CCOC(=O)[CH-]S(=O)(=O)C(F)(F)F	mol27462	CCOC(=O)CS(=O)(=O)C(F)(F)F
1.5	AttenGpKa training set	1	0	O=C(Oc1ccc([N+](=O)[O-])cc1)c1cccc[nH+]1	O=C(Oc1ccc([N+](=O)[O-])cc1)c1ccccn1	mol27480	O=C(Oc1ccc([N+](=O)[O-])cc1)c1ccccn1
0.7	AttenGpKa training set	1	0	O=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cccc[nH+]1	O=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccn1	mol27489	O=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccn1
0.3	AttenGpKa training set	1	0	NC(N)=[OH+]	NC(N)=O	mol5822	NC(N)=O
0.9	AttenGpKa training set	1	0	CNC(N)=[OH+]	CNC(N)=O	mol5828	CNC(N)=O
-0.9	AttenGpKa training set	1	0	NC(N)=[SH+]	NC(N)=S	mol5819	NC(N)=S
-1.75	AttenGpKa training set	1	0	CNC(N)=[SH+]	CNC(N)=S	mol27514	CNC(N)=S
6.82	AttenGpKa training set	1	0	[NH2+]=C1NCC(=O)N1	N=C1NCC(=O)N1	mol3925	N=C1NCC(=O)N1
4.8	AttenGpKa training set	1	0	[NH2+]=C1NCC(=O)N1	N=C1NCC(=O)N1	mol3925	N=C1NCC(=O)N1
9.06	AttenGpKa training set	0	-1	O=C1CNC(=O)N1	O=C1C[N-]C(=O)N1,O=C1CNC(=O)[N-]1	mol9018	O=C1CNC(=O)N1
6.04	AttenGpKa training set	0	-1	O=C1COC(=O)N1	O=C1COC(=O)[N-]1,O=c1[cH-]oc(=O)[nH]1	mol16040	O=C1COC(=O)N1
5.8	AttenGpKa training set	0	-1	O=c1[nH][nH]c(=O)[nH]1	O=c1[n-]c(=O)[nH][nH]1,O=c1[n-][nH]c(=O)[nH]1	mol27515	O=c1[nH][nH]c(=O)[nH]1
4.186666667	AttenGpKa training set	0	-1	NC(=O)N[N+](=O)[O-]	NC(=O)[N-][N+](=O)[O-],[NH-]C(=O)N[N+](=O)[O-]	mol27517	NC(=O)N[N+](=O)[O-]
11.66	AttenGpKa training set	0	-1	O=C1CCNC(=O)N1	O=C1CCNC(=O)[N-]1,O=C1CC[N-]C(=O)N1	mol9189	O=C1CCNC(=O)N1
9.1	AttenGpKa training set	0	-1	CN1CC(=O)NC1=O	CN1CC(=O)[N-]C1=O	mol9185	CN1CC(=O)NC1=O
8.51	AttenGpKa training set	0	-1	O=C1CNC(=S)N1	O=C1C[N-]C(=S)N1,O=C1CNC(=S)[N-]1	mol27518	O=C1CNC(=S)N1
13.15	AttenGpKa training set	0	-1	CNC(=O)NC(C)=O	CNC(=O)[N-]C(C)=O,C[N-]C(=O)NC(C)=O	mol27519	CNC(=O)NC(C)=O
6.636666667	AttenGpKa training set	0	-1	O=C1CSC(=O)N1	O=C1CSC(=O)[N-]1	mol9102	O=C1CSC(=O)N1
5.51	AttenGpKa training set	0	-1	O=C1COC(=S)N1,O=c1[cH-]oc(=[SH+])[nH]1	O=C1COC(=S)[N-]1,O=c1[cH-]oc(=S)[nH]1	mol27520	O=C1COC(=S)N1
10.62	AttenGpKa training set	0	-1	NC(=S)C(N)=S	[NH-]C(=S)C(N)=S	mol8952	NC(=S)C(N)=S
-1.7	AttenGpKa training set	1	0	CCNC(=[SH+])NCC	CCNC(=S)NCC	mol27522	CCNC(=S)NCC
6.156666667	AttenGpKa training set	0	-1	O=C1CSC(=S)N1	O=C1CSC(=S)[N-]1	mol9099	O=C1CSC(=S)N1
3.32	AttenGpKa training set	0	-1	CCOC(=O)N[N+](=O)[O-]	CCOC(=O)[N-][N+](=O)[O-]	mol27523	CCOC(=O)N[N+](=O)[O-]
16.0	AttenGpKa training set	-1	-2	[NH-]C(=O)Nc1ccccc1,NC(=O)[N-]c1ccccc1	[NH-]C(=O)[N-]c1ccccc1	mol5831	NC(=O)Nc1ccccc1
-0.3	AttenGpKa training set	1	0	NC(=[OH+])Nc1ccccc1	NC(=O)Nc1ccccc1	mol5831	NC(=O)Nc1ccccc1
6.1	AttenGpKa training set	0	-1	CC[C@]1(C)OC(=O)NC1=O	CC[C@]1(C)OC(=O)[N-]C1=O	mol9770	CCC1(C)OC(=O)NC1=O
8.71	AttenGpKa training set	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
6.64	AttenGpKa training set	0	-1	CC1(C)SC(=O)NC1=O	CC1(C)SC(=O)[N-]C1=O	mol13646	CC1(C)SC(=O)NC1=O
0.59	AttenGpKa training set	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
13.0	AttenGpKa training set	0	-1	NC(=S)Nc1ccccc1	NC(=S)[N-]c1ccccc1,[NH-]C(=S)Nc1ccccc1	mol27524	NC(=S)Nc1ccccc1
-0.98	AttenGpKa training set	1	0	NC(=[OH+])Nc1cccc(O)c1	NC(=O)Nc1cccc(O)c1	mol27525	NC(=O)Nc1cccc(O)c1
10.8	AttenGpKa training set	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
8.7	AttenGpKa training set	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
5.38	AttenGpKa training set	0	-1	CC1(C)SC(=S)NC1=O	CC1(C)SC(=S)[N-]C1=O	mol13665	CC1(C)SC(=S)NC1=O
9.15	AttenGpKa training set	0	-1	CONC(=O)Oc1ccccc1	CO[N-]C(=O)Oc1ccccc1	mol27528	CONC(=O)Oc1ccccc1
5.2	AttenGpKa training set	1	0	O=c1[nH][nH]c(=[OH+])n1-c1ccccc1	O=c1[nH][nH]c(=O)n1-c1ccccc1	mol27529	O=c1[nH][nH]c(=O)n1-c1ccccc1
14.0	AttenGpKa training set	0	-1	NC(=O)Nc1ccc([N+](=O)[O-])cc1	[NH-]C(=O)Nc1ccc([N+](=O)[O-])cc1,NC(=O)[N-]c1ccc([N+](=O)[O-])cc1	mol13967	NC(=O)Nc1ccc([N+](=O)[O-])cc1
9.3	AttenGpKa training set	0	-1	CONC(=O)Oc1ccc(C)cc1	CO[N-]C(=O)Oc1ccc(C)cc1	mol27531	CONC(=O)Oc1ccc(C)cc1
8.79	AttenGpKa training set	0	-1	O=C1NC(=S)NC12CCCCC2	O=C1[N-]C(=S)NC12CCCCC2,O=C1NC(=S)[N-]C12CCCCC2	mol10804	O=C1NC(=S)NC12CCCCC2
12.0	AttenGpKa training set	0	-1	NC(=S)Nc1cccc(Cl)c1	NC(=S)[N-]c1cccc(Cl)c1,[NH-]C(=S)Nc1cccc(Cl)c1	mol14148	NC(=S)Nc1cccc(Cl)c1
12.3	AttenGpKa training set	0	-1	NC(=S)Nc1ccc(Cl)cc1	NC(=S)[N-]c1ccc(Cl)cc1,[NH-]C(=S)Nc1ccc(Cl)cc1	mol14149	NC(=S)Nc1ccc(Cl)cc1
-1.32	AttenGpKa training set	1	0	CC(C)(C)NC(=[SH+])NC(C)(C)C	CC(C)(C)NC(=S)NC(C)(C)C	mol27534	CC(C)(C)NC(=S)NC(C)(C)C
9.03	AttenGpKa training set	0	-1	O=C1NC(=O)[C@H](Cc2ccccc2)N1	O=C1[N-]C(=O)[C@H](Cc2ccccc2)N1,O=C1[N-][C@@H](Cc2ccccc2)C(=O)N1	mol13386	O=C1NC(=O)C(Cc2ccccc2)N1
12.1	AttenGpKa training set	0	-1	CC(=O)c1cccc(NC(N)=S)c1	[CH2-]C(=O)c1cccc(NC(N)=S)c1,CC(=O)c1cccc([N-]C(N)=S)c1,CC(=O)c1cccc(NC([NH-])=S)c1	mol13896	CC(=O)c1cccc(NC(N)=S)c1
-4.62	AttenGpKa training set	2	1	Cc1cccc(C(=[OH+])NC(N)=[SH+])c1	Cc1cccc(C(=O)NC(N)=[SH+])c1,Cc1cccc(C(=[OH+])NC(N)=S)c1	mol27538	Cc1cccc(C(=O)NC(N)=S)c1
-4.43	AttenGpKa training set	2	1	Cc1cccc(C(=[OH+])NC(N)=[SH+])c1	Cc1cccc(C(=O)NC(N)=[SH+])c1,Cc1cccc(C(=[OH+])NC(N)=S)c1	mol27538	Cc1cccc(C(=O)NC(N)=S)c1
10.75	AttenGpKa training set	0	-1	NC(=S)Nc1ccc([N+](=O)[O-])cc1	NC(=S)[N-]c1ccc([N+](=O)[O-])cc1,[NH-]C(=S)Nc1ccc([N+](=O)[O-])cc1	mol13965	NC(=S)Nc1ccc([N+](=O)[O-])cc1
11.1	AttenGpKa training set	0	-1	NC(=S)Nc1cccc([N+](=O)[O-])c1	NC(=S)[N-]c1cccc([N+](=O)[O-])c1,[NH-]C(=S)Nc1cccc([N+](=O)[O-])c1	mol13966	NC(=S)Nc1cccc([N+](=O)[O-])c1
9.25	AttenGpKa training set	0	-1	CN1C(=S)NC(=O)C12CCCCC2	CN1C(=S)[N-]C(=O)C12CCCCC2	mol11151	CN1C(=S)NC(=O)C12CCCCC2
11.23	AttenGpKa training set	0	-1	CN1C(=O)C2(CCCCC2)NC1=S	CN1C(=O)C2(CCCCC2)[N-]C1=S	mol11152	CN1C(=O)C2(CCCCC2)NC1=S
5.1	AttenGpKa training set	0	-1	NC(=O)NS(=O)(=O)c1ccccc1	NC(=O)[N-]S(=O)(=O)c1ccccc1,[NH-]C(=O)NS(=O)(=O)c1ccccc1	mol27541	NC(=O)NS(=O)(=O)c1ccccc1
8.6	AttenGpKa training set	0	-1	CONC(=O)Oc1cccc(Cl)c1	CO[N-]C(=O)Oc1cccc(Cl)c1	mol27542	CONC(=O)Oc1cccc(Cl)c1
8.95	AttenGpKa training set	0	-1	CONC(=O)Oc1ccc(Cl)cc1	CO[N-]C(=O)Oc1ccc(Cl)cc1	mol27543	CONC(=O)Oc1ccc(Cl)cc1
14.0	AttenGpKa training set	-1	-2	CN1C(=O)[N-][C@@H](Cc2ccccc2)C1=O	""	mol27545	CN1C(=O)NC(Cc2ccccc2)C1=O
-4.34	AttenGpKa training set	2	1	COc1ccc(C(=[OH+])NC(N)=[SH+])cc1	COc1ccc(C(=O)NC(N)=[SH+])cc1,COc1ccc(C(=[OH+])NC(N)=S)cc1	mol27549	COc1ccc(C(=O)NC(N)=S)cc1
-4.37	AttenGpKa training set	2	1	COc1ccc(C(=[OH+])NC(N)=[SH+])cc1	COc1ccc(C(=O)NC(N)=[SH+])cc1,COc1ccc(C(=[OH+])NC(N)=S)cc1	mol27549	COc1ccc(C(=O)NC(N)=S)cc1
9.14	AttenGpKa training set	0	-1	CCCSC(=S)Nc1ccccc1	CCCSC(=S)[N-]c1ccccc1	mol27550	CCCSC(=S)Nc1ccccc1
7.5	AttenGpKa training set	1	0	CNC(=S)NCCCCc1c[nH]c[nH+]1,CNC(=[SH+])NCCCCc1c[nH]cn1	CNC(=[SH+])NCCCCc1c[n-]cn1,CNC(=S)NCCCCc1c[nH]cn1	mol27552	CNC(=S)NCCCCc1c[nH]cn1
9.2	AttenGpKa training set	0	-1	[O-]CCSC(=[SH+])Nc1ccccc1,OCCSC(=S)Nc1ccccc1	[O-]CCSC(=S)Nc1ccccc1,OCCSC(=S)[N-]c1ccccc1	mol27553	OCCSC(=S)Nc1ccccc1
-4.96	AttenGpKa training set	2	1	NC(=[SH+])NC(=[OH+])c1cccc(Cl)c1	NC(=S)NC(=[OH+])c1cccc(Cl)c1,NC(=[SH+])NC(=O)c1cccc(Cl)c1	mol27554	NC(=S)NC(=O)c1cccc(Cl)c1
-4.73	AttenGpKa training set	2	1	NC(=[SH+])NC(=[OH+])c1cccc(Cl)c1	NC(=S)NC(=[OH+])c1cccc(Cl)c1,NC(=[SH+])NC(=O)c1cccc(Cl)c1	mol27554	NC(=S)NC(=O)c1cccc(Cl)c1
-4.93	AttenGpKa training set	2	1	NC(=[SH+])NC(=[OH+])c1ccc(Cl)cc1	NC(=[SH+])NC(=O)c1ccc(Cl)cc1,NC(=S)NC(=[OH+])c1ccc(Cl)cc1	mol27555	NC(=S)NC(=O)c1ccc(Cl)cc1
5.8	AttenGpKa training set	0	-1	Cc1ccc(S(=O)(=O)NC(N)=O)cc1	Cc1ccc(S(=O)(=O)[N-]C(N)=O)cc1,Cc1ccc(S(=O)(=O)NC([NH-])=O)cc1	mol27556	Cc1ccc(S(=O)(=O)NC(N)=O)cc1
-4.83	AttenGpKa training set	2	1	""	NC(=[SH+])NC(=O)c1ccc([N+](=O)[O-])cc1	mol27560	NC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1
11.88	AttenGpKa training set	0	-1	CCCSC(=S)NCc1ccccc1	CCCSC(=S)[N-]Cc1ccccc1	mol27561	CCCSC(=S)NCc1ccccc1
11.59	AttenGpKa training set	0	-1	OCCSC(=S)NCc1ccccc1,[O-]CCSC(=[SH+])NCc1ccccc1	[O-]CCSC(=S)NCc1ccccc1,OCCSC(=S)[N-]Cc1ccccc1	mol27562	OCCSC(=S)NCc1ccccc1
12.35	AttenGpKa training set	0	-1	NC(=S)Nc1ccc(Br)cc1	[NH-]C(=S)Nc1ccc(Br)cc1,NC(=S)[N-]c1ccc(Br)cc1	mol14150	NC(=S)Nc1ccc(Br)cc1
11.99	AttenGpKa training set	-1	-2	O=C(O)CSC(=S)[N-]Cc1ccccc1,O=C([O-])CSC(=S)NCc1ccccc1	O=C([O-])CSC(=S)[N-]Cc1ccccc1	mol27565	O=C(O)CSC(=S)NCc1ccccc1
2.91	AttenGpKa training set	0	-1	O=C1CN([C@H](Cc2ccccc2)C(=O)O)C(=O)N1	O=C1CN([C@H](Cc2ccccc2)C(=O)[O-])C(=O)N1,O=C1CN([C@H](Cc2ccccc2)C(=O)O)C(=O)[N-]1	mol27568	O=C1CN(C(Cc2ccccc2)C(=O)O)C(=O)N1
9.21	AttenGpKa training set	-1	-2	O=C1CN([C@H](Cc2ccccc2)C(=O)[O-])C(=O)N1,O=C1CN([C@H](Cc2ccccc2)C(=O)O)C(=O)[N-]1	O=C1CN([C@H](Cc2ccccc2)C(=O)[O-])C(=O)[N-]1	mol27568	O=C1CN(C(Cc2ccccc2)C(=O)O)C(=O)N1
2.81	AttenGpKa training set	0	-1	O=C(O)CN1C(=O)NC(=O)[C@H]1Cc1ccccc1	O=C([O-])CN1C(=O)NC(=O)[C@H]1Cc1ccccc1,O=C(O)CN1C(=O)[N-]C(=O)[C@H]1Cc1ccccc1	mol27569	O=C(O)CN1C(=O)NC(=O)C1Cc1ccccc1
8.96	AttenGpKa training set	-1	-2	O=C([O-])CN1C(=O)NC(=O)[C@H]1Cc1ccccc1,O=C(O)CN1C(=O)[N-]C(=O)[C@H]1Cc1ccccc1	O=C([O-])CN1C(=O)[N-]C(=O)[C@H]1Cc1ccccc1	mol27569	O=C(O)CN1C(=O)NC(=O)C1Cc1ccccc1
7.81	AttenGpKa training set	0	-1	COC(=O)CN1C(=O)NC(=O)[C@H]1Cc1ccccc1	COC(=O)CN1C(=O)[N-]C(=O)[C@H]1Cc1ccccc1	mol27576	COC(=O)CN1C(=O)NC(=O)C1Cc1ccccc1
3.16	AttenGpKa training set	0	-1	CN1C(=O)[C@@H](Cc2ccccc2)N(CC(=O)O)C1=O	CN1C(=O)[C@@H](Cc2ccccc2)N(CC(=O)[O-])C1=O	mol27577	CN1C(=O)C(Cc2ccccc2)N(CC(=O)O)C1=O
3.05	AttenGpKa training set	0	-1	CN1C(=O)N(CC(=O)O)C(=O)[C@H]1Cc1ccccc1	CN1C(=O)N(CC(=O)[O-])C(=O)[C@H]1Cc1ccccc1	mol27578	CN1C(=O)N(CC(=O)O)C(=O)C1Cc1ccccc1
8.9	AttenGpKa training set	1	0	CNC(=[NH2+])S[C@H]1CCN(c2ccc(OC)cc2)C1=O,CNC(=N)S[C@H]1CCN(c2ccc(OC)cc2)C1=[OH+]	CNC(=N)S[C@H]1CCN(c2ccc(OC)cc2)C1=O	mol27590	CNC(=N)SC1CCN(c2ccc(OC)cc2)C1=O
8.93	AttenGpKa training set	0	-1	[O-]CCSC(=[SH+])Nc1ccc(Br)cc1,OCCSC(=S)Nc1ccc(Br)cc1	OCCSC(=S)[N-]c1ccc(Br)cc1,[O-]CCSC(=S)Nc1ccc(Br)cc1	mol27595	OCCSC(=S)Nc1ccc(Br)cc1
11.58	AttenGpKa training set	0	-1	OCCSC(=S)NCc1ccc(Br)cc1,[O-]CCSC(=[SH+])NCc1ccc(Br)cc1	OCCSC(=S)[N-]Cc1ccc(Br)cc1,[O-]CCSC(=S)NCc1ccc(Br)cc1	mol27605	OCCSC(=S)NCc1ccc(Br)cc1
9.17	AttenGpKa training set	-1	-2	N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)NC(=S)[N-]c1ccccc1,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)[N-]CC(=O)[O-])C(=O)NC(=[SH+])Nc1ccccc1,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)[N-]C(=S)Nc1ccccc1,N[C@@H](CCC(=O)[N-][C@@H](CS)C(=O)[N-]CC(=O)O)C(=O)NC(=[SH+])Nc1ccccc1,N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)[N-]CC(=O)O)C(=O)NC(=[SH+])Nc1ccccc1,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)NC(=S)Nc1ccccc1,N[C@@H](CCC(=O)[N-][C@@H](C[S-])C(=O)NCC(=O)O)C(=O)NC(=[SH+])Nc1ccccc1,[NH3+][C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)[O-])C(=O)NC(=S)Nc1ccccc1,N[C@@H](CCC(=O)[N-][C@@H](CS)C(=O)NCC(=O)O)C(=O)NC(=S)Nc1ccccc1,N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)O)C(=O)NC(=S)Nc1ccccc1,N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)[O-])C(=O)NC(=[SH+])Nc1ccccc1,N[C@@H](CCC(=O)[N-][C@@H](CS)C(=O)NCC(=O)[O-])C(=O)NC(=[SH+])Nc1ccccc1,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)[N-]CC(=O)O)C(=O)NC(=S)Nc1ccccc1	N[C@@H](CCC(=O)[N-][C@@H](CS)C(=O)[N-]CC(=O)[O-])C(=O)NC(=[SH+])Nc1ccccc1,N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)[N-]CC(=O)[O-])C(=O)NC(=[SH+])Nc1ccccc1,N[C@@H](CCC(=O)[N-][C@@H](CS)C(=O)NCC(=O)[O-])C(=O)NC(=S)Nc1ccccc1,N[C@@H](CCC(=O)[N-][C@@H](CS)C(=O)[N-]CC(=O)O)C(=O)NC(=S)Nc1ccccc1,N[C@@H](CCC(=O)[N-][C@@H](C[S-])C(=O)NCC(=O)[O-])C(=O)NC(=[SH+])Nc1ccccc1,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)[N-]CC(=O)O)C(=O)[N-]C(=S)Nc1ccccc1,N[C@@H](CCC(=O)[N-][C@@H](CS)C(=O)NCC(=O)O)C(=O)[N-]C(=S)Nc1ccccc1,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)[N-]C(=S)[N-]c1ccccc1,N[C@@H](CCC(=O)[N-][C@@H](C[S-])C(=O)NCC(=O)O)C(=O)NC(=S)Nc1ccccc1,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)[N-]CC(=O)[O-])C(=O)NC(=S)Nc1ccccc1,N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)O)C(=O)NC(=S)[N-]c1ccccc1,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[N-]C(=S)Nc1ccccc1,N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)[N-]CC(=O)O)C(=O)NC(=S)Nc1ccccc1,N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)[O-])C(=O)NC(=S)Nc1ccccc1,N[C@@H](CCC(=O)[N-][C@@H](CS)C(=O)NCC(=O)O)C(=O)NC(=S)[N-]c1ccccc1,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)NC(=S)[N-]c1ccccc1,N[C@@H](CCC(=O)[N-][C@@H](C[S-])C(=O)[N-]CC(=O)O)C(=O)NC(=[SH+])Nc1ccccc1,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)[N-]CC(=O)O)C(=O)NC(=S)[N-]c1ccccc1,N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)O)C(=O)[N-]C(=S)Nc1ccccc1	mol27635	N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)NC(=S)Nc1ccccc1
12.05	AttenGpKa training set	-1	-2	N[C@@H](CCC(=O)N[C@@H](CS)C(=O)[N-]CC(=O)O)C(=O)NC(=S)NCc1ccccc1,N[C@@H](CCC(=O)[N-][C@@H](CS)C(=O)NCC(=O)[O-])C(=O)NC(=[SH+])NCc1ccccc1,N[C@@H](CCC(=O)[N-][C@@H](CS)C(=O)[N-]CC(=O)O)C(=O)NC(=[SH+])NCc1ccccc1,N[C@@H](CCC(=O)[N-][C@@H](CS)C(=O)NCC(=O)O)C(=O)NC(=S)NCc1ccccc1,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)NC(=S)[N-]Cc1ccccc1,N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)[N-]CC(=O)O)C(=O)NC(=[SH+])NCc1ccccc1,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)[N-]CC(=O)[O-])C(=O)NC(=[SH+])NCc1ccccc1,N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)[O-])C(=O)NC(=[SH+])NCc1ccccc1,[NH3+][C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)[O-])C(=O)NC(=S)NCc1ccccc1,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)NC(=S)NCc1ccccc1,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)[N-]C(=S)NCc1ccccc1,N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)O)C(=O)NC(=S)NCc1ccccc1,N[C@@H](CCC(=O)[N-][C@@H](C[S-])C(=O)NCC(=O)O)C(=O)NC(=[SH+])NCc1ccccc1	N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)[O-])C(=O)NC(=S)NCc1ccccc1,N[C@@H](CCC(=O)[N-][C@@H](C[S-])C(=O)[N-]CC(=O)O)C(=O)NC(=[SH+])NCc1ccccc1,N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)[N-]CC(=O)[O-])C(=O)NC(=[SH+])NCc1ccccc1,N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)[N-]CC(=O)O)C(=O)NC(=S)NCc1ccccc1,N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)O)C(=O)[N-]C(=S)NCc1ccccc1,N[C@@H](CCC(=O)[N-][C@@H](CS)C(=O)[N-]CC(=O)O)C(=O)NC(=S)NCc1ccccc1,N[C@@H](CCC(=O)[N-][C@@H](CS)C(=O)NCC(=O)O)C(=O)[N-]C(=S)NCc1ccccc1,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[N-]C(=S)NCc1ccccc1,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)NC(=S)[N-]Cc1ccccc1,N[C@@H](CCC(=O)[N-][C@@H](CS)C(=O)NCC(=O)O)C(=O)NC(=S)[N-]Cc1ccccc1,N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)O)C(=O)NC(=S)[N-]Cc1ccccc1,N[C@@H](CCC(=O)[N-][C@@H](CS)C(=O)[N-]CC(=O)[O-])C(=O)NC(=[SH+])NCc1ccccc1,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)[N-]CC(=O)[O-])C(=O)NC(=S)NCc1ccccc1,N[C@@H](CCC(=O)[N-][C@@H](C[S-])C(=O)NCC(=O)O)C(=O)NC(=S)NCc1ccccc1,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)[N-]CC(=O)O)C(=O)NC(=S)[N-]Cc1ccccc1,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)[N-]CC(=O)O)C(=O)[N-]C(=S)NCc1ccccc1,N[C@@H](CCC(=O)[N-][C@@H](C[S-])C(=O)NCC(=O)[O-])C(=O)NC(=[SH+])NCc1ccccc1,N[C@@H](CCC(=O)[N-][C@@H](CS)C(=O)NCC(=O)[O-])C(=O)NC(=S)NCc1ccccc1,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)[N-]C(=S)[N-]Cc1ccccc1	mol27637	N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)NC(=S)NCc1ccccc1
11.19	AttenGpKa training set	0	-1	N#CCC#N	N#C[CH-]C#N	mol8982	N#CCC#N
-5.1	AttenGpKa training set	0	-1	N#CC(C#N)C#N	N#C[C-](C#N)C#N	mol27653	N#CC(C#N)C#N
6.83	AttenGpKa training set	0	-1	CC(=O)[C@H](C)C#N	[CH2-]C(=O)[C@H](C)C#N,CC(=O)[C-](C)C#N	mol27656	CC(=O)C(C)C#N
9.0	AttenGpKa training set	0	-1	CCOC(=O)[C@@H](C)C#N	CCOC(=O)[C-](C)C#N	mol27672	CCOC(=O)C(C)C#N
5.8	AttenGpKa training set	0	-1	N#CC(C#N)c1ccccc1	N#C[C-](C#N)c1ccccc1	mol27686	N#CC(C#N)c1ccccc1
5.0	AttenGpKa training set	0	-1	N#CC(Br)C#N	N#C[C-](Br)C#N	mol15868	N#CC(Br)C#N
5.72	AttenGpKa training set	0	-1	CC(=O)[C@@H](C#N)c1ccccc1	[CH2-]C(=O)[C@@H](C#N)c1ccccc1,CC(=O)[C-](C#N)c1ccccc1	mol27697	CC(=O)C(C#N)c1ccccc1
-9.02	AttenGpKa training set	0	-1	N#CC(C#N)=C(C#N)C(C#N)C#N	N#CC(C#N)=C(C#N)[C-](C#N)C#N	mol13704	N#CC(C#N)=C(C#N)C(C#N)C#N
2.18	AttenGpKa training set	0	-1	N#CC(C#N)c1ccc([N+](=O)[O-])cc1	N#C[C-](C#N)c1ccc([N+](=O)[O-])cc1	mol13315	N#CC(C#N)c1ccc([N+](=O)[O-])cc1
5.89	AttenGpKa training set	0	-1	CCOC(=O)[C@@H](C#N)c1c(F)c(F)c(F)c(F)c1F	CCOC(=O)[C-](C#N)c1c(F)c(F)c(F)c(F)c1F	mol27778	CCOC(=O)C(C#N)c1c(F)c(F)c(F)c(F)c1F
3.25	AttenGpKa training set	0	-1	C=[N+]([O-])O	C=[N+]([O-])[O-]	mol27815	C=[N+]([O-])O
4.39	AttenGpKa training set	0	-1	C/C=[N+](\[O-])O	CC=[N+]([O-])[O-]	mol27816	C/C=[N+](\[O-])O
4.573333333	AttenGpKa training set	1	0	C[N+](C)(C)O	C[N+](C)(C)[O-]	mol15927	C[N+](C)(C)O
-1.3	AttenGpKa training set	1	0	""	CO[N+](=O)[O-]	mol27817	CO[N+](=O)[O-]
9.55	AttenGpKa training set	0	-1	O=[N+]([O-])CF	O=[N+]([O-])[CH-]F	mol27818	O=[N+]([O-])CF
3.63	AttenGpKa training set	0	-1	N#CC[N+](=O)[O-]	N#C[CH-][N+](=O)[O-]	mol15870	N#CC[N+](=O)[O-]
5.11	AttenGpKa training set	0	-1	CC(C)=[N+]([O-])O	CC(C)=[N+]([O-])[O-]	mol27821	CC(C)=[N+]([O-])O
4.7	AttenGpKa training set	0	-1	CC/C=[N+](/[O-])O	CCC=[N+]([O-])[O-]	mol27822	CC/C=[N+](/[O-])O
6.305	AttenGpKa training set	0	-1	CCN[N+](=O)[O-]	CC[N-][N+](=O)[O-]	mol15871	CCN[N+](=O)[O-]
3.1	AttenGpKa training set	0	-1	O=NN(O)N=O	O=NN([O-])N=O	mol27823	O=NN(O)N=O
9.4	AttenGpKa training set	0	-1	O=[N+]([O-])CCO	O=[N+]([O-])CC[O-],O=[N+]([O-])[CH-]CO	mol15902	O=[N+]([O-])CCO
3.44	AttenGpKa training set	0	-1	O[CH-]C=[N+](O)O,[O-]/[N+](O)=C\CO,[O-]CC=[N+](O)O	[O-][N+]([O-])=CCO,[O-]C/C=[N+](\[O-])O,[O-][CH-]C=[N+](O)O,[O-]/[N+](O)=C\[CH-]O	mol27824	[O-]/[N+](O)=C\CO
9.15	AttenGpKa training set	0	-1	C[C@@H](F)[N+](=O)[O-]	C[C-](F)[N+](=O)[O-]	mol27825	CC(F)[N+](=O)[O-]
7.2	AttenGpKa training set	0	-1	O=[N+]([O-])CCl	O=[N+]([O-])[CH-]Cl	mol8922	O=[N+]([O-])CCl
12.4	AttenGpKa training set	0	-1	O=[N+]([O-])C(F)F	O=[N+]([O-])[C-](F)F	mol8917	O=[N+]([O-])C(F)F
3.83	AttenGpKa training set	0	-1	N#CCN[N+](=O)[O-]	N#CC[N-][N+](=O)[O-]	mol27826	N#CCN[N+](=O)[O-]
5.95	AttenGpKa training set	0	-1	C=CCN[N+](=O)[O-]	C=CC[N-][N+](=O)[O-]	mol27829	C=CCN[N+](=O)[O-]
6.37	AttenGpKa training set	0	-1	CCCN[N+](=O)[O-]	CCC[N-][N+](=O)[O-]	mol15963	CCCN[N+](=O)[O-]
6.5	AttenGpKa training set	0	-1	CC(C)N[N+](=O)[O-]	CC(C)[N-][N+](=O)[O-]	mol27832	CC(C)N[N+](=O)[O-]
3.57	AttenGpKa training set	0	-1	O=[N+]([O-])C[N+](=O)[O-]	O=[N+]([O-])[CH-][N+](=O)[O-]	mol8902	O=[N+]([O-])C[N+](=O)[O-]
5.95	AttenGpKa training set	0	-1	O=[N+]([O-])NCCO	O=[N+]([O-])NCC[O-],O=[N+]([O-])[N-]CCO	mol27833	O=[N+]([O-])NCCO
5.99	AttenGpKa training set	0	-1	O=[N+]([O-])NCCO	O=[N+]([O-])NCC[O-],O=[N+]([O-])[N-]CCO	mol27833	O=[N+]([O-])NCCO
6.8	AttenGpKa training set	0	-1	C[C@@H](Cl)[N+](=O)[O-]	C[C-](Cl)[N+](=O)[O-]	mol27834	CC(Cl)[N+](=O)[O-]
10.14	AttenGpKa training set	0	-1	O=[N+]([O-])[C@@H](F)Cl	O=[N+]([O-])[C-](F)Cl	mol8931	O=[N+]([O-])C(F)Cl
5.24	AttenGpKa training set	0	-1	N#CCCN[N+](=O)[O-]	N#CCC[N-][N+](=O)[O-]	mol27836	N#CCCN[N+](=O)[O-]
6.455	AttenGpKa training set	0	-1	CCCCN[N+](=O)[O-]	CCCC[N-][N+](=O)[O-]	mol12461	CCCCN[N+](=O)[O-]
6.59	AttenGpKa training set	0	-1	CC(C)(C)N[N+](=O)[O-]	CC(C)(C)[N-][N+](=O)[O-]	mol27842	CC(C)(C)N[N+](=O)[O-]
6.38	AttenGpKa training set	0	-1	CC(C)CN[N+](=O)[O-]	CC(C)C[N-][N+](=O)[O-]	mol12462	CC(C)CN[N+](=O)[O-]
0.98	AttenGpKa training set	0	-1	COC(=O)/C=[N+](\[O-])O	COC(=O)C=[N+]([O-])[O-]	mol27843	COC(=O)/C=[N+](\[O-])O
5.24	AttenGpKa training set	0	-1	CC([N+](=O)[O-])[N+](=O)[O-]	C[C-]([N+](=O)[O-])[N+](=O)[O-]	mol8948	CC([N+](=O)[O-])[N+](=O)[O-]
3.6	AttenGpKa training set	0	-1	O[CH-]C(CO)=[N+](O)O,[O-][N+](O)=C(CO)CO,[O-]CC(CO)=[N+](O)O	[O-][CH-]C(CO)=[N+](O)O,[O-][N+](O)=C([CH-]O)CO,[O-]CC(CO)=[N+]([O-])O,[O-][N+]([O-])=C(CO)CO,O[CH-]C([CH-]O)=[N+](O)O,[O-]CC([CH-]O)=[N+](O)O,[O-]CC(C[O-])=[N+](O)O	mol27844	[O-][N+](O)=C(CO)CO
9.07	AttenGpKa training set	0	-1	O=[N+]([O-])C(CO)CO	O=[N+]([O-])C(C[O-])CO,O=[N+]([O-])[C-](CO)CO	mol12483	O=[N+]([O-])C(CO)CO
7.7	AttenGpKa training set	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-]
5.99	AttenGpKa training set	0	-1	O=[N+]([O-])C(Cl)Cl	O=[N+]([O-])[C-](Cl)Cl	mol8916	O=[N+]([O-])C(Cl)Cl
-6.23	AttenGpKa training set	0	-1	N#CC([N+](=O)[O-])[N+](=O)[O-]	N#C[C-]([N+](=O)[O-])[N+](=O)[O-]	mol8938	N#CC([N+](=O)[O-])[N+](=O)[O-]
6.4	AttenGpKa training set	0	-1	CCCCCN[N+](=O)[O-]	CCCCC[N-][N+](=O)[O-]	mol27848	CCCCCN[N+](=O)[O-]
6.22	AttenGpKa training set	0	-1	COC(=O)[C@@H](C)[N+](=O)[O-]	COC(=O)[C-](C)[N+](=O)[O-]	mol27849	COC(=O)C(C)[N+](=O)[O-]
5.53	AttenGpKa training set	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-]
5.28	AttenGpKa training set	0	-1	COC(=O)CN[N+](=O)[O-]	COC(=O)C[N-][N+](=O)[O-]	mol27850	COC(=O)CN[N+](=O)[O-]
4.52	AttenGpKa training set	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-]
6.66	AttenGpKa training set	-1	-2	O=[N+]([O-])[N-]CN[N+](=O)[O-]	O=[N+]([O-])[N-]C[N-][N+](=O)[O-]	mol27851	O=[N+]([O-])[N-]CN[N+](=O)[O-]
4.985	AttenGpKa training set	0	-1	O=[N+]([O-])NCN[N+](=O)[O-]	O=[N+]([O-])[N-]CN[N+](=O)[O-]	mol27852	O=[N+]([O-])NCN[N+](=O)[O-]
3.77	AttenGpKa training set	0	-1	[O-]/[N+](O)=C\c1ccccc1	[O-][N+]([O-])=Cc1ccccc1	mol27853	[O-]/[N+](O)=C\c1ccccc1
8.2	AttenGpKa training set	0	-1	O=[N+]([O-])CBr	O=[N+]([O-])[CH-]Br	mol27855	O=[N+]([O-])CBr
3.665	AttenGpKa training set	0	-1	O=[N+]([O-])C(Cl)[N+](=O)[O-]	O=[N+]([O-])[C-](Cl)[N+](=O)[O-]	mol8918	O=[N+]([O-])C(Cl)[N+](=O)[O-]
-5.2	AttenGpKa training set	0	-1	COC(=O)[C@H](C#N)[N+](=O)[O-]	COC(=O)[C-](C#N)[N+](=O)[O-]	mol9149	COC(=O)C(C#N)[N+](=O)[O-]
6.63	AttenGpKa training set	0	-1	O=[N+]([O-])NC1CCCCC1	O=[N+]([O-])[N-]C1CCCCC1	mol27858	O=[N+]([O-])NC1CCCCC1
2.27	AttenGpKa training set	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-]
5.45	AttenGpKa training set	1	0	CCCCCC[N+](C)(C)O	CCCCCC[N+](C)(C)[O-]	mol27861	CCCCCC[N+](C)(C)O
4.99	AttenGpKa training set	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-]
9.1	AttenGpKa training set	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
6.75	AttenGpKa training set	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-]
5.39	AttenGpKa training set	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-]
3.48	AttenGpKa training set	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-]
6.655	AttenGpKa training set	0	-1	O=[N+]([O-])NCCN[N+](=O)[O-]	O=[N+]([O-])[N-]CCN[N+](=O)[O-]	mol27862	O=[N+]([O-])[N-]CCN[N+](=O)[O-]
5.33	AttenGpKa training set	0	-1	O=[N+]([O-])NCCN[N+](=O)[O-]	O=[N+]([O-])[N-]CCN[N+](=O)[O-]	mol27863	O=[N+]([O-])NCCN[N+](=O)[O-]
0.17	AttenGpKa training set	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-]
7.3	AttenGpKa training set	0	-1	C[C@@H](Br)[N+](=O)[O-]	C[C-](Br)[N+](=O)[O-]	mol15895	CC(Br)[N+](=O)[O-]
3.45	AttenGpKa training set	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-]
2.0	AttenGpKa training set	0	-1	O=[N+]([O-])[C@H]1C=Cc2ccccc21	O=[N+]([O-])[c-]1ccc2ccccc21	mol27870	O=[N+]([O-])C1C=Cc2ccccc21
3.31	AttenGpKa training set	0	-1	CCCCOC(=O)N[N+](=O)[O-]	CCCCOC(=O)[N-][N+](=O)[O-]	mol27872	CCCCOC(=O)N[N+](=O)[O-]
5.34	AttenGpKa training set	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-]
5.36	AttenGpKa training set	0	-1	CC(C)CC([N+](=O)[O-])[N+](=O)[O-]	CC(C)C[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9449	CC(C)CC([N+](=O)[O-])[N+](=O)[O-]
6.48	AttenGpKa training set	0	-1	COC(=O)[C@@H]([C@H](C)O)[N+](=O)[O-]	COC(=O)[C@@H]([C@H](C)[O-])[N+](=O)[O-],COC(=O)[C-]([C@H](C)O)[N+](=O)[O-]	mol27873	COC(=O)[C@@H]([C@H](C)O)[N+](=O)[O-]
5.59	AttenGpKa training set	0	-1	CN(CCN[N+](=O)[O-])[N+](=O)[O-]	CN(CC[N-][N+](=O)[O-])[N+](=O)[O-]	mol27874	CN(CCN[N+](=O)[O-])[N+](=O)[O-]
6.835	AttenGpKa training set	-1	-2	O=[N+]([O-])[N-]CCCN[N+](=O)[O-]	O=[N+]([O-])[N-]CCC[N-][N+](=O)[O-]	mol27875	O=[N+]([O-])[N-]CCCN[N+](=O)[O-]
5.6	AttenGpKa training set	0	-1	O=[N+]([O-])NCCCN[N+](=O)[O-]	O=[N+]([O-])[N-]CCCN[N+](=O)[O-]	mol27876	O=[N+]([O-])NCCCN[N+](=O)[O-]
6.5	AttenGpKa training set	0	-1	CCCCCCCCN[N+](=O)[O-]	CCCCCCCC[N-][N+](=O)[O-]	mol27888	CCCCCCCCN[N+](=O)[O-]
5.41	AttenGpKa training set	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-]
3.08	AttenGpKa training set	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-]
6.96	AttenGpKa training set	-1	-2	O=[N+]([O-])[N-]CCCCN[N+](=O)[O-]	O=[N+]([O-])[N-]CCCC[N-][N+](=O)[O-]	mol27889	O=[N+]([O-])[N-]CCCCN[N+](=O)[O-]
5.87	AttenGpKa training set	0	-1	O=[N+]([O-])NCCCCN[N+](=O)[O-]	O=[N+]([O-])[N-]CCCCN[N+](=O)[O-]	mol27890	O=[N+]([O-])NCCCCN[N+](=O)[O-]
-1.87	AttenGpKa training set	1	0	C[N+](C)(C)CC([N+](=O)[O-])[N+](=O)[O-]	C[N+](C)(C)C[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9465	C[N+](C)(C)CC([N+](=O)[O-])[N+](=O)[O-]
3.24	AttenGpKa training set	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-]
3.71	AttenGpKa training set	0	-1	O=[N+]([O-])C(c1ccccc1)[N+](=O)[O-]	O=[N+]([O-])[C-](c1ccccc1)[N+](=O)[O-]	mol27895	O=[N+]([O-])C(c1ccccc1)[N+](=O)[O-]
4.0	AttenGpKa training set	0	-1	O=[N+]([O-])Nc1cccc([N+](=O)[O-])c1	O=[N+]([O-])[N-]c1cccc([N+](=O)[O-])c1	mol27896	O=[N+]([O-])Nc1cccc([N+](=O)[O-])c1
3.535	AttenGpKa training set	0	-1	O=[N+]([O-])C(Br)[N+](=O)[O-]	O=[N+]([O-])[C-](Br)[N+](=O)[O-]	mol8919	O=[N+]([O-])C(Br)[N+](=O)[O-]
5.46	AttenGpKa training set	0	-1	CCCCCCC([N+](=O)[O-])[N+](=O)[O-]	CCCCCC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol10265	CCCCCCC([N+](=O)[O-])[N+](=O)[O-]
4.34	AttenGpKa training set	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-]
5.46	AttenGpKa training set	0	-1	CCCCCCCC([N+](=O)[O-])[N+](=O)[O-]	CCCCCCC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol10716	CCCCCCCC([N+](=O)[O-])[N+](=O)[O-]
7.03	AttenGpKa training set	0	-1	O=[N+]([O-])NCCCCCCN[N+](=O)[O-]	O=[N+]([O-])[N-]CCCCCCN[N+](=O)[O-]	mol27907	O=[N+]([O-])[N-]CCCCCCN[N+](=O)[O-]
6.08	AttenGpKa training set	0	-1	O=[N+]([O-])NCCCCCCN[N+](=O)[O-]	O=[N+]([O-])[N-]CCCCCCN[N+](=O)[O-]	mol27908	O=[N+]([O-])NCCCCCCN[N+](=O)[O-]
5.46	AttenGpKa training set	0	-1	CCCCCCCCC([N+](=O)[O-])[N+](=O)[O-]	CCCCCCCC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol11103	CCCCCCCCC([N+](=O)[O-])[N+](=O)[O-]
1.09	AttenGpKa training set	0	-1	O=[N+]([O-])C(CC([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	O=[N+]([O-])[C-](CC([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	mol9023	O=[N+]([O-])C(CC([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
5.45	AttenGpKa training set	0	-1	CCCCCCCCCC([N+](=O)[O-])[N+](=O)[O-]	CCCCCCCCC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol11430	CCCCCCCCCC([N+](=O)[O-])[N+](=O)[O-]
1.36	AttenGpKa training set	0	-1	CC(CC([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	CC(C[C-]([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	mol9205	CC(CC([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
4.97	AttenGpKa training set	0	-1	O=[N+]([O-])NCCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	O=[N+]([O-])[N-]CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	mol27924	O=[N+]([O-])NCCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
5.31	AttenGpKa training set	0	-1	O=[N+]([O-])NCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	O=[N+]([O-])[N-]Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	mol27926	O=[N+]([O-])NCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
14.3	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(C(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1	""	mol22150	O=[N+]([O-])c1ccc(C(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1
7.6	AttenGpKa training set	1	0	C[NH+]=C(C)C	CN=C(C)C	mol27932	CN=C(C)C
6.88	AttenGpKa training set	1	0	C/[NH+]=C/C(C)C	C/N=C/C(C)C	mol27933	C/N=C/C(C)C
7.01	AttenGpKa training set	1	0	CCSC(C)=[NH2+]	CCSC(C)=N	mol15882	CCSC(C)=N
7.0	AttenGpKa training set	1	0	[NH2+]=Cc1ccccc1	N=Cc1ccccc1	mol27934	N=Cc1ccccc1
5.6	AttenGpKa training set	1	0	COC(=[NH2+])c1ccccc1	COC(=N)c1ccccc1	mol27935	COC(=N)c1ccccc1
9.0	AttenGpKa training set	1	0	CN(C)/C=[NH+]/c1ccccc1	CN(C)/C=N/c1ccccc1	mol14146	CN(C)/C=N/c1ccccc1
9.11	AttenGpKa training set	1	0	Cc1cccc(/[NH+]=C/N(C)C)c1	Cc1cccc(/N=C/N(C)C)c1	mol12567	Cc1cccc(/N=C/N(C)C)c1
9.21	AttenGpKa training set	1	0	Cc1ccc(/[NH+]=C/N(C)C)cc1	Cc1ccc(/N=C/N(C)C)cc1	mol12569	Cc1ccc(/N=C/N(C)C)cc1
8.0	AttenGpKa training set	1	0	C/[NH+]=C(/C)Oc1ccc(C)cc1	C/N=C(/C)Oc1ccc(C)cc1	mol27937	C/N=C(/C)Oc1ccc(C)cc1
6.55	AttenGpKa training set	1	0	C/[NH+]=C(\C)Oc1ccc(C)cc1	C/N=C(\C)Oc1ccc(C)cc1	mol27938	C/N=C(\C)Oc1ccc(C)cc1
6.04	AttenGpKa training set	1	0	CCSC(=[NH2+])c1ccccc1	CCSC(=N)c1ccccc1	mol14201	CCSC(=N)c1ccccc1
9.26	AttenGpKa training set	1	0	CN1C(=[NH2+])C(C)(C)c2ccccc21	CN1C(=N)C(C)(C)c2ccccc21	mol4314	CN1C(=N)C(C)(C)c2ccccc21
8.6	AttenGpKa training set	1	0	COc1cccc(/[NH+]=C/N(C)C)c1	COc1cccc(/N=C/N(C)C)c1	mol13893	COc1cccc(/N=C/N(C)C)c1
9.35	AttenGpKa training set	1	0	COc1ccc(/[NH+]=C/N(C)C)cc1	COc1ccc(/N=C/N(C)C)cc1	mol13886	COc1ccc(/N=C/N(C)C)cc1
7.0	AttenGpKa training set	1	0	[NH2+]=C(c1ccccc1)c1ccccc1	N=C(c1ccccc1)c1ccccc1	mol1147	N=C(c1ccccc1)c1ccccc1
7.97	AttenGpKa training set	1	0	CN(C)/C=[NH+]/c1cccc(Cl)c1	CN(C)/C=N/c1cccc(Cl)c1	mol12578	CN(C)/C=N/c1cccc(Cl)c1
8.46	AttenGpKa training set	1	0	CN(C)/C=[NH+]/c1ccc(Cl)cc1	CN(C)/C=N/c1ccc(Cl)cc1	mol12581	CN(C)/C=N/c1ccc(Cl)cc1
9.24	AttenGpKa training set	1	0	CCOc1ccc(/[NH+]=C/N(C)C)cc1	CCOc1ccc(/N=C/N(C)C)cc1	mol13239	CCOc1ccc(/N=C/N(C)C)cc1
8.87	AttenGpKa training set	1	0	CCOc1cccc(/[NH+]=C/N(C)C)c1	CCOc1cccc(/N=C/N(C)C)c1	mol13237	CCOc1cccc(/N=C/N(C)C)c1
6.71	AttenGpKa training set	1	0	CN(C)/C=[NH+]/c1ccc([N+](=O)[O-])cc1	CN(C)/C=N/c1ccc([N+](=O)[O-])cc1	mol13318	CN(C)/C=N/c1ccc([N+](=O)[O-])cc1
7.29	AttenGpKa training set	1	0	CN(C)/C=[NH+]/c1cccc([N+](=O)[O-])c1	CN(C)/C=N/c1cccc([N+](=O)[O-])c1	mol13314	CN(C)/C=N/c1cccc([N+](=O)[O-])c1
7.2	AttenGpKa training set	1	0	C[NH+]=C(c1ccccc1)c1ccccc1	CN=C(c1ccccc1)c1ccccc1	mol27946	CN=C(c1ccccc1)c1ccccc1
3.84	AttenGpKa training set	1	0	CCC/C(=[NH+]\c1ccccc1)SCC	CCC/C(=N\c1ccccc1)SCC	mol27952	CCC/C(=N\c1ccccc1)SCC
7.35	AttenGpKa training set	1	0	C/[NH+]=C(\c1ccccc1)c1ccc(C)cc1	C/N=C(\c1ccccc1)c1ccc(C)cc1	mol27953	C/N=C(\c1ccccc1)c1ccc(C)cc1
2.8	AttenGpKa training set	1	0	Clc1ccc(/C=[NH+]/c2ccccc2)cc1	Clc1ccc(/C=N/c2ccccc2)cc1	mol2062	Clc1ccc(/C=N/c2ccccc2)cc1
2.6	AttenGpKa training set	1	0	N#CC[NH+]=C(c1ccccc1)c1ccccc1,[NH+]#CCN=C(c1ccccc1)c1ccccc1	N#CCN=C(c1ccccc1)c1ccccc1	mol27956	N#CCN=C(c1ccccc1)c1ccccc1
6.98	AttenGpKa training set	1	0	CCC[NH+]=C(c1ccccc1)c1ccccc1	CCCN=C(c1ccccc1)c1ccccc1	mol27961	CCCN=C(c1ccccc1)c1ccccc1
7.57	AttenGpKa training set	1	0	C/[NH+]=C(\c1ccccc1)c1ccc(OC)cc1	C/N=C(\c1ccccc1)c1ccc(OC)cc1	mol27965	C/N=C(\c1ccccc1)c1ccc(OC)cc1
6.24	AttenGpKa training set	1	0	[OH2+]CCN=C(c1ccccc1)c1ccccc1,OCC[NH+]=C(c1ccccc1)c1ccccc1	OCCN=C(c1ccccc1)c1ccccc1	mol27966	OCCN=C(c1ccccc1)c1ccccc1
8.1	AttenGpKa training set	1	0	CN(C)/C=[NH+]/c1ccc(Br)cc1	CN(C)/C=N/c1ccc(Br)cc1	mol12582	CN(C)/C=N/c1ccc(Br)cc1
8.08	AttenGpKa training set	1	0	CN(C)/C=[NH+]/c1cccc(Br)c1	CN(C)/C=N/c1cccc(Br)c1	mol12579	CN(C)/C=N/c1cccc(Br)c1
6.55	AttenGpKa training set	1	0	C/[NH+]=C(\c1ccccc1)c1ccc(Cl)cc1	C/N=C(\c1ccccc1)c1ccc(Cl)cc1	mol27967	C/N=C(\c1ccccc1)c1ccc(Cl)cc1
5.5	AttenGpKa training set	1	0	c1ccc(C(=[NH+]Cc2ccccn2)c2ccccc2)cc1,c1ccc(C(=NCc2cccc[nH+]2)c2ccccc2)cc1	c1ccc(C(=NCc2ccccn2)c2ccccc2)cc1	mol27975	c1ccc(C(=NCc2ccccn2)c2ccccc2)cc1
2.2	AttenGpKa training set	2	1	c1ccc(C(=[NH+]Cc2cccc[nH+]2)c2ccccc2)cc1	c1ccc(C(=[NH+]Cc2ccccn2)c2ccccc2)cc1,c1ccc(C(=NCc2cccc[nH+]2)c2ccccc2)cc1	mol27975	c1ccc(C(=NCc2ccccn2)c2ccccc2)cc1
8.2	AttenGpKa training set	1	0	CN(C)/C=[NH+]/c1ccc(I)cc1	CN(C)/C=N/c1ccc(I)cc1	mol27976	CN(C)/C=N/c1ccc(I)cc1
9.8	AttenGpKa training set	1	0	CC[NH+](CC)CCN=C(c1ccccc1)c1ccccc1,CCN(CC)CC[NH+]=C(c1ccccc1)c1ccccc1	CCN(CC)CCN=C(c1ccccc1)c1ccccc1	mol27977	CCN(CC)CCN=C(c1ccccc1)c1ccccc1
3.8	AttenGpKa training set	2	1	CC[NH+](CC)CC[NH+]=C(c1ccccc1)c1ccccc1	CC[NH+](CC)CCN=C(c1ccccc1)c1ccccc1,CCN(CC)CC[NH+]=C(c1ccccc1)c1ccccc1	mol27977	CCN(CC)CCN=C(c1ccccc1)c1ccccc1
6.2	AttenGpKa training set	1	0	c1ccc(C(=NCCc2cccc[nH+]2)c2ccccc2)cc1,c1ccc(C(=[NH+]CCc2ccccn2)c2ccccc2)cc1	c1ccc(C(=NCCc2ccccn2)c2ccccc2)cc1	mol27979	c1ccc(C(=NCCc2ccccn2)c2ccccc2)cc1
3.7	AttenGpKa training set	2	1	c1ccc(C(=[NH+]CCc2cccc[nH+]2)c2ccccc2)cc1	c1ccc(C(=NCCc2cccc[nH+]2)c2ccccc2)cc1,c1ccc(C(=[NH+]CCc2ccccn2)c2ccccc2)cc1	mol27979	c1ccc(C(=NCCc2ccccn2)c2ccccc2)cc1
9.2	AttenGpKa training set	1	0	c1ccc(C(=NCCN2CC[NH2+]CC2)c2ccccc2)cc1,c1ccc(C(=NCC[NH+]2CCNCC2)c2ccccc2)cc1,c1ccc(C(=[NH+]CCN2CCNCC2)c2ccccc2)cc1	c1ccc(C(=NCCN2CCNCC2)c2ccccc2)cc1	mol27980	c1ccc(C(=NCCN2CCNCC2)c2ccccc2)cc1
5.8	AttenGpKa training set	2	1	c1ccc(C(=NCC[NH+]2CC[NH2+]CC2)c2ccccc2)cc1,c1ccc(C(=[NH+]CCN2CC[NH2+]CC2)c2ccccc2)cc1,c1ccc(C(=[NH+]CC[NH+]2CCNCC2)c2ccccc2)cc1	c1ccc(C(=NCCN2CC[NH2+]CC2)c2ccccc2)cc1,c1ccc(C(=NCC[NH+]2CCNCC2)c2ccccc2)cc1,c1ccc(C(=[NH+]CCN2CCNCC2)c2ccccc2)cc1	mol27980	c1ccc(C(=NCCN2CCNCC2)c2ccccc2)cc1
2.1	AttenGpKa training set	3	2	c1ccc(C(=[NH+]CC[NH+]2CC[NH2+]CC2)c2ccccc2)cc1	c1ccc(C(=NCC[NH+]2CC[NH2+]CC2)c2ccccc2)cc1,c1ccc(C(=[NH+]CCN2CC[NH2+]CC2)c2ccccc2)cc1,c1ccc(C(=[NH+]CC[NH+]2CCNCC2)c2ccccc2)cc1	mol27980	c1ccc(C(=NCCN2CCNCC2)c2ccccc2)cc1
7.1	AttenGpKa training set	1	0	c1ccc(C(=NCC[NH+]2CCOCC2)c2ccccc2)cc1,c1ccc(C(=[NH+]CCN2CCOCC2)c2ccccc2)cc1	c1ccc(C(=NCCN2CCOCC2)c2ccccc2)cc1	mol27981	c1ccc(C(=NCCN2CCOCC2)c2ccccc2)cc1
3.7	AttenGpKa training set	2	1	c1ccc(C(=[NH+]CC[NH+]2CCOCC2)c2ccccc2)cc1	c1ccc(C(=NCC[NH+]2CCOCC2)c2ccccc2)cc1,c1ccc(C(=[NH+]CCN2CCOCC2)c2ccccc2)cc1	mol27981	c1ccc(C(=NCCN2CCOCC2)c2ccccc2)cc1
7.7	AttenGpKa training set	1	0	c1ccc(C(=[NH+]CCCN2CCOCC2)c2ccccc2)cc1,c1ccc(C(=NCCC[NH+]2CCOCC2)c2ccccc2)cc1	c1ccc(C(=NCCCN2CCOCC2)c2ccccc2)cc1	mol27982	c1ccc(C(=NCCCN2CCOCC2)c2ccccc2)cc1
5.3	AttenGpKa training set	2	1	c1ccc(C(=[NH+]CCC[NH+]2CCOCC2)c2ccccc2)cc1	c1ccc(C(=[NH+]CCCN2CCOCC2)c2ccccc2)cc1,c1ccc(C(=NCCC[NH+]2CCOCC2)c2ccccc2)cc1	mol27982	c1ccc(C(=NCCCN2CCOCC2)c2ccccc2)cc1
12.52	AttenGpKa training set	1	0	""	""	mol2035	[H]/N=C(/C)N
13.71	AttenGpKa training set	0	-1	N=C(N)N	[N-]=C(N)N	mol5786	N=C(N)N
13.2	AttenGpKa training set	0	-1	CNC(=N)N	CNC(=[N-])N	mol15930	CNC(=N)N
9.8	AttenGpKa training set	1	0	COC(N)=[NH2+]	COC(=N)N	mol5829	COC(=N)N
11.04	AttenGpKa training set	1	0	N=C(N)N[NH3+],NNC(N)=[NH2+]	N=C(N)NN	mol27997	N=C(N)NN
-0.4	AttenGpKa training set	1	0	N#CNC(N)=[NH2+]	N#CNC(=N)N	mol20570	N#CNC(=N)N
13.6	AttenGpKa training set	1	0	CNC(=[NH2+])NC	CNC(=N)NC	mol27998	CNC(=N)NC
13.4	AttenGpKa training set	1	0	CN(C)C(N)=[NH2+]	CN(C)C(=N)N	mol5787	CN(C)C(=N)N
7.5	AttenGpKa training set	2	1	NC(=[NH2+])CC[NH3+]	N=C(N)CC[NH3+],NCCC(N)=[NH2+]	mol27999	N=C(N)CCN
11.6	AttenGpKa training set	1	0	N=C(N)CC[NH3+],NCCC(N)=[NH2+]	N=C(N)CCN	mol27999	N=C(N)CCN
2.22	AttenGpKa training set	1	0	N=C(N)C(O)=[OH+],NC(=[NH2+])C(=O)O	N=C(N)C(=O)O,NC(=[NH2+])C(=O)[O-]	mol28000	N=C(N)C(=O)O
11.04	AttenGpKa training set	0	-1	N=C(N)C(=O)O,NC(=[NH2+])C(=O)[O-]	[N-]=C(N)C(=O)O,N=C(N)C(=O)[O-],N=C([NH-])C(=O)O	mol28000	N=C(N)C(=O)O
2.1	AttenGpKa training set	2	1	""	NC(=[NH2+])NN=O	mol28001	N=C(N)NN=O
11.7	AttenGpKa training set	-1	-2	[N-]=C(N)NN=O,N=C(N)[N-]N=O,N=C([NH-])NN=O	[N-]=C(N)[N-]N=O,[N-]=C([NH-])NN=O,N=C([NH-])[N-]N=O	mol28001	N=C(N)NN=O
7.46	AttenGpKa training set	1	0	CONC(N)=[NH2+]	CONC(=N)N	mol8800	CONC(=N)N
9.83	AttenGpKa training set	1	0	CSC(N)=[NH2+]	CSC(=N)N	mol15915	CSC(=N)N
8.33	AttenGpKa training set	1	0	CC(=O)NC(N)=[NH2+]	CC(=O)NC(=N)N	mol16167	CC(=O)NC(=N)N
3.07	AttenGpKa training set	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	AttenGpKa training set	0	-1	N=C(N)N=C(N)N	[N-]=C(N)N=C(N)N	mol5777	N=C(N)N=C(N)N
13.9	AttenGpKa training set	1	0	CNC(NC)=[NH+]C	CN=C(NC)NC	mol5793	CN=C(NC)NC
13.6	AttenGpKa training set	1	0	CNC(=[NH2+])N(C)C	CNC(=N)N(C)C	mol16000	CNC(=N)N(C)C
7.73	AttenGpKa training set	2	1	C[NH2+]CCC(N)=[NH2+]	C[NH2+]CCC(=N)N,CNCCC(N)=[NH2+]	mol28002	CNCCC(=N)N
11.4	AttenGpKa training set	1	0	C[NH2+]CCC(=N)N,CNCCC(N)=[NH2+]	CNCCC(=N)N	mol28002	CNCCC(=N)N
7.53	AttenGpKa training set	2	1	CNC(=[NH2+])CC[NH3+]	CNC(=N)CC[NH3+],CNC(=[NH2+])CCN	mol28003	CNC(=N)CCN
11.9	AttenGpKa training set	1	0	CNC(=N)CC[NH3+],CNC(=[NH2+])CCN	CNC(=N)CCN	mol28003	CNC(=N)CCN
11.35	AttenGpKa training set	0	-1	CC(C)C(=[NH2+])N[O-],CC(C)C(=N)NO	CC(C)C(=[N-])NO,CC(C)C(=N)[N-]O,CC(C)C(=N)N[O-]	mol28004	CC(C)C(=N)NO
12.2	AttenGpKa training set	0	-1	N=C(N)N[N+](=O)[O-]	[N-]=C(N)N[N+](=O)[O-],N=C(N)[N-][N+](=O)[O-]	mol20571	N=C(N)N[N+](=O)[O-]
0.32	AttenGpKa training set	1	0	NC(=[NH2+])N[N+](=O)[O-]	N=C(N)N[N+](=O)[O-]	mol20571	N=C(N)N[N+](=O)[O-]
10.6	AttenGpKa training set	1	0	C1CN2CC[NH+]=C2N1	C1CN2CCNC2=N1	mol7965	C1CN2CCNC2=N1
7.05	AttenGpKa training set	1	0	NC1=[NH+]C(=O)CCN1	NC1=NC(=O)CCN1	mol7122	NC1=NC(=O)CCN1
4.83	AttenGpKa training set	1	0	CN1CC(=O)NC1=[NH2+]	CN1CC(=O)NC1=N	mol3924	CN1CC(=O)NC1=N
4.84	AttenGpKa training set	1	0	CN1CC(=O)NC1=[NH2+]	CN1CC(=O)NC1=N	mol3924	CN1CC(=O)NC1=N
9.2	AttenGpKa training set	1	0	CN1CC(=O)NC1=[NH2+]	CN1CC(=O)NC1=N	mol3924	CN1CC(=O)NC1=N
13.3	AttenGpKa training set	1	0	CN(C)C(=[NH2+])N(C)C	CN(C)C(=N)N(C)C	mol5791	CN(C)C(=N)N(C)C
7.48	AttenGpKa training set	2	1	CN(C)C(=[NH2+])CC[NH3+]	CN(C)C(=[NH2+])CCN,CN(C)C(=N)CC[NH3+]	mol28006	CN(C)C(=N)CCN
12.0	AttenGpKa training set	1	0	CN(C)C(=[NH2+])CCN,CN(C)C(=N)CC[NH3+]	CN(C)C(=N)CCN	mol28006	CN(C)C(=N)CCN
13.9	AttenGpKa training set	1	0	CNC(=[NH+]C)N(C)C	CN=C(NC)N(C)C	mol5792	CN=C(NC)N(C)C
11.6	AttenGpKa training set	1	0	CC[C@@](C)([OH2+])C(=N)N,CC[C@@](C)(O)C(N)=[NH2+]	CC[C@@](C)(O)C(=N)N	mol28008	CCC(C)(O)C(=N)N
12.4	AttenGpKa training set	0	-1	CNC(N)=N[N+](=O)[O-]	CNC([NH-])=N[N+](=O)[O-],C[N-]C(N)=N[N+](=O)[O-]	mol8801	CNC(N)=N[N+](=O)[O-]
10.6	AttenGpKa training set	0	-1	N=C(NN)N[N+](=O)[O-]	N=C([N-]N)N[N+](=O)[O-],N=C([N-][N+](=O)[O-])NN,[N-]=C(NN)N[N+](=O)[O-]	mol28009	N=C(NN)N[N+](=O)[O-]
7.5	AttenGpKa training set	2	1	NC(=[NH2+])SCC[NH3+]	N=C(N)SCC[NH3+],NCCSC(N)=[NH2+]	mol28010	N=C(N)SCCN
11.6	AttenGpKa training set	1	0	NC(=[NH2+])c1ccccc1	N=C(N)c1ccccc1	mol3407	N=C(N)c1ccccc1
1.97	AttenGpKa training set	1	0	C/[NH+]=C(\N)[S@](=O)O	C/[NH+]=C(\N)[S@](=O)[O-],C/N=C(\N)[S@](=O)O	mol28011	C/N=C(\N)S(=O)O
12.8	AttenGpKa training set	1	0	C1C[NH+]=C2CCCN2C1	C1CN=C2CCCN2C1	mol28012	C1CN=C2CCCN2C1
6.82	AttenGpKa training set	1	0	O=C1CNC2=[NH+]CCN12	O=C1CNC2=NCCN12	mol7966	O=C1CNC2=NCCN12
11.22	AttenGpKa training set	1	0	C1C[NH+]=C2NCCN2C1	C1CN=C2NCCN2C1	mol7993	C1CN=C2NCCN2C1
9.06	AttenGpKa training set	1	0	CC(=O)N1CCNC1=[NH2+]	CC(=O)N1CCNC1=N	mol6703	CC(=O)N1CCNC1=N
7.96	AttenGpKa training set	1	0	C[NH+]=C1NCC(=O)N1C	CN=C1NCC(=O)N1C	mol6705	CN=C1NCC(=O)N1C
7.48	AttenGpKa training set	1	0	CC(=O)[NH+]=C1NCCN1	CC(=O)N=C1NCCN1	mol6704	CC(=O)N=C1NCCN1
1.74	AttenGpKa training set	2	1	[NH2+]=C1NCCNC(=[NH2+])N1	N=C1NCCNC(=[NH2+])N1	mol28013	N=C1NCCNC(=N)N1
2.88	AttenGpKa training set	2	1	[NH2+]=C1NCCNC(=[NH2+])N1	N=C1NCCNC(=[NH2+])N1	mol28013	N=C1NCCNC(=N)N1
11.34	AttenGpKa training set	0	-1	N=C1NCCNC(=N)N1	N=C1[N-]C(=N)NCCN1,N=C1[N-]CCNC(=N)N1,[N-]=C1NCCNC(=N)N1	mol28013	N=C1NCCNC(=N)N1
11.76	AttenGpKa training set	0	-1	N=C1NCCNC(=N)N1	N=C1[N-]C(=N)NCCN1,N=C1[N-]CCNC(=N)N1,[N-]=C1NCCNC(=N)N1	mol28013	N=C1NCCNC(=N)N1
10.8	AttenGpKa training set	-1	-2	O=[N+]([O-])[N-]c1nc[nH]n1,O=[N+]([O-])Nc1nc[n-]n1	O=[N+]([O-])[N-]c1nc[n-]n1	mol13673	O=[N+]([O-])[N-]c1nc[nH]n1
7.5	AttenGpKa training set	1	0	CNC(NC(C)=O)=[NH+]C	CN=C(NC)NC(C)=O	mol8795	CN=C(NC)NC(C)=O
2.8	AttenGpKa training set	2	1	CN(C)C(=[NH2+])[NH+]=C(N)N	CN(C)C(=[NH2+])N=C(N)N,CN(C)C(=N)[NH+]=C(N)N	mol16211	CN(C)C(=N)N=C(N)N
11.5	AttenGpKa training set	1	0	CN(C)C(=[NH2+])N=C(N)N,CN(C)C(=N)[NH+]=C(N)N	CN(C)C(=N)N=C(N)N	mol16211	CN(C)C(=N)N=C(N)N
13.8	AttenGpKa training set	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
9.0	AttenGpKa training set	2	1	NC(=[NH2+])NCCCC[NH3+]	N=C(N)NCCCC[NH3+],NCCCCNC(N)=[NH2+]	mol28016	N=C(N)NCCCCN
12.5	AttenGpKa training set	0	-1	N=C(N)NCCCCN	N=C([NH-])NCCCCN,N=C(N)[N-]CCCCN,[N-]=C(N)NCCCCN	mol28016	N=C(N)NCCCCN
7.5	AttenGpKa training set	0	-1	N=C(NC=O)N[N+](=O)[O-]	N=C([N-][N+](=O)[O-])NC=O,[N-]=C(NC=O)N[N+](=O)[O-],N=C([N-]C=O)N[N+](=O)[O-]	mol28017	N=C(NC=O)N[N+](=O)[O-]
12.6	AttenGpKa training set	0	-1	CN(N)C(=N)N[N+](=O)[O-]	CN(N)C(=N)[N-][N+](=O)[O-],CN(N)C(=[N-])N[N+](=O)[O-]	mol28018	CN(N)C(=N)N[N+](=O)[O-]
8.0	AttenGpKa training set	2	1	NC(=[NH2+])SCCC[NH3+]	N=C(N)SCCC[NH3+],NCCCSC(N)=[NH2+]	mol28019	N=C(N)SCCCN
12.18	AttenGpKa training set	0	-1	N=C(N)Nc1ccccc1	[N-]=C(N)Nc1ccccc1	mol5790	N=C(N)Nc1ccccc1
10.88	AttenGpKa training set	1	0	NC(=[NH2+])Nc1ccccc1	N=C(N)Nc1ccccc1	mol5790	N=C(N)Nc1ccccc1
7.95	AttenGpKa training set	1	0	NC(=[NH2+])c1ccc(O)cc1	N=C(N)c1ccc(O)cc1,NC(=[NH2+])c1ccc([O-])cc1	mol28020	N=C(N)c1ccc(O)cc1
12.7	AttenGpKa training set	0	-1	N=C(N)c1ccc(O)cc1,NC(=[NH2+])c1ccc([O-])cc1	[N-]=C(N)c1ccc(O)cc1,N=C([NH-])c1ccc(O)cc1,N=C(N)c1ccc([O-])cc1	mol28020	N=C(N)c1ccc(O)cc1
8.15	AttenGpKa training set	1	0	O=C1CNC2=[NH+]CCCN12	O=C1CNC2=NCCCN12	mol7991	O=C1CNC2=NCCCN12
8.25	AttenGpKa training set	1	0	O=C1CC[NH+]=C2NCCN12	O=C1CCN=C2NCCN12	mol7992	O=C1CCN=C2NCCN12
11.26	AttenGpKa training set	1	0	C1CCN2CCNC2=[NH+]C1	C1CCN2CCNC2=NC1	mol7964	C1CCN2CCNC2=NC1
14.85	AttenGpKa training set	0	-1	C1CN=C2NCCCN2C1	C1CN=C2[N-]CCCN2C1	mol8002	C1CN=C2NCCCN2C1
9.48	AttenGpKa training set	1	0	CNC1=[NH+]CCC(=O)N1C	CNC1=NCCC(=O)N1C	mol7523	CNC1=NCCC(=O)N1C
9.3	AttenGpKa training set	0	-1	C#CCNC(=N)N[N+](=O)[O-]	C#CCNC(=[N-])N[N+](=O)[O-],C#CC[N-]C(=N)N[N+](=O)[O-],C#CCNC(=N)[N-][N+](=O)[O-]	mol28023	C#CCNC(=N)N[N+](=O)[O-]
8.93	AttenGpKa training set	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
7.73	AttenGpKa training set	0	-1	CN(N=O)C(=N)N[N+](=O)[O-]	CN(N=O)C(=[N-])N[N+](=O)[O-],CN(N=O)C(=N)[N-][N+](=O)[O-]	mol28024	CN(N=O)C(=N)N[N+](=O)[O-]
7.3	AttenGpKa training set	1	0	COC(=[NH2+])Nc1ccccc1	COC(=N)Nc1ccccc1	mol28026	COC(=N)Nc1ccccc1
10.82	AttenGpKa training set	1	0	N/C(C[OH2+])=N\c1ccccc1,N/C(CO)=[NH+]\c1ccccc1	N/C(CO)=N\c1ccccc1	mol28027	N/C(CO)=N\c1ccccc1
5.84	AttenGpKa training set	1	0	CSC(=[NH2+])c1ccccc1	CSC(=N)c1ccccc1	mol13037	CSC(=N)c1ccccc1
11.22	AttenGpKa training set	-1	-2	C/N=C(\N)[P@](=O)([O-])OC,C/N=C(\[NH-])[P@](=O)(O)OC	C/N=C(\[NH-])[P@](=O)([O-])OC	mol28028	C/N=C(\N)P(=O)(O)OC
12.6	AttenGpKa training set	1	0	C1CCC2=[NH+]CCCN2CC1	C1CCC2=NCCCN2CC1	mol28029	C1CCC2=NCCCN2CC1
14.0	AttenGpKa training set	1	0	CN1CCCN2CCC[NH+]=C12	CN1CCCN2CCCN=C12	mol28030	CN1CCCN2CCCN=C12
6.47	AttenGpKa training set	0	-1	N=C(N[N+](=O)[O-])n1cncn1	N=C([N-][N+](=O)[O-])n1cncn1,[N-]=C(N[N+](=O)[O-])n1cncn1	mol28032	N=C(N[N+](=O)[O-])n1cncn1
11.65	AttenGpKa training set	0	-1	N#CCCNC(=N)N[N+](=O)[O-]	N#CCCNC(=N)[N-][N+](=O)[O-],N#CCC[N-]C(=N)N[N+](=O)[O-],N#CCCNC(=[N-])N[N+](=O)[O-]	mol28034	N#CCCNC(=N)N[N+](=O)[O-]
9.1	AttenGpKa training set	1	0	C/N=C(/N(C)C)N(C)C(C)=[OH+],C/[NH+]=C(/N(C)C)N(C)C(C)=O	C/N=C(/N(C)C)N(C)C(C)=O	mol28035	C/N=C(/N(C)C)N(C)C(C)=O
7.5	AttenGpKa training set	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
10.05	AttenGpKa training set	1	0	c1ccc(NC2=[NH+]CCN2)cc1	c1ccc(NC2=NCCN2)cc1	mol17920	c1ccc(NC2=NCCN2)cc1
7.14	AttenGpKa training set	1	0	CSC(=[NH2+])Nc1ccccc1	CSC(=N)Nc1ccccc1	mol14152	CSC(=N)Nc1ccccc1
14.3	AttenGpKa training set	1	0	CN(C)C(=[NH+]C(C)(C)C)N(C)C	CN(C)C(=NC(C)(C)C)N(C)C	mol28037	CN(C)C(=NC(C)(C)C)N(C)C
10.23	AttenGpKa training set	1	0	Cc1ccccc1[NH+]=C1NCCN1	Cc1ccccc1N=C1NCCN1	mol20661	Cc1ccccc1N=C1NCCN1
11.9	AttenGpKa training set	1	0	NC(=[NH2+])N1CCc2ccccc2C1	N=C(N)N1CCc2ccccc2C1	mol28038	N=C(N)N1CCc2ccccc2C1
10.6	AttenGpKa training set	1	0	CNC(NC)=[NH+]Cc1ccccc1	CNC(=NCc1ccccc1)NC	mol28041	CNC(=NCc1ccccc1)NC
10.5	AttenGpKa training set	0	-1	N=C(Nc1ccccc1)N[N+](=O)[O-]	[N-]=C(Nc1ccccc1)N[N+](=O)[O-],N=C([N-][N+](=O)[O-])Nc1ccccc1,N=C([N-]c1ccccc1)N[N+](=O)[O-]	mol28043	N=C(Nc1ccccc1)N[N+](=O)[O-]
10.7	AttenGpKa training set	0	-1	N=C(Nc1ccccn1)N[N+](=O)[O-]	N=C([N-]c1ccccn1)N[N+](=O)[O-],[N-]=C(Nc1ccccn1)N[N+](=O)[O-],N=C([N-][N+](=O)[O-])Nc1ccccn1	mol28044	N=C(Nc1ccccn1)N[N+](=O)[O-]
-0.31	AttenGpKa training set	1	0	CCO[P@](O)(=[OH+])N/C(N)=N/C,CCO[P@@](=O)(O)N/C(N)=[NH+]/C	CCO[P@@](=O)(O)N/C(N)=N/C,CCO[P@@](=O)([O-])N/C(N)=[NH+]/C	mol28045	CCOP(=O)(O)N/C(N)=N/C
7.4	AttenGpKa training set	0	-1	CCO[P@@](=O)(O)N/C(N)=N/C,CCO[P@@](=O)([O-])N/C(N)=[NH+]/C	CCO[P@@](=O)(O)[N-]/C(N)=N/C,CCO[P@@](=O)(O)N/C([NH-])=N/C,CCO[P@@](=O)([O-])N/C(N)=N/C	mol28045	CCOP(=O)(O)N/C(N)=N/C
10.53	AttenGpKa training set	1	0	Cc1cccc(C)c1[NH+]=C1NCCN1	Cc1cccc(C)c1N=C1NCCN1	mol17911	Cc1cccc(C)c1N=C1NCCN1
10.56	AttenGpKa training set	1	0	Cc1ccc([NH+]=C2NCCN2)c(C)c1	Cc1ccc(N=C2NCCN2)c(C)c1	mol17919	Cc1ccc(N=C2NCCN2)c(C)c1
11.2	AttenGpKa training set	0	-1	CCOC(=O)CNC(=N)N[N+](=O)[O-]	CCOC(=O)CNC(=N)[N-][N+](=O)[O-],CCOC(=O)C[N-]C(=N)N[N+](=O)[O-],CCOC(=O)CNC(=[N-])N[N+](=O)[O-]	mol28046	CCOC(=O)CNC(=N)N[N+](=O)[O-]
7.02	AttenGpKa training set	1	0	CC(=O)c1ccc(/[NH+]=C/N(C)C)cc1,CC(=[OH+])c1ccc(/N=C/N(C)C)cc1	CC(=O)c1ccc(/N=C/N(C)C)cc1	mol28047	CC(=O)c1ccc(/N=C/N(C)C)cc1
11.975	AttenGpKa training set	1	0	CN(C)C(=[NH+]c1ccccc1)N(C)C	CN(C)C(=Nc1ccccc1)N(C)C	mol28049	CN(C)C(=Nc1ccccc1)N(C)C
10.49	AttenGpKa training set	1	0	CN(C)C(=[NH+]c1ccccn1)N(C)C,CN(C)C(=Nc1cccc[nH+]1)N(C)C	CN(C)C(=Nc1ccccn1)N(C)C	mol28053	CN(C)C(=Nc1ccccn1)N(C)C
7.73	AttenGpKa training set	1	0	Oc1cccc(O)c1[NH+]=C1NCCN1	Oc1cccc(O)c1N=C1NCCN1,[O-]c1cccc(O)c1[NH+]=C1NCCN1	mol28054	Oc1cccc(O)c1N=C1NCCN1
9.98	AttenGpKa training set	1	0	Cc1ccc(F)cc1NC1=[NH+]CCN1	Cc1ccc(F)cc1NC1=NCCN1	mol28055	Cc1ccc(F)cc1NC1=NCCN1
12.0	AttenGpKa training set	0	-1	N=C(NCc1ccccc1)N[N+](=O)[O-]	[N-]=C(NCc1ccccc1)N[N+](=O)[O-],N=C([N-][N+](=O)[O-])NCc1ccccc1,N=C([N-]Cc1ccccc1)N[N+](=O)[O-]	mol28056	N=C(NCc1ccccc1)N[N+](=O)[O-]
10.85	AttenGpKa training set	0	-1	Cc1ccc(NC(=N)N[N+](=O)[O-])cc1	Cc1ccc(NC(=[N-])N[N+](=O)[O-])cc1,Cc1ccc(NC(=N)[N-][N+](=O)[O-])cc1,Cc1ccc([N-]C(=N)N[N+](=O)[O-])cc1	mol28057	Cc1ccc(NC(=N)N[N+](=O)[O-])cc1
9.15	AttenGpKa training set	1	0	Clc1ccccc1[NH+]=C1NCCN1	Clc1ccccc1N=C1NCCN1	mol20658	Clc1ccccc1N=C1NCCN1
9.15	AttenGpKa training set	1	0	N/C(=[NH+]\c1ccccc1)c1ccccc1	N/C(=N\c1ccccc1)c1ccccc1	mol28059	N/C(=N\c1ccccc1)c1ccccc1
8.18	AttenGpKa training set	1	0	Fc1cccc(F)c1[NH+]=C1NCCN1	Fc1cccc(F)c1N=C1NCCN1	mol17925	Fc1cccc(F)c1N=C1NCCN1
10.78	AttenGpKa training set	1	0	Cc1cc(C)c([NH+]=C2NCCN2)c(C)c1	Cc1cc(C)c(N=C2NCCN2)c(C)c1	mol20657	Cc1cc(C)c(N=C2NCCN2)c(C)c1
8.6	AttenGpKa training set	0	-1	N#Cc1ccc(NC(=N)N[N+](=O)[O-])cc1	N#Cc1ccc(NC(=[N-])N[N+](=O)[O-])cc1,N#Cc1ccc(NC(=N)[N-][N+](=O)[O-])cc1,N#Cc1ccc([N-]C(=N)N[N+](=O)[O-])cc1	mol28062	N#Cc1ccc(NC(=N)N[N+](=O)[O-])cc1
12.3	AttenGpKa training set	1	0	CN/C(=[NH+]\c1c(C)cccc1C)N(C)C	CN/C(=N\c1c(C)cccc1C)N(C)C	mol28063	CN/C(=N\c1c(C)cccc1C)N(C)C
12.28	AttenGpKa training set	1	0	Cc1ccccc1[NH+]=C(N(C)C)N(C)C	Cc1ccccc1N=C(N(C)C)N(C)C	mol28065	Cc1ccccc1N=C(N(C)C)N(C)C
12.25	AttenGpKa training set	1	0	Cc1cccc([NH+]=C(N(C)C)N(C)C)c1	Cc1cccc(N=C(N(C)C)N(C)C)c1	mol28066	Cc1cccc(N=C(N(C)C)N(C)C)c1
12.37	AttenGpKa training set	1	0	Cc1ccc([NH+]=C(N(C)C)N(C)C)cc1	Cc1ccc(N=C(N(C)C)N(C)C)cc1	mol28067	Cc1ccc(N=C(N(C)C)N(C)C)cc1
10.8	AttenGpKa training set	1	0	Cc1ccc(N=C(N(C)C)N(C)C)[nH+]c1,Cc1ccc([NH+]=C(N(C)C)N(C)C)nc1	Cc1ccc(N=C(N(C)C)N(C)C)nc1	mol28068	Cc1ccc(N=C(N(C)C)N(C)C)nc1
12.19	AttenGpKa training set	1	0	CN/C(=[NH+]\c1ccccc1OC)N(C)C	CN/C(=N\c1ccccc1OC)N(C)C	mol28069	CN/C(=N\c1ccccc1OC)N(C)C
8.1	AttenGpKa training set	0	-1	N=C(NC(=O)c1ccccc1)N[N+](=O)[O-]	[N-]=C(NC(=O)c1ccccc1)N[N+](=O)[O-],N=C([N-]C(=O)c1ccccc1)N[N+](=O)[O-],N=C([N-][N+](=O)[O-])NC(=O)c1ccccc1	mol28071	N=C(NC(=O)c1ccccc1)N[N+](=O)[O-]
11.46	AttenGpKa training set	0	-1	C[C@H](NC(=N)N[N+](=O)[O-])c1ccccc1	C[C@H](NC(=[N-])N[N+](=O)[O-])c1ccccc1,C[C@H](NC(=N)[N-][N+](=O)[O-])c1ccccc1,C[C@H]([N-]C(=N)N[N+](=O)[O-])c1ccccc1	mol28072	CC(NC(=N)N[N+](=O)[O-])c1ccccc1
12.25	AttenGpKa training set	0	-1	N=C(NCCc1ccccc1)N[N+](=O)[O-]	N=C([N-]CCc1ccccc1)N[N+](=O)[O-],N=C([N-][N+](=O)[O-])NCCc1ccccc1,[N-]=C(NCCc1ccccc1)N[N+](=O)[O-]	mol28073	N=C(NCCc1ccccc1)N[N+](=O)[O-]
9.5	AttenGpKa training set	1	0	Cc1ccc(Cl)cc1[NH+]=C1NCCN1	Cc1ccc(Cl)cc1N=C1NCCN1	mol17918	Cc1ccc(Cl)cc1N=C1NCCN1
9.4	AttenGpKa training set	1	0	Cc1cccc(Cl)c1[NH+]=C1NCCN1	Cc1cccc(Cl)c1N=C1NCCN1	mol17910	Cc1cccc(Cl)c1N=C1NCCN1
9.99	AttenGpKa training set	1	0	Cc1cc(Cl)ccc1[NH+]=C1NCCN1	Cc1cc(Cl)ccc1N=C1NCCN1	mol17915	Cc1cc(Cl)ccc1N=C1NCCN1
9.41	AttenGpKa training set	1	0	Cc1ccc([NH+]=C2NCCN2)c(Cl)c1	Cc1ccc(N=C2NCCN2)c(Cl)c1	mol17927	Cc1ccc(N=C2NCCN2)c(Cl)c1
9.8	AttenGpKa training set	0	-1	COc1cccc(NC(=N)N[N+](=O)[O-])c1	COc1cccc(NC(=N)[N-][N+](=O)[O-])c1,COc1cccc(NC(=[N-])N[N+](=O)[O-])c1,COc1cccc([N-]C(=N)N[N+](=O)[O-])c1	mol28075	COc1cccc(NC(=N)N[N+](=O)[O-])c1
10.7	AttenGpKa training set	0	-1	COc1ccc(NC(=N)N[N+](=O)[O-])cc1	COc1ccc(NC(=[N-])N[N+](=O)[O-])cc1,COc1ccc([N-]C(=N)N[N+](=O)[O-])cc1,COc1ccc(NC(=N)[N-][N+](=O)[O-])cc1	mol28076	COc1ccc(NC(=N)N[N+](=O)[O-])cc1
8.3	AttenGpKa training set	1	0	CC(Nc1ccccc1)=[NH+]c1ccccc1	CC(=Nc1ccccc1)Nc1ccccc1	mol3370	CC(=Nc1ccccc1)Nc1ccccc1
9.4	AttenGpKa training set	1	0	Cc1ccc(NC(=[NH2+])c2ccccc2)cc1	Cc1ccc(NC(=N)c2ccccc2)cc1	mol28077	Cc1ccc(NC(=N)c2ccccc2)cc1
10.02	AttenGpKa training set	1	0	[NH2+]=C(Nc1ccccc1)Nc1ccccc1	N=C(Nc1ccccc1)Nc1ccccc1	mol14591	N=C(Nc1ccccc1)Nc1ccccc1
8.01	AttenGpKa training set	1	0	Fc1cccc(Cl)c1[NH+]=C1NCCN1	Fc1cccc(Cl)c1N=C1NCCN1	mol20655	Fc1cccc(Cl)c1N=C1NCCN1
9.7	AttenGpKa training set	0	-1	N=C(Nc1ccc(Cl)cc1)N[N+](=O)[O-]	[N-]=C(Nc1ccc(Cl)cc1)N[N+](=O)[O-],N=C([N-]c1ccc(Cl)cc1)N[N+](=O)[O-],N=C([N-][N+](=O)[O-])Nc1ccc(Cl)cc1	mol28078	N=C(Nc1ccc(Cl)cc1)N[N+](=O)[O-]
10.95	AttenGpKa training set	1	0	CN(C)C(=Nc1ccc(C#[NH+])cc1)N(C)C,CN(C)C(=[NH+]c1ccc(C#N)cc1)N(C)C	CN(C)C(=Nc1ccc(C#N)cc1)N(C)C	mol28079	CN(C)C(=Nc1ccc(C#N)cc1)N(C)C
10.61	AttenGpKa training set	1	0	CCc1cccc(CC)c1NC1=[NH+]CCN1	CCc1cccc(CC)c1NC1=NCCN1	mol17912	CCc1cccc(CC)c1NC1=NCCN1
12.5	AttenGpKa training set	1	0	Cc1ccc([NH+]=C(N(C)C)N(C)C)c(C)c1	Cc1ccc(N=C(N(C)C)N(C)C)c(C)c1	mol28080	Cc1ccc(N=C(N(C)C)N(C)C)c(C)c1
11.5	AttenGpKa training set	0	-1	Cc1ccc(C(=O)NC(=N)N(C)N=O)cc1	Cc1ccc(C(=O)[N-]C(=N)N(C)N=O)cc1,Cc1ccc(C(=O)NC(=[N-])N(C)N=O)cc1	mol28081	Cc1ccc(C(=O)NC(=N)N(C)N=O)cc1
10.92	AttenGpKa training set	1	0	Cc1cc(C)[nH+]c(N=C(N(C)C)N(C)C)c1,Cc1cc(C)nc([NH+]=C(N(C)C)N(C)C)c1	Cc1cc(C)nc(N=C(N(C)C)N(C)C)c1	mol28082	Cc1cc(C)nc(N=C(N(C)C)N(C)C)c1
11.96	AttenGpKa training set	1	0	COc1cccc([NH+]=C(N(C)C)N(C)C)c1	COc1cccc(N=C(N(C)C)N(C)C)c1	mol28083	COc1cccc(N=C(N(C)C)N(C)C)c1
12.57	AttenGpKa training set	1	0	COc1ccc([NH+]=C(N(C)C)N(C)C)cc1	COc1ccc(N=C(N(C)C)N(C)C)cc1	mol28084	COc1ccc(N=C(N(C)C)N(C)C)cc1
9.59	AttenGpKa training set	1	0	Cc1cc(C)c([NH+]=C2NCCN2)c(Cl)c1	Cc1cc(C)c(N=C2NCCN2)c(Cl)c1	mol20662	Cc1cc(C)c(N=C2NCCN2)c(Cl)c1
10.25	AttenGpKa training set	1	0	Cc1cc(Cl)cc(C)c1[NH+]=C1NCCN1	Cc1cc(Cl)cc(C)c1N=C1NCCN1	mol20660	Cc1cc(Cl)cc(C)c1N=C1NCCN1
10.7	AttenGpKa training set	0	-1	CN(C)c1ccc(NC(=N)N[N+](=O)[O-])cc1	CN(C)c1ccc([N-]C(=N)N[N+](=O)[O-])cc1,CN(C)c1ccc(NC(=N)[N-][N+](=O)[O-])cc1,CN(C)c1ccc(NC(=[N-])N[N+](=O)[O-])cc1	mol28085	CN(C)c1ccc(NC(=N)N[N+](=O)[O-])cc1
11.7	AttenGpKa training set	1	0	CN(C)C(=[NH+]c1ccc(Cl)cc1)N(C)C	CN(C)C(=Nc1ccc(Cl)cc1)N(C)C	mol28086	CN(C)C(=Nc1ccc(Cl)cc1)N(C)C
11.16	AttenGpKa training set	1	0	CN(C)C(=[NH+]c1ccccc1Cl)N(C)C	CN(C)C(=Nc1ccccc1Cl)N(C)C	mol28087	CN(C)C(=Nc1ccccc1Cl)N(C)C
11.47	AttenGpKa training set	1	0	CN(C)C(=[NH+]c1cccc(Cl)c1)N(C)C	CN(C)C(=Nc1cccc(Cl)c1)N(C)C	mol28088	CN(C)C(=Nc1cccc(Cl)c1)N(C)C
10.19	AttenGpKa training set	1	0	CN(C)C(=Nc1ccc(Cl)c[nH+]1)N(C)C,CN(C)C(=[NH+]c1ccc(Cl)cn1)N(C)C	CN(C)C(=Nc1ccc(Cl)cn1)N(C)C	mol28090	CN(C)C(=Nc1ccc(Cl)cn1)N(C)C
9.55	AttenGpKa training set	1	0	COc1ccc(/[NH+]=C(\N)c2ccccc2)cc1	COc1ccc(/N=C(\N)c2ccccc2)cc1	mol28091	COc1ccc(/N=C(\N)c2ccccc2)cc1
8.12	AttenGpKa training set	1	0	Clc1cccc(Cl)c1[NH+]=c1[nH]cc[nH]1	Clc1cccc(Cl)c1N=c1[nH]cc[nH]1	mol28092	Clc1cccc(Cl)c1N=c1[nH]cc[nH]1
8.55	AttenGpKa training set	1	0	Clc1cccc([NH+]=C2NCCN2)c1Cl	Clc1cccc(N=C2NCCN2)c1Cl	mol20651	Clc1cccc(N=C2NCCN2)c1Cl
8.73	AttenGpKa training set	1	0	Clc1ccc([NH+]=C2NCCN2)c(Cl)c1	Clc1ccc(N=C2NCCN2)c(Cl)c1	mol17916	Clc1ccc(N=C2NCCN2)c(Cl)c1
8.5	AttenGpKa training set	1	0	Clc1ccc(Cl)c([NH+]=C2NCCN2)c1	Clc1ccc(Cl)c(N=C2NCCN2)c1	mol17908	Clc1ccc(Cl)c(N=C2NCCN2)c1
8.095	AttenGpKa training set	1	0	Clc1cccc(Cl)c1NC1=[NH+]CCN1	Clc1cccc(Cl)c1NC1=NCCN1	mol502	Clc1cccc(Cl)c1NC1=NCCN1
8.05	AttenGpKa training set	1	0	Clc1cccc(Cl)c1NC1=[NH+]CCN1	Clc1cccc(Cl)c1NC1=NCCN1	mol502	Clc1cccc(Cl)c1NC1=NCCN1
8.7	AttenGpKa training set	1	0	N=C(N)NC(=O)c1nc(Cl)c([NH3+])nc1N,NC(=[NH2+])NC(=O)c1nc(Cl)c(N)nc1N,N=C(N)NC(=O)c1nc(Cl)c(N)[nH+]c1N,N=C(N)NC(=O)c1nc(Cl)c(N)nc1[NH3+],N=C(N)NC(=O)c1[nH+]c(Cl)c(N)nc1N	N=C(N)NC(=O)c1nc(Cl)c(N)nc1N	mol16403	N=C(N)NC(=O)c1nc(Cl)c(N)nc1N
8.8	AttenGpKa training set	1	0	N/C(=[NH+]\c1ccc(Cl)cc1)c1ccccc1	N/C(=N\c1ccc(Cl)cc1)c1ccccc1	mol28094	N/C(=N\c1ccc(Cl)cc1)c1ccccc1
12.3	AttenGpKa training set	1	0	CCc1cccc(CC)c1/[NH+]=C(\NC)N(C)C	CCc1cccc(CC)c1/N=C(\NC)N(C)C	mol28095	CCc1cccc(CC)c1/N=C(\NC)N(C)C
9.78	AttenGpKa training set	1	0	CN(C)C(=[NH+]c1ccc([N+](=O)[O-])cc1)N(C)C	CN(C)C(=Nc1ccc([N+](=O)[O-])cc1)N(C)C	mol28097	CN(C)C(=Nc1ccc([N+](=O)[O-])cc1)N(C)C
8.56	AttenGpKa training set	1	0	CN(C)C(=Nc1ccc([N+](=O)[O-])c[nH+]1)N(C)C,CN(C)C(=[NH+]c1ccc([N+](=O)[O-])cn1)N(C)C	CN(C)C(=Nc1ccc([N+](=O)[O-])cn1)N(C)C	mol28098	CN(C)C(=Nc1ccc([N+](=O)[O-])cn1)N(C)C
10.8	AttenGpKa training set	1	0	Cc1ccc(S(=O)(=O)NCCC(N)=[NH2+])cc1,Cc1ccc(S(=O)(=O)[NH2+]CCC(=N)N)cc1	Cc1ccc(S(=O)(=O)NCCC(=N)N)cc1	mol14479	Cc1ccc(S(=O)(=O)NCCC(=N)N)cc1
9.49	AttenGpKa training set	1	0	Cc1ccc(S(=O)(=O)NCCC(N)=[NH2+])cc1,Cc1ccc(S(=O)(=O)[NH2+]CCC(=N)N)cc1	Cc1ccc(S(=O)(=O)NCCC(=N)N)cc1	mol14479	Cc1ccc(S(=O)(=O)NCCC(=N)N)cc1
10.9	AttenGpKa training set	1	0	CN(C)C(=Nc1cccc2[nH+]cccc12)N(C)C,CN(C)C(=[NH+]c1cccc2ncccc12)N(C)C	CN(C)C(=Nc1cccc2ncccc12)N(C)C	mol28102	CN(C)C(=Nc1cccc2ncccc12)N(C)C
10.83	AttenGpKa training set	1	0	CN(C)C(=Nc1ccc2c[nH+]ccc2c1)N(C)C,CN(C)C(=[NH+]c1ccc2cnccc2c1)N(C)C	CN(C)C(=Nc1ccc2cnccc2c1)N(C)C	mol28103	CN(C)C(=Nc1ccc2cnccc2c1)N(C)C
11.74	AttenGpKa training set	1	0	CN(C)C(=[NH+]c1nccc2ccccc12)N(C)C,CN(C)C(=Nc1[nH+]ccc2ccccc12)N(C)C	CN(C)C(=Nc1nccc2ccccc12)N(C)C	mol28104	CN(C)C(=Nc1nccc2ccccc12)N(C)C
11.22	AttenGpKa training set	1	0	CN(C)C(=Nc1ccc2[nH+]cccc2c1)N(C)C,CN(C)C(=[NH+]c1ccc2ncccc2c1)N(C)C	CN(C)C(=Nc1ccc2ncccc2c1)N(C)C	mol28106	CN(C)C(=Nc1ccc2ncccc2c1)N(C)C
10.32	AttenGpKa training set	1	0	CN(C)C(=Nc1c[nH+]c2ccccc2c1)N(C)C,CN(C)C(=[NH+]c1cnc2ccccc2c1)N(C)C	CN(C)C(=Nc1cnc2ccccc2c1)N(C)C	mol28107	CN(C)C(=Nc1cnc2ccccc2c1)N(C)C
9.03	AttenGpKa training set	1	0	Cc1cc(Cl)cc(Cl)c1[NH+]=C1NCCN1	Cc1cc(Cl)cc(Cl)c1N=C1NCCN1	mol20664	Cc1cc(Cl)cc(Cl)c1N=C1NCCN1
8.29	AttenGpKa training set	1	0	Cc1cc(Cl)c([NH+]=C2NCCN2)c(Cl)c1	Cc1cc(Cl)c(N=C2NCCN2)c(Cl)c1	mol20665	Cc1cc(Cl)c(N=C2NCCN2)c(Cl)c1
12.54	AttenGpKa training set	1	0	COc1ccc([NH+]=C(N(C)C)N(C)C)c(OC)c1	COc1ccc(N=C(N(C)C)N(C)C)c(OC)c1	mol28110	COc1ccc(N=C(N(C)C)N(C)C)c(OC)c1
6.7	AttenGpKa training set	1	0	CN/C(=N/CCSCc1[nH+]c[nH]c1C)NC#N,CN/C(NC#N)=[NH+]/CCSCc1nc[nH]c1C	CN/C(=N/CCSCc1nc[nH]c1C)NC#N	mol587	CN/C(=N/CCSCc1nc[nH]c1C)NC#N
11.5	AttenGpKa training set	1	0	Cc1ccc(S(=O)(=O)[NH+](C)CCC(=N)N)cc1,Cc1ccc(S(=O)(=O)N(C)CCC(N)=[NH2+])cc1	Cc1ccc(S(=O)(=O)N(C)CCC(=N)N)cc1	mol15267	Cc1ccc(S(=O)(=O)N(C)CCC(=N)N)cc1
11.9	AttenGpKa training set	0	-1	CNC(=N)CCNS(=O)(=O)c1ccc(C)cc1	CNC(=[N-])CCNS(=O)(=O)c1ccc(C)cc1,CNC(=N)CC[N-]S(=O)(=O)c1ccc(C)cc1	mol15268	CNC(=N)CCNS(=O)(=O)c1ccc(C)cc1
10.2	AttenGpKa training set	1	0	CNC(=N)CC[NH2+]S(=O)(=O)c1ccc(C)cc1,CNC(=[NH2+])CCNS(=O)(=O)c1ccc(C)cc1	CNC(=N)CCNS(=O)(=O)c1ccc(C)cc1	mol15268	CNC(=N)CCNS(=O)(=O)c1ccc(C)cc1
11.6	AttenGpKa training set	0	-1	Cc1ccc(S(=O)(=O)NC(=N)N(C)N=O)cc1	Cc1ccc(S(=O)(=O)[N-]C(=N)N(C)N=O)cc1,Cc1ccc(S(=O)(=O)NC(=[N-])N(C)N=O)cc1	mol28112	Cc1ccc(S(=O)(=O)NC(=N)N(C)N=O)cc1
10.45	AttenGpKa training set	1	0	Cc1cc(N=C(N(C)C)N(C)C)c2ccccc2[nH+]1,Cc1cc([NH+]=C(N(C)C)N(C)C)c2ccccc2n1	Cc1cc(N=C(N(C)C)N(C)C)c2ccccc2n1	mol28113	Cc1cc(N=C(N(C)C)N(C)C)c2ccccc2n1
8.57	AttenGpKa training set	1	0	COc1cc(Cl)c([NH+]=C2NCCN2)c(Cl)c1	COc1cc(Cl)c(N=C2NCCN2)c(Cl)c1	mol20649	COc1cc(Cl)c(N=C2NCCN2)c(Cl)c1
10.46	AttenGpKa training set	1	0	CN(C)C(=[NH+]c1ccc(Cl)cc1Cl)N(C)C	CN(C)C(=Nc1ccc(Cl)cc1Cl)N(C)C	mol28115	CN(C)C(=Nc1ccc(Cl)cc1Cl)N(C)C
10.14	AttenGpKa training set	1	0	CN(C)C(=[NH+]c1cc(Cl)ccc1Cl)N(C)C	CN(C)C(=Nc1cc(Cl)ccc1Cl)N(C)C	mol28116	CN(C)C(=Nc1cc(Cl)ccc1Cl)N(C)C
11.36	AttenGpKa training set	1	0	CN(C)C(=[NH+]c1ccc(C(F)(F)F)cc1)N(C)C	CN(C)C(=Nc1ccc(C(F)(F)F)cc1)N(C)C	mol28117	CN(C)C(=Nc1ccc(C(F)(F)F)cc1)N(C)C
12.6	AttenGpKa training set	1	0	CN/C(=[NH+]\c1c(C(C)C)cccc1C(C)C)N(C)C	CN/C(=N\c1c(C(C)C)cccc1C(C)C)N(C)C	mol28121	CN/C(=N\c1c(C(C)C)cccc1C(C)C)N(C)C
7.355	AttenGpKa training set	1	0	Clc1cc(Cl)c([NH+]=C2NCCN2)c(Cl)c1	Clc1cc(Cl)c(N=C2NCCN2)c(Cl)c1	mol17921	Clc1cc(Cl)c(N=C2NCCN2)c(Cl)c1
10.21	AttenGpKa training set	1	0	Cc1cc(Br)cc(C)c1[NH+]=C1NCCN1	Cc1cc(Br)cc(C)c1N=C1NCCN1	mol20659	Cc1cc(Br)cc(C)c1N=C1NCCN1
10.97	AttenGpKa training set	1	0	CN(C)C(=[NH+]c1ccccc1Br)N(C)C	CN(C)C(=Nc1ccccc1Br)N(C)C	mol28124	CN(C)C(=Nc1ccccc1Br)N(C)C
11.535	AttenGpKa training set	1	0	CN(C)C(=[NH+]c1cccc(Br)c1)N(C)C	CN(C)C(=Nc1cccc(Br)c1)N(C)C	mol28125	CN(C)C(=Nc1cccc(Br)c1)N(C)C
11.4	AttenGpKa training set	0	-1	Cc1ccc(S(=O)(=O)NCCC(=N)N(C)C)cc1	Cc1ccc(S(=O)(=O)NCCC(=[N-])N(C)C)cc1,Cc1ccc(S(=O)(=O)[N-]CCC(=N)N(C)C)cc1	mol14880	Cc1ccc(S(=O)(=O)NCCC(=N)N(C)C)cc1
10.18	AttenGpKa training set	1	0	CN(C)C(=[NH+]c1ccc(Br)cn1)N(C)C,CN(C)C(=Nc1ccc(Br)c[nH+]1)N(C)C	CN(C)C(=Nc1ccc(Br)cn1)N(C)C	mol28126	CN(C)C(=Nc1ccc(Br)cn1)N(C)C
7.93	AttenGpKa training set	1	0	Clc1cccc(Br)c1[NH+]=C1NCCN1	Clc1cccc(Br)c1N=C1NCCN1	mol20654	Clc1cccc(Br)c1N=C1NCCN1
6.86	AttenGpKa training set	1	0	O=[N+]([O-])c1cc(Cl)c([NH+]=C2NCCN2)c(Cl)c1	O=[N+]([O-])c1cc(Cl)c(N=C2NCCN2)c(Cl)c1	mol20652	O=[N+]([O-])c1cc(Cl)c(N=C2NCCN2)c(Cl)c1
8.7	AttenGpKa training set	1	0	[NH2+]=C(Nc1ccc(Br)cc1)c1ccccc1	N=C(Nc1ccc(Br)cc1)c1ccccc1	mol28132	N=C(Nc1ccc(Br)cc1)c1ccccc1
10.4	AttenGpKa training set	1	0	N=C(N)Oc1ccc(Oc2ccc(OC(N)=[NH2+])cc2)cc1	N=C(N)Oc1ccc(Oc2ccc(OC(=N)N)cc2)cc1	mol16073	N=C(N)Oc1ccc(Oc2ccc(OC(=N)N)cc2)cc1
9.1	AttenGpKa training set	1	0	c1ccc(NC(Nc2ccccc2)=[NH+]c2ccccc2)cc1	c1ccc(N=C(Nc2ccccc2)Nc2ccccc2)cc1	mol15044	c1ccc(N=C(Nc2ccccc2)Nc2ccccc2)cc1
9.3	AttenGpKa training set	0	-1	O=[N+]([O-])N/C(=N\c1ccccc1)NCCNc1ccccc1	O=[N+]([O-])N/C(=N\c1ccccc1)[N-]CCNc1ccccc1,O=[N+]([O-])[N-]/C(=N\c1ccccc1)NCCNc1ccccc1	mol28135	O=[N+]([O-])N/C(=N\c1ccccc1)NCCNc1ccccc1
7.72	AttenGpKa training set	1	0	Clc1cc(Br)cc(Cl)c1[NH+]=C1NCCN1	Clc1cc(Br)cc(Cl)c1N=C1NCCN1	mol20663	Clc1cc(Br)cc(Cl)c1N=C1NCCN1
8.0	AttenGpKa training set	1	0	Brc1cccc(Br)c1[NH+]=C1NCCN1	Brc1cccc(Br)c1N=C1NCCN1	mol17914	Brc1cccc(Br)c1N=C1NCCN1
6.84	AttenGpKa training set	1	0	NC(N)=Nc1nc(CSCC/C(N)=N/S([NH3+])(=O)=O)cs1,NC(N)=Nc1nc(CSCC/C(N)=[NH+]/S(N)(=O)=O)cs1,NC(N)=Nc1[nH+]c(CSCC/C(N)=N/S(N)(=O)=O)cs1,NC(N)=[NH+]c1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1	NC(N)=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1	mol16286	NC(N)=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1
11.32	AttenGpKa training set	-1	-2	[NH-]S(=O)(=O)/N=C(\N)CCSCc1csc(N=C(N)N)n1	[NH-]C([NH-])=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1,[NH-]/C(CCSCc1csc(N=C(N)N)n1)=N\S([NH-])(=O)=O,[NH-]C(N)=Nc1nc(CSCC/C(N)=N/S([NH-])(=O)=O)cs1,[NH-]C(N)=Nc1nc(CSCC/C([NH-])=N/S(N)(=O)=O)cs1	mol16286	NC(N)=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1
10.71	AttenGpKa training set	1	0	c1cc(NC2=NCCN2)ccc1CCc1ccc(NC2=[NH+]CCN2)cc1	c1cc(NC2=NCCN2)ccc1CCc1ccc(NC2=NCCN2)cc1	mol18469	c1cc(NC2=NCCN2)ccc1CCc1ccc(NC2=NCCN2)cc1
9.29	AttenGpKa training set	1	0	O=C(Nc1ccc(NC2=NCCN2)cc1)c1ccc(NC2=[NH+]CCN2)cc1,O=C(Nc1ccc(NC2=[NH+]CCN2)cc1)c1ccc(NC2=NCCN2)cc1	O=C(Nc1ccc(NC2=NCCN2)cc1)c1ccc(NC2=NCCN2)cc1	mol18473	O=C(Nc1ccc(NC2=NCCN2)cc1)c1ccc(NC2=NCCN2)cc1
10.34	AttenGpKa training set	1	0	O=C(Nc1ccc(NC2=NCCN2)cc1)Nc1ccc(NC2=[NH+]CCN2)cc1	O=C(Nc1ccc(NC2=NCCN2)cc1)Nc1ccc(NC2=NCCN2)cc1	mol18465	O=C(Nc1ccc(NC2=NCCN2)cc1)Nc1ccc(NC2=NCCN2)cc1
7.97	AttenGpKa training set	0	-1	[O-]N1CCN/C1=N\c1ccc(CCc2ccc(/[NH+]=C3/NCCN3O)cc2)cc1,[O-]N1CCN/C1=[NH+]/c1ccc(CCc2ccc(/[NH+]=C3\NCCN3[O-])cc2)cc1,ON1CCN/C1=N/c1ccc(CCc2ccc(/N=C3\NCCN3O)cc2)cc1,[O-]N1CCN/C1=[NH+]\c1ccc(CCc2ccc(/N=C3/NCCN3O)cc2)cc1	[O-]N1CCN/C1=[NH+]/c1ccc(CCc2ccc(/N=C3\NCCN3[O-])cc2)cc1,[O-]N1CCN/C1=N\c1ccc(CCc2ccc(/N=C3/NCCN3O)cc2)cc1	mol18468	ON1CCN/C1=N/c1ccc(CCc2ccc(/N=C3\NCCN3O)cc2)cc1
7.46	AttenGpKa training set	1	0	Brc1cc(Br)c([NH+]=C2NCCN2)c(Br)c1	Brc1cc(Br)c(N=C2NCCN2)c(Br)c1	mol20653	Brc1cc(Br)c(N=C2NCCN2)c(Br)c1
7.43	AttenGpKa training set	0	-1	O=C(Nc1ccc(/[NH+]=C2\NCCN2[O-])cc1)c1ccc(/[NH+]=C2/NCCN2[O-])cc1,O=C(Nc1ccc(/N=C2\NCCN2O)cc1)c1ccc(/N=C2/NCCN2O)cc1,O=C(Nc1ccc(/[NH+]=C2\NCCN2O)cc1)c1ccc(/N=C2/NCCN2[O-])cc1,O=C(Nc1ccc(/[NH+]=C2\NCCN2[O-])cc1)c1ccc(/N=C2/NCCN2O)cc1,O=C(Nc1ccc(/N=C2\NCCN2[O-])cc1)c1ccc(/[NH+]=C2/NCCN2O)cc1,O=C(Nc1ccc(/N=C2\NCCN2O)cc1)c1ccc(/[NH+]=C2/NCCN2[O-])cc1	O=C(Nc1ccc(/N=C2\NCCN2[O-])cc1)c1ccc(/N=C2/NCCN2O)cc1,O=C(Nc1ccc(/N=C2\NCCN2O)cc1)c1ccc(/N=C2/NCCN2[O-])cc1,O=C(Nc1ccc(/N=C2\NCCN2[O-])cc1)c1ccc(/[NH+]=C2/NCCN2[O-])cc1,O=C(Nc1ccc(/[NH+]=C2\NCCN2[O-])cc1)c1ccc(/N=C2/NCCN2[O-])cc1	mol18472	O=C(Nc1ccc(/N=C2\NCCN2O)cc1)c1ccc(/N=C2/NCCN2O)cc1
8.01	AttenGpKa training set	2	1	CON1CCN/C1=[NH+]/c1ccc(CCc2ccc(/[NH+]=C3\NCCN3OC)cc2)cc1	CON1CCN/C1=N/c1ccc(CCc2ccc(/[NH+]=C3\NCCN3OC)cc2)cc1	mol18467	CON1CCN/C1=N/c1ccc(CCc2ccc(/N=C3\NCCN3OC)cc2)cc1
7.27	AttenGpKa training set	2	1	CON1CCN/C1=[NH+]/c1ccc(C(=O)Nc2ccc(/[NH+]=C3\NCCN3OC)cc2)cc1	CON1CCN/C1=[NH+]/c1ccc(C(=O)Nc2ccc(/N=C3\NCCN3OC)cc2)cc1,CON1CCN/C1=N/c1ccc(C(=O)Nc2ccc(/[NH+]=C3\NCCN3OC)cc2)cc1	mol18471	CON1CCN/C1=N/c1ccc(C(=O)Nc2ccc(/N=C3\NCCN3OC)cc2)cc1
8.01	AttenGpKa training set	2	1	CCON1CCN/C1=[NH+]/c1ccc(CCc2ccc(/[NH+]=C3\NCCN3OCC)cc2)cc1	CCON1CCN/C1=[NH+]/c1ccc(CCc2ccc(/N=C3\NCCN3OCC)cc2)cc1	mol18466	CCON1CCN/C1=N/c1ccc(CCc2ccc(/N=C3\NCCN3OCC)cc2)cc1
7.95	AttenGpKa training set	2	1	CON1CCN/C1=[NH+]\c1ccc(NC(=O)Nc2ccc(/[NH+]=C3\NCCN3OC)cc2)cc1	CON1CCN/C1=N\c1ccc(NC(=O)Nc2ccc(/[NH+]=C3\NCCN3OC)cc2)cc1	mol18464	CON1CCN/C1=N\c1ccc(NC(=O)Nc2ccc(/N=C3\NCCN3OC)cc2)cc1
7.34	AttenGpKa training set	2	1	CCON1CCN/C1=[NH+]/c1ccc(C(=O)Nc2ccc(/[NH+]=C3\NCCN3OCC)cc2)cc1	CCON1CCN/C1=N/c1ccc(C(=O)Nc2ccc(/[NH+]=C3\NCCN3OCC)cc2)cc1,CCON1CCN/C1=[NH+]/c1ccc(C(=O)Nc2ccc(/N=C3\NCCN3OCC)cc2)cc1	mol18470	CCON1CCN/C1=N/c1ccc(C(=O)Nc2ccc(/N=C3\NCCN3OCC)cc2)cc1
11.2	AttenGpKa training set	0	-1	Cn1c(NC=O)ccc1C(=O)Nc1c[nH]c(C(=O)Nc2c[nH]c(C(=O)NCCC(=N)N)c2)c1	Cn1c(NC=O)ccc1C(=O)Nc1c[nH]c(C(=O)Nc2c[n-]c(C(=O)NCCC(=N)N)c2)c1,Cn1c([N-]C=O)ccc1C(=O)Nc1c[nH]c(C(=O)Nc2c[nH]c(C(=O)NCCC(=N)N)c2)c1,Cn1c(NC=O)ccc1C(=O)Nc1c[nH]c(C(=O)[N-]c2c[nH]c(C(=O)NCCC(=N)N)c2)c1,Cn1c(NC=O)ccc1C(=O)Nc1c[nH]c(C(=O)Nc2c[nH]c(C(=O)[N-]CCC(=N)N)c2)c1,Cn1c(NC=O)ccc1C(=O)Nc1c[nH]c(C(=O)Nc2c[nH]c(C(=O)NCCC(=[N-])N)c2)c1,Cn1c(NC=O)ccc1C(=O)Nc1c[n-]c(C(=O)Nc2c[nH]c(C(=O)NCCC(=N)N)c2)c1,Cn1c(NC=O)ccc1C(=O)Nc1c[nH]c(C(=O)Nc2c[nH]c(C(=O)NCCC(=N)[NH-])c2)c1,Cn1c(NC=O)ccc1C(=O)[N-]c1c[nH]c(C(=O)Nc2c[nH]c(C(=O)NCCC(=N)N)c2)c1	mol28165	Cn1c(NC=O)ccc1C(=O)Nc1c[nH]c(C(=O)Nc2c[nH]c(C(=O)NCCC(=N)N)c2)c1
8.27	AttenGpKa training set	2	1	CCON1CCN/C1=[NH+]\c1ccc(NC(=O)Nc2ccc(/[NH+]=C3\NCCN3OCC)cc2)cc1	CCON1CCN/C1=N\c1ccc(NC(=O)Nc2ccc(/[NH+]=C3\NCCN3OCC)cc2)cc1	mol18463	CCON1CCN/C1=N\c1ccc(NC(=O)Nc2ccc(/N=C3\NCCN3OCC)cc2)cc1
10.33	AttenGpKa training set	0	-1	CS	C[S-]	mol689	CS
2.06	AttenGpKa training set	0	-1	O=CS	O=C[S-]	mol28167	O=CS
10.57	AttenGpKa training set	0	-1	CCS	CC[S-]	mol655	CCS
9.96	AttenGpKa training set	0	-1	C=CCS	C=CC[S-]	mol472	C=CCS
10.86	AttenGpKa training set	0	-1	CC(C)S	CC(C)[S-]	mol456	CC(C)S
10.725	AttenGpKa training set	0	-1	CCCS	CCC[S-]	mol15822	CCCS
0.85	AttenGpKa training set	0	-1	S=CS	S=C[S-]	mol28172	S=CS
9.61	AttenGpKa training set	0	-1	OCCS	OCC[S-]	mol1998	OCCS
8.6	AttenGpKa training set	0	-1	N#CCCS	N#CCC[S-]	mol465	N#CCCS
7.86	AttenGpKa training set	0	-1	CC(=O)CS	CC(=O)C[S-]	mol685	CC(=O)CS
11.13666667	AttenGpKa training set	0	-1	CC(C)(C)S	CC(C)(C)[S-]	mol2579	CC(C)(C)S
10.77	AttenGpKa training set	0	-1	CCCCS	CCCC[S-]	mol2268	CCCCS
8.2	AttenGpKa training set	0	-1	NC(=O)CS	NC(=O)C[S-]	mol15928	NC(=O)CS
2.57	AttenGpKa training set	0	-1	CC(=S)S	CC(=S)[S-]	mol28177	CC(=S)S
10.19	AttenGpKa training set	0	-1	OCCCS	OCCC[S-]	mol460	OCCCS
9.55	AttenGpKa training set	0	-1	COCCS	COCC[S-]	mol28178	COCCS
9.875	AttenGpKa training set	-1	-2	[S-]CCS	[S-]CC[S-]	mol8935	SCCS
11.21	AttenGpKa training set	0	-1	CCC(C)(C)S	CCC(C)(C)[S-]	mol454	CCC(C)(C)S
8.05	AttenGpKa training set	0	-1	CNC(=O)CS	CNC(=O)C[S-]	mol699	CNC(=O)CS
10.58666667	AttenGpKa training set	-1	-2	O=C([O-])CCS,O=C(O)CC[S-]	O=C([O-])CC[S-]	mol461	O=C(O)CCS
4.325	AttenGpKa training set	0	-1	O=C(O)CCS	O=C([O-])CCS,O=C(O)CC[S-]	mol461	O=C(O)CCS
7.91	AttenGpKa training set	0	-1	COC(=O)CS	COC(=O)C[S-]	mol691	COC(=O)CS
7.75	AttenGpKa training set	0	-1	NNC(=O)CS,[NH3+]NC(=O)C[S-]	NNC(=O)C[S-]	mol15876	NNC(=O)CS
9.38	AttenGpKa training set	0	-1	CCOCCS	CCOCC[S-]	mol448	CCOCCS
9.85	AttenGpKa training set	0	-1	CC(C)(S)CO	CC(C)([S-])CO	mol451	CC(C)(S)CO
11.14	AttenGpKa training set	-1	-2	[S-]CCCS	[S-]CCC[S-]	mol28181	SCCCS
9.51	AttenGpKa training set	0	-1	OC[C@H](O)CS	OC[C@H](O)C[S-]	mol9071	OCC(O)CS
6.525	AttenGpKa training set	0	-1	Sc1ccccc1	[S-]c1ccccc1	mol2580	Sc1ccccc1
7.3	AttenGpKa training set	0	-1	FC(F)(F)CS	FC(F)(F)C[S-]	mol432	FC(F)(F)CS
10.69	AttenGpKa training set	0	-1	SC1CCCCC1	[S-]C1CCCCC1	mol2311	SC1CCCCC1
9.92	AttenGpKa training set	0	-1	CC(=O)NCCS	CC(=O)NCC[S-]	mol2001	CC(=O)NCCS
8.14	AttenGpKa training set	0	-1	CCNC(=O)CS	CCNC(=O)C[S-]	mol15991	CCNC(=O)CS
7.95	AttenGpKa training set	0	-1	CCOC(=O)CS	CCOC(=O)C[S-]	mol659	CCOC(=O)CS
10.06	AttenGpKa training set	-1	-2	O=C([O-])CCCS,O=C(O)CCC[S-]	O=C([O-])CCC[S-]	mol28184	O=C(O)CCCS
9.33	AttenGpKa training set	0	-1	COC(=O)CCS	COC(=O)CC[S-]	mol15940	COC(=O)CCS
7.88	AttenGpKa training set	1	0	C[N+](C)(C)CCS	C[N+](C)(C)CC[S-]	mol15973	C[N+](C)(C)CCS
2.74	AttenGpKa training set	0	-1	CCOC(=S)S	CCOC(=S)[S-]	mol15855	CCOC(=S)S
9.98	AttenGpKa training set	0	-1	SCCCCS	[S-]CCCCS	mol431	SCCCCS
10.7	AttenGpKa training set	-1	-2	[S-]CCCCS	[S-]CCCC[S-]	mol431	SCCCCS
10.3	AttenGpKa training set	-1	-2	OC(C[S-])CS	OC(C[S-])C[S-]	mol15856	OC(CS)CS
9.04	AttenGpKa training set	0	-1	OC(CS)CS	OC(C[S-])CS	mol15856	OC(CS)CS
10.535	AttenGpKa training set	-1	-2	OC[C@@H](S)C[S-],OC[C@@H]([S-])CS	OC[C@@H]([S-])C[S-]	mol9067	OCC(S)CS
8.605	AttenGpKa training set	0	-1	OC[C@@H](S)CS	OC[C@@H](S)C[S-],OC[C@@H]([S-])CS	mol9067	OCC(S)CS
9.04	AttenGpKa training set	0	-1	C[C@@](O)(S)CS	C[C@@]([O-])(S)CS,C[C@@](O)(S)C[S-],C[C@@](O)([S-])CS	mol28185	CC(O)(S)CS
9.43	AttenGpKa training set	0	-1	SCc1ccccc1	[S-]Cc1ccccc1	mol477	SCc1ccccc1
7.0	AttenGpKa training set	0	-1	Cc1ccccc1S	Cc1ccccc1[S-]	mol702	Cc1ccccc1S
6.6	AttenGpKa training set	0	-1	Cc1cccc(S)c1	Cc1cccc([S-])c1	mol1947	Cc1cccc(S)c1
6.82	AttenGpKa training set	0	-1	Cc1ccc(S)cc1	Cc1ccc([S-])cc1	mol470	Cc1ccc(S)cc1
2.95	AttenGpKa training set	1	0	[NH3+]c1ccccc1S	[NH3+]c1ccccc1[S-],Nc1ccccc1S	mol444	Nc1ccccc1S
6.245	AttenGpKa training set	0	-1	[NH3+]c1ccccc1[S-],Nc1ccccc1S	Nc1ccccc1[S-]	mol444	Nc1ccccc1S
7.6	AttenGpKa training set	0	-1	Nc1ccc(S)cc1,[NH3+]c1ccc([S-])cc1	Nc1ccc([S-])cc1	mol28186	Nc1ccc(S)cc1
8.82	AttenGpKa training set	0	-1	[S-]Cc1cccc[nH+]1,SCc1ccccn1	[S-]Cc1ccccn1	mol455	SCc1ccccn1
5.7	AttenGpKa training set	0	-1	Oc1ccccc1S	[O-]c1ccccc1S,Oc1ccccc1[S-]	mol28187	Oc1ccccc1S
12.4	AttenGpKa training set	-1	-2	[O-]c1ccc(S)cc1,Oc1ccc([S-])cc1	[O-]c1ccc([S-])cc1	mol10802	Oc1ccc(S)cc1
6.85	AttenGpKa training set	0	-1	Oc1ccc(S)cc1	[O-]c1ccc(S)cc1,Oc1ccc([S-])cc1	mol10802	Oc1ccc(S)cc1
6.2	AttenGpKa training set	0	-1	Fc1ccc(S)cc1	Fc1ccc([S-])cc1	mol12332	Fc1ccc(S)cc1
6.7	AttenGpKa training set	0	-1	O=C1C[C@@H](S)C(=O)N1	O=C1C[C@@H]([S-])C(=O)N1	mol12410	O=C1CC(S)C(=O)N1
8.33	AttenGpKa training set	1	0	C[NH+]1CCC(S)CC1	C[NH+]1CCC([S-])CC1,CN1CCC(S)CC1	mol28190	CN1CCC(S)CC1
10.35	AttenGpKa training set	0	-1	C[NH+]1CCC([S-])CC1,CN1CCC(S)CC1	CN1CCC([S-])CC1	mol28190	CN1CCC(S)CC1
4.9	AttenGpKa training set	0	-1	N#Cc1ccc(S)cc1,[NH+]#Cc1ccc([S-])cc1	N#Cc1ccc([S-])cc1	mol28192	N#Cc1ccc(S)cc1
11.82	AttenGpKa training set	-1	-2	[S-]CCCCCS	[S-]CCCCC[S-]	mol28193	SCCCCCS
13.27	AttenGpKa training set	-1	-2	[S-]CCCCCS	[S-]CCCCC[S-]	mol28193	SCCCCCS
2.48	AttenGpKa training set	0	-1	O=C(S)c1ccccc1	O=C([S-])c1ccccc1	mol13563	O=C(S)c1ccccc1
5.89	AttenGpKa training set	0	-1	O=c1cccccc1S	O=c1cccccc1[S-]	mol10104	O=c1cccccc1S
9.91	AttenGpKa training set	-1	-2	[S-]CCOCCS	[S-]CCOCC[S-]	mol28194	SCCOCCS
9.21	AttenGpKa training set	0	-1	SCCOCCS	[S-]CCOCCS	mol28194	SCCOCCS
6.7	AttenGpKa training set	0	-1	Cc1cc(C)cc(S)c1	Cc1cc(C)cc([S-])c1	mol28195	Cc1cc(C)cc(S)c1
7.38	AttenGpKa training set	0	-1	Cc1cccc(C)c1S	Cc1cccc(C)c1[S-]	mol28196	Cc1cccc(C)c1S
7.9	AttenGpKa training set	0	-1	CS(=O)(=O)CCS	CS(=O)(=O)CC[S-]	mol1943	CS(=O)(=O)CCS
6.39	AttenGpKa training set	0	-1	COc1cccc(S)c1	COc1cccc([S-])c1	mol1946	COc1cccc(S)c1
6.89	AttenGpKa training set	0	-1	COc1ccccc1S	COc1ccccc1[S-]	mol28197	COc1ccccc1S
6.78	AttenGpKa training set	0	-1	COc1ccc(S)cc1	COc1ccc([S-])cc1	mol469	COc1ccc(S)cc1
6.4	AttenGpKa training set	0	-1	[OH2+]Cc1ccc([S-])cc1,OCc1ccc(S)cc1	[O-]Cc1ccc(S)cc1,OCc1ccc([S-])cc1	mol28198	OCc1ccc(S)cc1
5.78	AttenGpKa training set	0	-1	Sc1cccc(Cl)c1	[S-]c1cccc(Cl)c1	mol1945	Sc1cccc(Cl)c1
5.68	AttenGpKa training set	0	-1	Sc1ccccc1Cl	[S-]c1ccccc1Cl	mol28199	Sc1ccccc1Cl
6.14	AttenGpKa training set	0	-1	Sc1ccc(Cl)cc1	[S-]c1ccc(Cl)cc1	mol467	Sc1ccc(Cl)cc1
4.9	AttenGpKa training set	0	-1	Fc1ccc(S)c(F)c1	Fc1ccc([S-])c(F)c1	mol28201	Fc1ccc(S)c(F)c1
10.72	AttenGpKa training set	0	-1	CCCCCCCCS	CCCCCCCC[S-]	mol28202	CCCCCCCCS
3.56	AttenGpKa training set	0	-1	S=C(S)N1CCCC1	S=C([S-])N1CCCC1	mol9441	S=C(S)N1CCCC1
5.165	AttenGpKa training set	0	-1	CC(=O)c1ccc(S)cc1	CC(=O)c1ccc([S-])cc1	mol1939	CC(=O)c1ccc(S)cc1
2.6	AttenGpKa training set	0	-1	Cc1ccc(C(=O)S)cc1	Cc1ccc(C(=O)[S-])cc1	mol12932	Cc1ccc(C(=O)S)cc1
7.2	AttenGpKa training set	0	-1	C[NH+](C)c1ccc([S-])cc1,CN(C)c1ccc(S)cc1	CN(C)c1ccc([S-])cc1	mol28207	CN(C)c1ccc(S)cc1
1.92	AttenGpKa training set	0	-1	S=C(S)c1ccccc1	S=C([S-])c1ccccc1	mol28209	S=C(S)c1ccccc1
10.1	AttenGpKa training set	0	-1	SCCSCCS	[S-]CCSCCS	mol28210	SCCSCCS
9.09	AttenGpKa training set	-1	-2	[S-]CCSCCS	[S-]CCSCC[S-]	mol28210	SCCSCCS
8.456666667	AttenGpKa training set	-1	-2	O=C(O)c1ccccc1[S-],O=C([O-])c1ccccc1S	O=C([O-])c1ccccc1[S-]	mol10115	O=C(O)c1ccccc1S
3.45	AttenGpKa training set	0	-1	O=C(O)c1ccccc1S	O=C(O)c1ccccc1[S-],O=C([O-])c1ccccc1S	mol10115	O=C(O)c1ccccc1S
9.37	AttenGpKa training set	-1	-2	[O-][C@H](CS)[C@@H](O)CS,O[C@@H](C[S-])[C@H]([OH2+])C[S-],O[C@H](CS)[C@@H](O)C[S-]	O[C@H](C[S-])[C@@H](O)C[S-],[O-][C@H](C[S-])[C@@H](O)CS,[O-][C@H](CS)[C@@H](O)C[S-],[O-][C@H](CS)[C@@H]([O-])CS	mol28211	O[C@H](CS)[C@@H](O)CS
10.1	AttenGpKa training set	-1	-2	[O-][C@H](CS)[C@@H](O)CS,O[C@@H](C[S-])[C@H]([OH2+])C[S-],O[C@H](CS)[C@@H](O)C[S-]	O[C@H](C[S-])[C@@H](O)C[S-],[O-][C@H](C[S-])[C@@H](O)CS,[O-][C@H](CS)[C@@H](O)C[S-],[O-][C@H](CS)[C@@H]([O-])CS	mol28211	O[C@H](CS)[C@@H](O)CS
10.1	AttenGpKa training set	-1	-2	O[C@H](C[S-])[C@H](O)CS,O[C@H](C[S-])[C@H]([OH2+])C[S-],[O-][C@H](CS)[C@H](O)CS	[O-][C@H](CS)[C@H]([O-])CS,[O-][C@H](CS)[C@H](O)C[S-],[O-][C@H](C[S-])[C@H](O)CS,O[C@H](C[S-])[C@H](O)C[S-]	mol28212	O[C@H](CS)[C@H](O)CS
9.0	AttenGpKa training set	0	-1	[OH2+][C@H](C[S-])[C@H]([OH2+])C[S-],O[C@H](CS)[C@H](O)CS,O[C@H](CS)[C@H]([OH2+])C[S-],O[C@H](C[S-])[C@H]([OH2+])CS	O[C@H](C[S-])[C@H](O)CS,O[C@H](C[S-])[C@H]([OH2+])C[S-],[O-][C@H](CS)[C@H](O)CS	mol28212	O[C@H](CS)[C@H](O)CS
7.06	AttenGpKa training set	0	-1	CCOc1ccccc1S	CCOc1ccccc1[S-]	mol28213	CCOc1ccccc1S
4.92	AttenGpKa training set	0	-1	O=[N+]([O-])c1cccc(S)c1	O=[N+]([O-])c1cccc([S-])c1	mol462	O=[N+]([O-])c1cccc(S)c1
5.45	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccccc1S	O=[N+]([O-])c1ccccc1[S-]	mol28214	O=[N+]([O-])c1ccccc1S
4.5	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(S)cc1	O=[N+]([O-])c1ccc([S-])cc1	mol2267	O=[N+]([O-])c1ccc(S)cc1
5.75	AttenGpKa training set	0	-1	CSc1ccccc1S	CSc1ccccc1[S-]	mol28215	CSc1ccccc1S
1.43	AttenGpKa training set	0	-1	N#Cc1ccc(C(=O)S)cc1	N#Cc1ccc(C(=O)[S-])cc1	mol14256	N#Cc1ccc(C(=O)S)cc1
8.1	AttenGpKa training set	0	-1	CC[C@@](C)(S)[C@H](N)C(=O)O,CC[C@@](C)(S)[C@H]([NH3+])C(=O)[O-],CC[C@@](C)([S-])[C@H]([NH3+])C(=O)O	CC[C@@](C)([S-])[C@H](N)C(=O)O,CC[C@@](C)(S)[C@H](N)C(=O)[O-],CC[C@@](C)([S-])[C@H]([NH3+])C(=O)[O-]	mol458	CC[C@@](C)(S)[C@H](N)C(=O)O
6.08	AttenGpKa training set	0	-1	CC(=O)Nc1ccc(S)cc1	CC(=O)Nc1ccc([S-])cc1	mol14258	CC(=O)Nc1ccc(S)cc1
6.8	AttenGpKa training set	0	-1	COC(=O)c1ccccc1S	COC(=O)c1ccccc1[S-]	mol14110	COC(=O)c1ccccc1S
2.8	AttenGpKa training set	0	-1	COc1ccc(C(=O)S)cc1	COc1ccc(C(=O)[S-])cc1	mol14105	COc1ccc(C(=O)S)cc1
6.6	AttenGpKa training set	-1	-2	O=C([O-])Cc1ccc(S)cc1,O=C(O)Cc1ccc([S-])cc1	O=C([O-])Cc1ccc([S-])cc1	mol19330	O=C(O)Cc1ccc(S)cc1
4.94	AttenGpKa training set	0	-1	Sc1cc(Cl)cc(Cl)c1	[S-]c1cc(Cl)cc(Cl)c1	mol28225	Sc1cc(Cl)cc(Cl)c1
5.48	AttenGpKa training set	0	-1	Sc1ccc(Cl)c(Cl)c1	[S-]c1ccc(Cl)c(Cl)c1	mol13545	Sc1ccc(Cl)c(Cl)c1
10.0	AttenGpKa training set	0	-1	O=C(NCCS)NCCS	O=C(NCC[S-])NCCS	mol430	O=C(NCCS)NCCS
9.26	AttenGpKa training set	0	-1	O=C(NCCS)NCCS	O=C(NCC[S-])NCCS	mol430	O=C(NCCS)NCCS
2.75	AttenGpKa training set	0	-1	Fc1cc(F)c(F)c(S)c1F	Fc1cc(F)c(F)c([S-])c1F	mol14089	Fc1cc(F)c(F)c(S)c1F
6.02	AttenGpKa training set	0	-1	Sc1ccc(Br)cc1	[S-]c1ccc(Br)cc1	mol1948	Sc1ccc(Br)cc1
5.66	AttenGpKa training set	0	-1	Sc1ccccc1Br	[S-]c1ccccc1Br	mol28233	Sc1ccccc1Br
5.73	AttenGpKa training set	-1	-2	O=S(=O)([O-])c1ccc(S)cc1,O=S(=O)(O)c1ccc([S-])cc1	O=S(=O)([O-])c1ccc([S-])cc1	mol19331	O=S(=O)(O)c1ccc(S)cc1
9.9	AttenGpKa training set	-1	-2	CC(=O)N[C@H](C(=O)[O-])C(C)(C)S,CC(=O)N[C@H](C(=O)O)C(C)(C)[S-]	CC(=O)N[C@H](C(=O)[O-])C(C)(C)[S-]	mol694	CC(=O)N[C@H](C(=O)O)C(C)(C)S
9.5	AttenGpKa training set	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
2.68	AttenGpKa training set	0	-1	Fc1c(F)c(F)c(S)c(F)c1F	Fc1c(F)c(F)c([S-])c(F)c1F	mol28238	Fc1c(F)c(F)c(S)c(F)c1F
2.82	AttenGpKa training set	1	0	c1ccc([NH2+]Sc2ccccc2)cc1	c1ccc(NSc2ccccc2)cc1	mol28240	c1ccc(NSc2ccccc2)cc1
10.3	AttenGpKa training set	-1	-2	CC[C@@](C)(S)[C@H](NC(C)=O)C(=O)[O-],CC[C@@](C)(S)[C@H]([N-]C(C)=O)C(=O)O,CC[C@@](C)([S-])[C@H](NC(C)=O)C(=O)O	CC[C@@](C)(S)[C@H]([N-]C(C)=O)C(=O)[O-],CC[C@@](C)([S-])[C@H]([N-]C(C)=O)C(=O)O,CC[C@@](C)([S-])[C@H](NC(C)=O)C(=O)[O-]	mol28241	CC[C@@](C)(S)[C@H](NC(C)=O)C(=O)O
1.37	AttenGpKa training set	0	-1	O=C(S)c1ccc(C(F)(F)F)cc1	O=C([S-])c1ccc(C(F)(F)F)cc1	mol28242	O=C(S)c1ccc(C(F)(F)F)cc1
8.97	AttenGpKa training set	0	-1	O=C(CS)OCCOC(=O)CS,[OH+]=C(C[S-])OCCOC(=[OH+])C[S-],O=C(CS)OCCOC(=[OH+])C[S-],O=C(C[S-])OCCOC(=[OH+])CS	O=C(C[S-])OCCOC(=O)CS,O=C(C[S-])OCCOC(=[OH+])C[S-]	mol28243	O=C(CS)OCCOC(=O)CS
7.7	AttenGpKa training set	0	-1	O=C(CS)OCCOC(=O)CS,[OH+]=C(C[S-])OCCOC(=[OH+])C[S-],O=C(CS)OCCOC(=[OH+])C[S-],O=C(C[S-])OCCOC(=[OH+])CS	O=C(C[S-])OCCOC(=O)CS,O=C(C[S-])OCCOC(=[OH+])C[S-]	mol28243	O=C(CS)OCCOC(=O)CS
4.89	AttenGpKa training set	0	-1	Sc1cc(Cl)c(Cl)c(Cl)c1	[S-]c1cc(Cl)c(Cl)c(Cl)c1	mol28246	Sc1cc(Cl)c(Cl)c(Cl)c1
7.0	AttenGpKa training set	0	-1	OCC[NH+](CCO)c1ccc([S-])cc1,OCCN(CC[OH2+])c1ccc([S-])cc1,OCCN(CCO)c1ccc(S)cc1	OCCN(CCO)c1ccc([S-])cc1,[O-]CCN(CCO)c1ccc(S)cc1	mol28247	OCCN(CCO)c1ccc(S)cc1
3.21	AttenGpKa training set	1	0	Cc1ccc([NH2+]Sc2ccccc2)cc1	Cc1ccc(NSc2ccccc2)cc1	mol28248	Cc1ccc(NSc2ccccc2)cc1
3.53	AttenGpKa training set	1	0	Cc1ccc(S[NH2+]c2ccccc2)cc1	Cc1ccc(SNc2ccccc2)cc1	mol28249	Cc1ccc(SNc2ccccc2)cc1
3.97	AttenGpKa training set	1	0	Cc1ccc([NH2+]Sc2ccc(C)cc2)cc1	Cc1ccc(NSc2ccc(C)cc2)cc1	mol28251	Cc1ccc(NSc2ccc(C)cc2)cc1
2.88	AttenGpKa training set	0	-1	Sc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	[S-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	mol28263	Sc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
2.28	AttenGpKa training set	0	-1	C[S@](=O)O	C[S@](=O)[O-]	mol1877	C[S@](=O)O
2.67	AttenGpKa training set	0	-1	O=[S@](O)c1ccccc1	O=[S@]([O-])c1ccccc1	mol9687	O=S(O)c1ccccc1
1.99	AttenGpKa training set	0	-1	Cc1ccc([S@@](=O)O)cc1	Cc1ccc([S@@](=O)[O-])cc1	mol10186	Cc1ccc(S(=O)O)cc1
1.45	AttenGpKa training set	0	-1	O=[S@](O)Cc1ccccc1	O=[S@]([O-])Cc1ccccc1	mol1884	O=[S@](O)Cc1ccccc1
1.81	AttenGpKa training set	0	-1	O=[S@@](O)c1ccc(Cl)cc1	O=[S@@]([O-])c1ccc(Cl)cc1	mol9873	O=S(O)c1ccc(Cl)cc1
1.86	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc([S@@](=O)O)cc1	O=[N+]([O-])c1ccc([S@@](=O)[O-])cc1	mol9878	O=[N+]([O-])c1ccc(S(=O)O)cc1
1.88	AttenGpKa training set	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
2.23	AttenGpKa training set	0	-1	O=[S@](O)CCCCc1ccccc1	O=[S@]([O-])CCCCc1ccccc1	mol11395	O=S(O)CCCCc1ccccc1
3.19	AttenGpKa training set	1	0	[O-][S@@+]([NH2+]c1ccccc1)c1ccccc1	[O-][S@@+](Nc1ccccc1)c1ccccc1	mol28278	[O-][S+](Nc1ccccc1)c1ccccc1
1.89	AttenGpKa training set	0	-1	O=[S@@](O)c1ccc(Br)cc1	O=[S@@]([O-])c1ccc(Br)cc1	mol9875	O=S(O)c1ccc(Br)cc1
3.43	AttenGpKa training set	1	0	Cc1ccc([S@@+]([O-])[NH2+]c2ccccc2)cc1	Cc1ccc([S@@+]([O-])Nc2ccccc2)cc1	mol28279	Cc1ccc([S+]([O-])Nc2ccccc2)cc1
3.34	AttenGpKa training set	1	0	Cc1ccc([NH2+][S@@+]([O-])c2ccccc2)cc1	Cc1ccc(N[S@@+]([O-])c2ccccc2)cc1	mol28280	Cc1ccc(N[S+]([O-])c2ccccc2)cc1
3.49	AttenGpKa training set	1	0	Cc1ccc([NH2+][S@@+]([O-])c2ccc(C)cc2)cc1	Cc1ccc(N[S@@+]([O-])c2ccc(C)cc2)cc1	mol28281	Cc1ccc(N[S+]([O-])c2ccc(C)cc2)cc1
10.8	AttenGpKa training set	0	-1	CS(N)(=O)=O	CS([NH-])(=O)=O	mol15926	CS(N)(=O)=O
-1.25	AttenGpKa training set	0	-1	CS(=O)(=O)O	CS(=O)(=O)[O-]	mol8907	CS(=O)(=O)O
11.8	AttenGpKa training set	0	-1	CNS(C)(=O)=O	C[N-]S(C)(=O)=O	mol28289	CNS(C)(=O)=O
-1.68	AttenGpKa training set	0	-1	CCS(=O)(=O)O	CCS(=O)(=O)[O-]	mol28290	CCS(=O)(=O)O
1.67	AttenGpKa training set	1	0	CS(=O)(=O)N[NH3+],CS(=O)(=O)[NH2+]N	CS(=O)(=O)NN	mol28291	CS(=O)(=O)NN
11.46	AttenGpKa training set	0	-1	CS(=O)(=O)NN	CS(=O)(=O)[N-]N	mol28291	CS(=O)(=O)NN
-3.4	AttenGpKa training set	0	-1	COS(=O)(=O)O	COS(=O)(=O)[O-]	mol28292	COS(=O)(=O)O
9.32	AttenGpKa training set	0	-1	NS(=O)(=O)CF	[NH-]S(=O)(=O)CF,NS(=O)(=O)[CH-]F	mol28293	NS(=O)(=O)CF
9.26	AttenGpKa training set	0	-1	NS(=O)(=O)CCl	[NH-]S(=O)(=O)CCl,NS(=O)(=O)[CH-]Cl	mol28297	NS(=O)(=O)CCl
8.06	AttenGpKa training set	0	-1	NS(=O)(=O)C(F)F	NS(=O)(=O)[C-](F)F,[NH-]S(=O)(=O)C(F)F	mol28298	NS(=O)(=O)C(F)F
10.03	AttenGpKa training set	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
10.39	AttenGpKa training set	0	-1	CN1CCNS1(=O)=O	CN1CC[N-]S1(=O)=O	mol28299	CN1CCNS1(=O)=O
5.1	AttenGpKa training set	0	-1	CS(=O)(=O)NC(N)=O	CS(=O)(=O)[N-]C(N)=O	mol12472	CS(=O)(=O)NC(N)=O
9.7	AttenGpKa training set	0	-1	NC(=O)CS(N)(=O)=O	[NH-]S(=O)(=O)CC(N)=O	mol12473	NC(=O)CS(N)(=O)=O
9.08	AttenGpKa training set	-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
9.7	AttenGpKa training set	0	-1	NNS(=O)(=O)CCl	NNS(=O)(=O)[CH-]Cl,N[N-]S(=O)(=O)CCl	mol28300	NNS(=O)(=O)CCl
6.33	AttenGpKa training set	0	-1	NS(=O)(=O)C(F)(F)F	[NH-]S(=O)(=O)C(F)(F)F	mol12496	NS(=O)(=O)C(F)(F)F
4.51	AttenGpKa training set	0	-1	O=C1NCCS(=O)(=O)N1	O=C1[N-]S(=O)(=O)CCN1,O=C1[N-]CCS(=O)(=O)N1	mol28303	O=C1NCCS(=O)(=O)N1
11.2	AttenGpKa training set	0	-1	CN1CCCNS1(=O)=O	CN1CCC[N-]S1(=O)=O	mol28304	CN1CCCNS1(=O)=O
9.86	AttenGpKa training set	0	-1	C[C@H](C(N)=O)S(N)(=O)=O	C[C@H](C(N)=O)S([NH-])(=O)=O	mol13497	CC(C(N)=O)S(N)(=O)=O
9.82	AttenGpKa training set	0	-1	NS(=O)(=O)c1ccccc1	[NH-]S(=O)(=O)c1ccccc1	mol9903	NS(=O)(=O)c1ccccc1
7.56	AttenGpKa training set	0	-1	CNS(=O)(=O)C(F)(F)F	C[N-]S(=O)(=O)C(F)(F)F	mol13515	CNS(=O)(=O)C(F)(F)F
2.88	AttenGpKa training set	0	-1	O=C1CS(=O)(=O)NC(=O)N1	O=C1CS(=O)(=O)[N-]C(=O)N1	mol12971	O=C1CS(=O)(=O)NC(=O)N1
11.0	AttenGpKa training set	-1	-2	O=C1CS(=O)(=O)[N-]C(=O)N1	O=C1CS(=O)(=O)[N-]C(=O)[N-]1,O=C1[CH-]S(=O)(=O)NC(=O)[N-]1,O=C1[CH-]S(=O)(=O)[N-]C(=O)N1	mol12971	O=C1CS(=O)(=O)NC(=O)N1
10.78	AttenGpKa training set	-1	-2	CC1(C)C[N-]S(=O)(=O)NC1	CC1(C)C[N-]S(=O)(=O)[N-]C1	mol28310	CC1(C)CNS(=O)(=O)NC1
9.92	AttenGpKa training set	0	-1	CC(C)(C(N)=O)S(N)(=O)=O	CC(C)(C(N)=O)S([NH-])(=O)=O	mol13114	CC(C)(C(N)=O)S(N)(=O)=O
4.96	AttenGpKa training set	0	-1	O=S1(=O)Nc2ccccc2N1	O=S1(=O)[N-]c2ccccc2N1	mol28312	O=S1(=O)Nc2ccccc2N1
10.6	AttenGpKa training set	-1	-2	O=S1(=O)[N-]c2ccccc2N1	O=S1(=O)[N-]c2ccccc2[N-]1	mol28312	O=S1(=O)Nc2ccccc2N1
9.93	AttenGpKa training set	0	-1	Cc1ccccc1S(N)(=O)=O	Cc1ccccc1S([NH-])(=O)=O	mol28315	Cc1ccccc1S(N)(=O)=O
8.85	AttenGpKa training set	0	-1	CS(=O)(=O)Nc1ccccc1	CS(=O)(=O)[N-]c1ccccc1	mol28316	CS(=O)(=O)Nc1ccccc1
11.4	AttenGpKa training set	0	-1	CNS(=O)(=O)c1ccccc1	C[N-]S(=O)(=O)c1ccccc1	mol28317	CNS(=O)(=O)c1ccccc1
9.785	AttenGpKa training set	0	-1	Cc1cccc(S(N)(=O)=O)c1	Cc1cccc(S([NH-])(=O)=O)c1	mol14232	Cc1cccc(S(N)(=O)=O)c1
9.9575	AttenGpKa training set	0	-1	Cc1ccc(S(N)(=O)=O)cc1	Cc1ccc(S([NH-])(=O)=O)cc1	mol3485	Cc1ccc(S(N)(=O)=O)cc1
2.225	AttenGpKa training set	1	0	NS(=O)(=O)c1ccc([NH3+])cc1,Nc1ccc(S([NH3+])(=O)=O)cc1	Nc1ccc(S(N)(=O)=O)cc1	mol3375	Nc1ccc(S(N)(=O)=O)cc1
10.455	AttenGpKa training set	0	-1	Nc1ccc(S(N)(=O)=O)cc1	[NH-]S(=O)(=O)c1ccc(N)cc1	mol3375	Nc1ccc(S(N)(=O)=O)cc1
-2.03	AttenGpKa training set	0	-1	O=S(=O)(O)Nc1ccccc1,O=S(=O)([O-])[NH2+]c1ccccc1	O=S(=O)(O)[N-]c1ccccc1,O=S(=O)([O-])Nc1ccccc1	mol28321	O=S(=O)(O)Nc1ccccc1
8.24	AttenGpKa training set	0	-1	NS(=O)(=O)Oc1ccccc1	[NH-]S(=O)(=O)Oc1ccccc1	mol28322	NS(=O)(=O)Oc1ccccc1
9.35	AttenGpKa training set	-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
-3.88	AttenGpKa training set	0	-1	O=S(=O)(O)Oc1ccccc1	O=S(=O)([O-])Oc1ccccc1	mol28324	O=S(=O)(O)Oc1ccccc1
9.665	AttenGpKa training set	0	-1	NS(=O)(=O)c1ccc(F)cc1	[NH-]S(=O)(=O)c1ccc(F)cc1	mol14230	NS(=O)(=O)c1ccc(F)cc1
8.5	AttenGpKa training set	-2	-3	O=S(=O)([O-])NS(=O)(=O)[O-],O=S(=O)([O-])[N-]S(=O)(=O)O	O=S(=O)([O-])[N-]S(=O)(=O)[O-]	mol28328	O=S(=O)(O)NS(=O)(=O)O
2.89	AttenGpKa training set	0	-1	C[C@H]1C(=O)NC(=O)NS1(=O)=O	C[C@H]1C(=O)NC(=O)[N-]S1(=O)=O,C[C@H]1C(=O)[N-]C(=O)NS1(=O)=O,C[C-]1C(=O)NC(=O)NS1(=O)=O	mol28329	CC1C(=O)NC(=O)NS1(=O)=O
2.63	AttenGpKa training set	0	-1	CN1C(=O)CS(=O)(=O)NC1=O	CN1C(=O)CS(=O)(=O)[N-]C1=O,CN1C(=O)[CH-]S(=O)(=O)NC1=O	mol28330	CN1C(=O)CS(=O)(=O)NC1=O
5.73	AttenGpKa training set	0	-1	O=C(Nn1cnnc1)c1ccco1	O=C([N-]n1cnnc1)c1ccco1	mol28331	O=C(Nn1cnnc1)c1ccco1
1.805	AttenGpKa training set	0	-1	O=S(=O)(O)NC1CCCCC1,O=S(=O)([O-])[NH2+]C1CCCCC1	O=S(=O)(O)[N-]C1CCCCC1,O=S(=O)([O-])NC1CCCCC1	mol28334	O=S(=O)(O)NC1CCCCC1
10.4	AttenGpKa training set	-1	-2	[NH-]S(=O)(=O)c1nnc(N)s1	[NH-]c1nnc(S([NH-])(=O)=O)s1	mol12954	Nc1nnc(S(N)(=O)=O)s1
5.05	AttenGpKa training set	0	-1	NC(=O)CS(=O)(=O)NC(N)=O	NC(=O)CS(=O)(=O)[N-]C(N)=O	mol14083	NC(=O)CS(=O)(=O)NC(N)=O
7.65	AttenGpKa training set	0	-1	O=C1CS(=O)(=O)c2ccccc21	O=C1[CH-]S(=O)(=O)c2ccccc21	mol10504	O=C1CS(=O)(=O)c2ccccc21
9.26	AttenGpKa training set	0	-1	N#Cc1ccc(S(N)(=O)=O)cc1	N#Cc1ccc(S([NH-])(=O)=O)cc1	mol28338	N#Cc1ccc(S(N)(=O)=O)cc1
8.84	AttenGpKa training set	0	-1	N#Cc1cccc(S(N)(=O)=O)c1	N#Cc1cccc(S([NH-])(=O)=O)c1	mol12603	N#Cc1cccc(S(N)(=O)=O)c1
2.0	AttenGpKa training set	1	0	O=S1(=O)NC(=[OH+])c2ccccc21	O=C1NS(=O)(=O)c2ccccc21	mol10298	O=C1NS(=O)(=O)c2ccccc21
11.7	AttenGpKa training set	0	-1	CNS(=O)(=O)c1ccc(C)cc1	C[N-]S(=O)(=O)c1ccc(C)cc1	mol28346	CNS(=O)(=O)c1ccc(C)cc1
11.0	AttenGpKa training set	0	-1	CNc1ccc(S(N)(=O)=O)cc1	CNc1ccc(S([NH-])(=O)=O)cc1	mol21809	CNc1ccc(S(N)(=O)=O)cc1
10.11	AttenGpKa training set	0	-1	NCc1ccccc1S(N)(=O)=O	[NH-]S(=O)(=O)c1ccccc1CN	mol1171	NCc1ccccc1S(N)(=O)=O
8.53	AttenGpKa training set	1	0	NS(=O)(=O)c1ccccc1C[NH3+],NCc1ccccc1S([NH3+])(=O)=O	NCc1ccccc1S(N)(=O)=O	mol1171	NCc1ccccc1S(N)(=O)=O
2.2	AttenGpKa training set	1	0	C[NH2+]S(=O)(=O)c1ccc(N)cc1,CNS(=O)(=O)c1ccc([NH3+])cc1	CNS(=O)(=O)c1ccc(N)cc1	mol20281	CNS(=O)(=O)c1ccc(N)cc1
10.77	AttenGpKa training set	0	-1	CNS(=O)(=O)c1ccc(N)cc1	C[N-]S(=O)(=O)c1ccc(N)cc1	mol20281	CNS(=O)(=O)c1ccc(N)cc1
10.14	AttenGpKa training set	0	-1	NCc1cccc(S(N)(=O)=O)c1	[NH-]S(=O)(=O)c1cccc(CN)c1	mol2100	NCc1cccc(S(N)(=O)=O)c1
8.55	AttenGpKa training set	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
10.155	AttenGpKa training set	0	-1	NCc1ccc(S(N)(=O)=O)cc1	[NH-]S(=O)(=O)c1ccc(CN)cc1	mol1173	NCc1ccc(S(N)(=O)=O)cc1
8.35	AttenGpKa training set	1	0	NS(=O)(=O)c1ccc(C[NH3+])cc1,NCc1ccc(S([NH3+])(=O)=O)cc1	NCc1ccc(S(N)(=O)=O)cc1	mol1173	NCc1ccc(S(N)(=O)=O)cc1
8.34	AttenGpKa training set	0	-1	Cc1ccc(OS(N)(=O)=O)cc1	Cc1ccc(OS([NH-])(=O)=O)cc1	mol28349	Cc1ccc(OS(N)(=O)=O)cc1
10.53	AttenGpKa training set	0	-1	CNS(=O)(=O)Oc1ccccc1	C[N-]S(=O)(=O)Oc1ccccc1	mol28350	CNS(=O)(=O)Oc1ccccc1
-2.04	AttenGpKa training set	0	-1	Cc1ccc([NH2+]S(=O)(=O)[O-])cc1,Cc1ccc(NS(=O)(=O)O)cc1	Cc1ccc(NS(=O)(=O)[O-])cc1,Cc1ccc([N-]S(=O)(=O)O)cc1	mol28351	Cc1ccc(NS(=O)(=O)O)cc1
9.39	AttenGpKa training set	0	-1	COc1cccc(S(N)(=O)=O)c1	COc1cccc(S([NH-])(=O)=O)c1	mol12706	COc1cccc(S(N)(=O)=O)c1
10.01333333	AttenGpKa training set	0	-1	COc1ccc(S(N)(=O)=O)cc1	COc1ccc(S([NH-])(=O)=O)cc1	mol10371	COc1ccc(S(N)(=O)=O)cc1
10.06	AttenGpKa training set	0	-1	Cc1cc(S(N)(=O)=O)ccc1F	Cc1cc(S([NH-])(=O)=O)ccc1F	mol28352	Cc1cc(S(N)(=O)=O)ccc1F
7.57	AttenGpKa training set	0	-1	O=S(=O)(CF)Nc1ccccc1	O=S(=O)([CH-]F)Nc1ccccc1,O=S(=O)(CF)[N-]c1ccccc1	mol28353	O=S(=O)(CF)Nc1ccccc1
-2.06	AttenGpKa training set	0	-1	O=S(=O)(O)CCS(=O)(=O)O	O=S(=O)([O-])CCS(=O)(=O)O	mol28354	O=S(=O)(O)CCS(=O)(=O)O
-1.5	AttenGpKa training set	0	-1	O=S(=O)(O)CCS(=O)(=O)O	O=S(=O)([O-])CCS(=O)(=O)O	mol28354	O=S(=O)(O)CCS(=O)(=O)O
4.34	AttenGpKa training set	0	-1	O=S(=O)(NCl)c1ccccc1	O=S(=O)([N-]Cl)c1ccccc1	mol28357	O=S(=O)(NCl)c1ccccc1
9.626666667	AttenGpKa training set	0	-1	NS(=O)(=O)c1ccc(Cl)cc1	[NH-]S(=O)(=O)c1ccc(Cl)cc1	mol9934	NS(=O)(=O)c1ccc(Cl)cc1
9.58	AttenGpKa training set	0	-1	NS(=O)(=O)c1ccccc1Cl	[NH-]S(=O)(=O)c1ccccc1Cl	mol28358	NS(=O)(=O)c1ccccc1Cl
9.42	AttenGpKa training set	0	-1	NS(=O)(=O)c1cccc(Cl)c1	[NH-]S(=O)(=O)c1cccc(Cl)c1	mol14229	NS(=O)(=O)c1cccc(Cl)c1
8.15	AttenGpKa training set	0	-1	NS(=O)(=O)Oc1ccc(F)cc1	[NH-]S(=O)(=O)Oc1ccc(F)cc1	mol28359	NS(=O)(=O)Oc1ccc(F)cc1
2.35	AttenGpKa training set	0	-1	CC1(C)C(=O)NC(=O)NS1(=O)=O	CC1(C)C(=O)[N-]C(=O)NS1(=O)=O,CC1(C)C(=O)NC(=O)[N-]S1(=O)=O	mol28361	CC1(C)C(=O)NC(=O)NS1(=O)=O
5.46	AttenGpKa training set	0	-1	Nc1nnnn1NC(=O)c1ccco1	[NH-]c1nnnn1NC(=O)c1ccco1,Nc1nnnn1[N-]C(=O)c1ccco1	mol28363	Nc1nnnn1NC(=O)c1ccco1
5.21	AttenGpKa training set	0	-1	C[C@H](C(N)=O)S(=O)(=O)NC(N)=O	C[C@H](C(N)=O)S(=O)(=O)[N-]C(N)=O	mol12899	CC(C(N)=O)S(=O)(=O)NC(N)=O
4.89	AttenGpKa training set	0	-1	CNC(=O)CS(=O)(=O)NC(N)=O	CNC(=O)CS(=O)(=O)[N-]C(N)=O	mol12898	CNC(=O)CS(=O)(=O)NC(N)=O
6.225	AttenGpKa training set	0	-1	O=S(=O)(O)CCN1CCOCC1,O=S(=O)([O-])CC[NH+]1CCOCC1	O=S(=O)([O-])CCN1CCOCC1	mol12651	O=S(=O)(O)CCN1CCOCC1
2.92	AttenGpKa training set	0	-1	N#CNS(=O)(=O)c1ccc(N)cc1	N#C[N-]S(=O)(=O)c1ccc(N)cc1	mol20279	N#CNS(=O)(=O)c1ccc(N)cc1
7.45	AttenGpKa training set	0	-1	N#Cc1ccc(OS(N)(=O)=O)cc1	N#Cc1ccc(OS([NH-])(=O)=O)cc1	mol28365	N#Cc1ccc(OS(N)(=O)=O)cc1
7.66	AttenGpKa training set	0	-1	N#Cc1cccc(OS(N)(=O)=O)c1	N#Cc1cccc(OS([NH-])(=O)=O)c1	mol28366	N#Cc1cccc(OS(N)(=O)=O)c1
9.66	AttenGpKa training set	0	-1	CC(=O)c1ccc(S(N)(=O)=O)cc1	CC(=O)c1ccc(S([NH-])(=O)=O)cc1,[CH2-]C(=O)c1ccc(S(N)(=O)=O)cc1	mol28369	CC(=O)c1ccc(S(N)(=O)=O)cc1
4.72	AttenGpKa training set	0	-1	CC(=O)NS(=O)(=O)c1ccccc1	CC(=O)[N-]S(=O)(=O)c1ccccc1	mol28370	CC(=O)NS(=O)(=O)c1ccccc1
10.7	AttenGpKa training set	0	-1	CCNS(=O)(=O)c1ccc(N)cc1	CC[N-]S(=O)(=O)c1ccc(N)cc1	mol28372	CCNS(=O)(=O)c1ccc(N)cc1
2.11	AttenGpKa training set	1	0	CN(C)S(=O)(=O)c1ccc([NH3+])cc1,C[NH+](C)S(=O)(=O)c1ccc(N)cc1	CN(C)S(=O)(=O)c1ccc(N)cc1	mol13884	CN(C)S(=O)(=O)c1ccc(N)cc1
8.67	AttenGpKa training set	0	-1	NS(=O)(=O)c1ccccc1[N+](=O)[O-]	[NH-]S(=O)(=O)c1ccccc1[N+](=O)[O-]	mol28376	NS(=O)(=O)c1ccccc1[N+](=O)[O-]
9.3075	AttenGpKa training set	0	-1	NS(=O)(=O)c1cccc([N+](=O)[O-])c1	[NH-]S(=O)(=O)c1cccc([N+](=O)[O-])c1	mol9896	NS(=O)(=O)c1cccc([N+](=O)[O-])c1
8.936666667	AttenGpKa training set	0	-1	NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	[NH-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1	mol9897	NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
1.62	AttenGpKa training set	0	-1	COc1ccc(NS(=O)(=O)O)cc1,COc1ccc([NH2+]S(=O)(=O)[O-])cc1	COc1ccc([N-]S(=O)(=O)O)cc1,COc1ccc(NS(=O)(=O)[O-])cc1	mol28378	COc1ccc(NS(=O)(=O)O)cc1
9.84	AttenGpKa training set	0	-1	Cc1cc(S(N)(=O)=O)ccc1Cl	Cc1cc(S([NH-])(=O)=O)ccc1Cl	mol28381	Cc1cc(S(N)(=O)=O)ccc1Cl
4.41	AttenGpKa training set	0	-1	Cc1ccc(S(=O)(=O)NCl)cc1	Cc1ccc(S(=O)(=O)[N-]Cl)cc1	mol28382	Cc1ccc(S(=O)(=O)NCl)cc1
11.1	AttenGpKa training set	0	-1	CNS(=O)(=O)c1ccc(Cl)cc1	C[N-]S(=O)(=O)c1ccc(Cl)cc1	mol18056	CNS(=O)(=O)c1ccc(Cl)cc1
-2.67	AttenGpKa training set	0	-1	O=S(=O)([O-])[NH2+]c1cccc(Cl)c1,O=S(=O)(O)Nc1cccc(Cl)c1	O=S(=O)([O-])Nc1cccc(Cl)c1,O=S(=O)(O)[N-]c1cccc(Cl)c1	mol28385	O=S(=O)(O)Nc1cccc(Cl)c1
7.88	AttenGpKa training set	0	-1	NS(=O)(=O)Oc1ccc(Cl)cc1	[NH-]S(=O)(=O)Oc1ccc(Cl)cc1	mol28386	NS(=O)(=O)Oc1ccc(Cl)cc1
6.19	AttenGpKa training set	0	-1	O=S(=O)(Nc1ccccc1)C(F)F	O=S(=O)(Nc1ccccc1)[C-](F)F,O=S(=O)([N-]c1ccccc1)C(F)F	mol28387	O=S(=O)(Nc1ccccc1)C(F)F
-4.4	AttenGpKa training set	0	-1	O=S(=O)(O)Oc1cccc(Cl)c1	O=S(=O)([O-])Oc1cccc(Cl)c1	mol28389	O=S(=O)(O)Oc1cccc(Cl)c1
0.425	AttenGpKa training set	0	-1	O=S(=O)(O)c1cccc2ccccc12	O=S(=O)([O-])c1cccc2ccccc12	mol1439	O=S(=O)(O)c1cccc2ccccc12
-3.4	AttenGpKa training set	0	-1	O=S(=O)(O)c1cccc2ccccc12	O=S(=O)([O-])c1cccc2ccccc12	mol1439	O=S(=O)(O)c1cccc2ccccc12
-0.715	AttenGpKa training set	0	-1	O=S(=O)(O)c1ccc2ccccc2c1	O=S(=O)([O-])c1ccc2ccccc2c1	mol28390	O=S(=O)(O)c1ccc2ccccc2c1
-4.0	AttenGpKa training set	0	-1	O=S(=O)(O)c1ccc2ccccc2c1	O=S(=O)([O-])c1ccc2ccccc2c1	mol28390	O=S(=O)(O)c1ccc2ccccc2c1
2.44	AttenGpKa training set	0	-1	O=C(NS(=O)(=O)F)c1ccsc1	O=C([N-]S(=O)(=O)F)c1ccsc1	mol28391	O=C(NS(=O)(=O)F)c1ccsc1
5.15	AttenGpKa training set	0	-1	CC(C)(C(N)=O)S(=O)(=O)NC(N)=O	CC(C)(C(N)=O)S(=O)(=O)[N-]C(N)=O	mol13709	CC(C)(C(N)=O)S(=O)(=O)NC(N)=O
7.175	AttenGpKa training set	0	-1	O=S(=O)([O-])CCC[NH+]1CCOCC1,O=S(=O)(O)CCCN1CCOCC1	O=S(=O)([O-])CCCN1CCOCC1	mol13918	O=S(=O)(O)CCCN1CCOCC1
4.92	AttenGpKa training set	0	-1	CC(=O)NS(=O)(=O)c1ccc(C)cc1	CC(=O)[N-]S(=O)(=O)c1ccc(C)cc1	mol13310	CC(=O)NS(=O)(=O)c1ccc(C)cc1
7.16	AttenGpKa training set	0	-1	O=S(=O)(O)CCN(CCO)CCO,O=S(=O)([O-])CC[NH+](CCO)CCO	O=S(=O)([O-])CCN(CCO)CCO	mol8506	O=S(=O)(O)CCN(CCO)CCO
7.8	AttenGpKa training set	0	-1	NS(=O)(=O)c1nc2ccccc2s1	[NH-]S(=O)(=O)c1nc2ccccc2s1	mol13767	NS(=O)(=O)c1nc2ccccc2s1
5.39	AttenGpKa training set	0	-1	CC(=O)NS(=O)(=O)c1ccc(N)cc1	CC(=O)[N-]S(=O)(=O)c1ccc(N)cc1	mol611	CC(=O)NS(=O)(=O)c1ccc(N)cc1
1.78	AttenGpKa training set	1	0	CC(=O)NS(=O)(=O)c1ccc([NH3+])cc1	CC(=O)NS(=O)(=O)c1ccc(N)cc1	mol611	CC(=O)NS(=O)(=O)c1ccc(N)cc1
4.77	AttenGpKa training set	0	-1	CNC(=O)NS(=O)(=O)c1ccccc1	CNC(=O)[N-]S(=O)(=O)c1ccccc1,C[N-]C(=O)NS(=O)(=O)c1ccccc1	mol28397	CNC(=O)NS(=O)(=O)c1ccccc1
10.4	AttenGpKa training set	0	-1	CC(=O)Nc1ccc(S(N)(=O)=O)cc1	CC(=O)Nc1ccc(S([NH-])(=O)=O)cc1	mol3313	CC(=O)Nc1ccc(S(N)(=O)=O)cc1
9.86	AttenGpKa training set	0	-1	CC(=O)Nc1ccc(S(N)(=O)=O)cc1	CC(=O)Nc1ccc(S([NH-])(=O)=O)cc1	mol3313	CC(=O)Nc1ccc(S(N)(=O)=O)cc1
2.48	AttenGpKa training set	2	1	NC(=[NH2+])NS(=O)(=O)c1ccc([NH3+])cc1	NC(=[NH2+])NS(=O)(=O)c1ccc(N)cc1,N=C(N)NS(=O)(=O)c1ccc([NH3+])cc1	mol3353	N=C(N)NS(=O)(=O)c1ccc(N)cc1
4.75	AttenGpKa training set	1	0	NC(=[NH2+])NS(=O)(=O)c1ccc(N)cc1,N=C(N)NS(=O)(=O)c1ccc([NH3+])cc1	N=C(N)NS(=O)(=O)c1ccc(N)cc1	mol3353	N=C(N)NS(=O)(=O)c1ccc(N)cc1
11.25	AttenGpKa training set	0	-1	N=C(N)NS(=O)(=O)c1ccc(N)cc1	[N-]=C(N)NS(=O)(=O)c1ccc(N)cc1,N=C(N)[N-]S(=O)(=O)c1ccc(N)cc1	mol3353	N=C(N)NS(=O)(=O)c1ccc(N)cc1
1.78	AttenGpKa training set	2	1	NC(=[OH+])NS(=O)(=O)c1ccc([NH3+])cc1	NC(=O)NS(=O)(=O)c1ccc([NH3+])cc1	mol3325	NC(=O)NS(=O)(=O)c1ccc(N)cc1
5.42	AttenGpKa training set	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
10.42	AttenGpKa training set	0	-1	CNS(=O)(=O)c1cccc([N+](=O)[O-])c1	C[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1	mol28400	CNS(=O)(=O)c1cccc([N+](=O)[O-])c1
2.3	AttenGpKa training set	1	0	Nc1ccc(S(=O)(=O)NCC[OH2+])cc1,[NH3+]c1ccc(S(=O)(=O)NCCO)cc1,Nc1ccc(S(=O)(=O)[NH2+]CCO)cc1	Nc1ccc(S(=O)(=O)NCCO)cc1	mol28402	Nc1ccc(S(=O)(=O)NCCO)cc1
10.92	AttenGpKa training set	0	-1	Nc1ccc(S(=O)(=O)NCCO)cc1	Nc1ccc(S(=O)(=O)NCC[O-])cc1,Nc1ccc(S(=O)(=O)[N-]CCO)cc1	mol28402	Nc1ccc(S(=O)(=O)NCCO)cc1
9.8	AttenGpKa training set	0	-1	CNS(=O)(=O)Oc1ccc(Cl)cc1	C[N-]S(=O)(=O)Oc1ccc(Cl)cc1	mol28403	CNS(=O)(=O)Oc1ccc(Cl)cc1
-1.45	AttenGpKa training set	0	-1	O=S(=O)([O-])[NH2+]c1cccc2ccccc12,O=S(=O)(O)Nc1cccc2ccccc12	O=S(=O)(O)[N-]c1cccc2ccccc12,O=S(=O)([O-])Nc1cccc2ccccc12	mol28404	O=S(=O)(O)Nc1cccc2ccccc12
4.0	AttenGpKa training set	0	-1	O=S(=O)(NCl)c1ccc(Cl)cc1	O=S(=O)([N-]Cl)c1ccc(Cl)cc1	mol28408	O=S(=O)(NCl)c1ccc(Cl)cc1
9.27	AttenGpKa training set	0	-1	NS(=O)(=O)c1ccc(Cl)c(Cl)c1	[NH-]S(=O)(=O)c1ccc(Cl)c(Cl)c1	mol12673	NS(=O)(=O)c1ccc(Cl)c(Cl)c1
4.45	AttenGpKa training set	0	-1	O=S(=O)(Nc1ccccc1)C(F)(F)F	O=S(=O)([N-]c1ccccc1)C(F)(F)F	mol13277	O=S(=O)(Nc1ccccc1)C(F)(F)F
8.98	AttenGpKa training set	0	-1	NS(=O)(=O)c1cccc(C(F)(F)F)c1	[NH-]S(=O)(=O)c1cccc(C(F)(F)F)c1	mol13278	NS(=O)(=O)c1cccc(C(F)(F)F)c1
5.11	AttenGpKa training set	0	-1	CCNC(=O)NS(=O)(=O)c1ccccc1	CCNC(=O)[N-]S(=O)(=O)c1ccccc1,CC[N-]C(=O)NS(=O)(=O)c1ccccc1	mol28409	CCNC(=O)NS(=O)(=O)c1ccccc1
7.43	AttenGpKa training set	0	-1	O=S(=O)([O-])CC[NH2+]C(CO)(CO)CO,O=S(=O)(O)CCNC(CO)(CO)CO	O=S(=O)([O-])CCNC(CO)(CO)CO	mol8587	O=S(=O)(O)CCNC(CO)(CO)CO
1.3	AttenGpKa training set	2	1	NC(=[NH2+])N[NH2+]S(=O)(=O)c1ccc(N)cc1,N=C(N)N[NH2+]S(=O)(=O)c1ccc([NH3+])cc1,NC(=[NH2+])NNS(=O)(=O)c1ccc([NH3+])cc1	N=C(N)N[NH2+]S(=O)(=O)c1ccc(N)cc1,NC(=[NH2+])NNS(=O)(=O)c1ccc(N)cc1,N=C(N)NNS(=O)(=O)c1ccc([NH3+])cc1	mol28412	N=C(N)NNS(=O)(=O)c1ccc(N)cc1
4.48	AttenGpKa training set	1	0	N=C(N)N[NH2+]S(=O)(=O)c1ccc(N)cc1,NC(=[NH2+])NNS(=O)(=O)c1ccc(N)cc1,N=C(N)NNS(=O)(=O)c1ccc([NH3+])cc1	N=C(N)NNS(=O)(=O)c1ccc(N)cc1	mol28412	N=C(N)NNS(=O)(=O)c1ccc(N)cc1
8.5	AttenGpKa training set	0	-1	CC1=NS(=O)(=O)c2cc(Cl)ccc2N1	CC1=NS(=O)(=O)c2cc(Cl)ccc2[N-]1	mol532	CC1=NS(=O)(=O)c2cc(Cl)ccc2N1
3.52	AttenGpKa training set	0	-1	Nc1ccc(S(=O)(=O)NCC(=O)O)cc1,Nc1ccc(S(=O)(=O)[NH2+]CC(=O)[O-])cc1,[NH3+]c1ccc(S(=O)(=O)NCC(=O)[O-])cc1	Nc1ccc(S(=O)(=O)[N-]CC(=O)O)cc1,Nc1ccc(S(=O)(=O)NCC(=O)[O-])cc1	mol28413	Nc1ccc(S(=O)(=O)NCC(=O)O)cc1
8.88	AttenGpKa training set	0	-1	CNS(=O)(=O)Oc1ccc([N+](=O)[O-])cc1	C[N-]S(=O)(=O)Oc1ccc([N+](=O)[O-])cc1	mol28414	CNS(=O)(=O)Oc1ccc([N+](=O)[O-])cc1
8.7	AttenGpKa training set	0	-1	CNS(=O)(=O)Oc1cccc([N+](=O)[O-])c1	C[N-]S(=O)(=O)Oc1cccc([N+](=O)[O-])c1	mol28415	CNS(=O)(=O)Oc1cccc([N+](=O)[O-])c1
8.4	AttenGpKa training set	0	-1	O=S(=O)(Nc1ccccc1)c1ccccc1	O=S(=O)([N-]c1ccccc1)c1ccccc1	mol795	O=S(=O)(Nc1ccccc1)c1ccccc1
9.87	AttenGpKa training set	0	-1	NS(=O)(=O)c1ccc(Br)cc1	[NH-]S(=O)(=O)c1ccc(Br)cc1	mol28418	NS(=O)(=O)c1ccc(Br)cc1
9.34	AttenGpKa training set	0	-1	NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1	[NH-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1	mol28419	NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
3.5	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(S(=O)(=O)NCl)cc1	O=[N+]([O-])c1ccc(S(=O)(=O)[N-]Cl)cc1	mol28420	O=[N+]([O-])c1ccc(S(=O)(=O)NCl)cc1
9.39	AttenGpKa training set	-1	-2	[NH-]S(=O)(=O)c1cccc(S(N)(=O)=O)c1	[NH-]S(=O)(=O)c1cccc(S([NH-])(=O)=O)c1	mol28421	NS(=O)(=O)c1cccc(S(N)(=O)=O)c1
9.4	AttenGpKa training set	0	-1	NS(=O)(=O)c1ccc(S(N)(=O)=O)cc1	[NH-]S(=O)(=O)c1ccc(S(N)(=O)=O)cc1	mol28422	NS(=O)(=O)c1ccc(S(N)(=O)=O)cc1
4.1	AttenGpKa training set	1	0	O=C(NC(=[OH+])c1cccs1)c1cccs1	O=C(NC(=O)c1cccs1)c1cccs1	mol28423	O=C(NC(=O)c1cccs1)c1cccs1
9.72	AttenGpKa training set	0	-1	Nc1ccc(S(=O)(=O)Nc2ncc[nH]2)cc1	Nc1ccc(S(=O)(=O)Nc2ncc[n-]2)cc1,Nc1ccc(S(=O)(=O)[N-]c2ncc[nH]2)cc1	mol14536	Nc1ccc(S(=O)(=O)Nc2ncc[nH]2)cc1
3.0	AttenGpKa training set	1	0	O=S(=O)([O-])CC[NH+]1CC[NH+](CCO)CC1,O=S(=O)(O)CCN1CC[NH+](CCO)CC1,O=S(=O)(O)CCN1CCN(CC[OH2+])CC1,O=S(=O)(O)CC[NH+]1CCN(CCO)CC1	O=S(=O)([O-])CC[NH+]1CCN(CCO)CC1,O=S(=O)(O)CCN1CCN(CCO)CC1,O=S(=O)([O-])CCN1CC[NH+](CCO)CC1	mol28425	O=S(=O)(O)CCN1CCN(CCO)CC1
7.5	AttenGpKa training set	0	-1	O=S(=O)([O-])CC[NH+]1CCN(CCO)CC1,O=S(=O)(O)CCN1CCN(CCO)CC1,O=S(=O)([O-])CCN1CC[NH+](CCO)CC1	O=S(=O)(O)CCN1CCN(CC[O-])CC1,O=S(=O)([O-])CCN1CCN(CCO)CC1	mol28425	O=S(=O)(O)CCN1CCN(CCO)CC1
6.82	AttenGpKa training set	0	-1	O=S(=O)(NCc1ccccc1)C(F)(F)F	O=S(=O)([N-]Cc1ccccc1)C(F)(F)F	mol28426	O=S(=O)(NCc1ccccc1)C(F)(F)F
6.5	AttenGpKa training set	0	-1	Nc1ccc(S(=O)(=O)Nc2ncco2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ncco2)cc1	mol14608	Nc1ccc(S(=O)(=O)Nc2ncco2)cc1
2.85	AttenGpKa training set	1	0	Nc1ccc(S(=O)(=O)[NH2+]n2cnnc2)cc1,Nc1ccc(S(=O)(=O)Nn2cn[nH+]c2)cc1,[NH3+]c1ccc(S(=O)(=O)Nn2cnnc2)cc1	Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1	mol28428	Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1
4.66	AttenGpKa training set	0	-1	Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1	Nc1ccc(S(=O)(=O)[N-]n2cnnc2)cc1	mol28428	Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1
2.15	AttenGpKa training set	1	0	[NH3+]c1ccc(S(=O)(=O)Nc2nnc[nH]2)cc1,Nc1ccc(S(=O)(=O)Nc2n[nH+]c[nH]2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2nnc[nH]2)cc1,Nc1ccc(S(=O)(=O)Nc2[nH]cn[nH+]2)cc1	Nc1ccc(S(=O)(=O)Nc2nnc[nH]2)cc1	mol28429	Nc1ccc(S(=O)(=O)Nc2nnc[nH]2)cc1
4.77	AttenGpKa training set	0	-1	Nc1ccc(S(=O)(=O)Nc2nnc[nH]2)cc1	Nc1ccc(S(=O)(=O)Nc2nnc[n-]2)cc1,Nc1ccc(S(=O)(=O)[N-]c2nnc[nH]2)cc1	mol28429	Nc1ccc(S(=O)(=O)Nc2nnc[nH]2)cc1
9.925	AttenGpKa training set	0	-1	Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O,[NH3+]c1ccc([O-])c2c1C(=O)c1ccccc1C2=O	Nc1ccc([O-])c2c1C(=O)c1ccccc1C2=O,[NH-]c1ccc(O)c2c1C(=O)c1ccccc1C2=O	mol28430	Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O
4.7	AttenGpKa training set	0	-1	C=CCNC(=O)NS(=O)(=O)c1ccccc1	C=CC[N-]C(=O)NS(=O)(=O)c1ccccc1,C=CCNC(=O)[N-]S(=O)(=O)c1ccccc1	mol28431	C=CCNC(=O)NS(=O)(=O)c1ccccc1
3.96	AttenGpKa training set	0	-1	CCN1c2ccc(C(C)=O)cc2NS1(=O)=O	[CH2-]C(=O)c1ccc2c(c1)NS(=O)(=O)N2CC,CCN1c2ccc(C(C)=O)cc2[N-]S1(=O)=O	mol28432	CCN1c2ccc(C(C)=O)cc2NS1(=O)=O
7.5	AttenGpKa training set	0	-1	NS(=O)(=O)Oc1cc(Cl)cc(Cl)c1	[NH-]S(=O)(=O)Oc1cc(Cl)cc(Cl)c1	mol28433	NS(=O)(=O)Oc1cc(Cl)cc(Cl)c1
9.12	AttenGpKa training set	0	-1	CC(C)(C)[C@]1(O)NS(=O)(=O)c2ccccc21,CC(C)(C)[C@]1([O-])[NH2+]S(=O)(=O)c2ccccc21	CC(C)(C)[C@]1([O-])NS(=O)(=O)c2ccccc21,CC(C)(C)[C@]1(O)[N-]S(=O)(=O)c2ccccc21	mol28434	CC(C)(C)C1(O)NS(=O)(=O)c2ccccc21
5.08	AttenGpKa training set	0	-1	CCCNC(=O)NS(=O)(=O)c1ccccc1	CCC[N-]C(=O)NS(=O)(=O)c1ccccc1,CCCNC(=O)[N-]S(=O)(=O)c1ccccc1	mol28437	CCCNC(=O)NS(=O)(=O)c1ccccc1
4.99	AttenGpKa training set	0	-1	CC(C)NC(=O)NS(=O)(=O)c1ccccc1	CC(C)NC(=O)[N-]S(=O)(=O)c1ccccc1,CC(C)[N-]C(=O)NS(=O)(=O)c1ccccc1	mol28438	CC(C)NC(=O)NS(=O)(=O)c1ccccc1
3.97	AttenGpKa training set	0	-1	CC(=O)NS(=O)(=O)c1cccc([N+](=O)[O-])c1	CC(=O)[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1	mol28441	CC(=O)NS(=O)(=O)c1cccc([N+](=O)[O-])c1
8.75	AttenGpKa training set	0	-1	NS(=O)(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	[NH-]S(=O)(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol28443	NS(=O)(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
11.25	AttenGpKa training set	0	-1	O=S(=O)(NCc1ccccc1)c1ccccc1	O=S(=O)([N-]Cc1ccccc1)c1ccccc1	mol28444	O=S(=O)(NCc1ccccc1)c1ccccc1
8.46	AttenGpKa training set	0	-1	Cc1ccc(S(=O)(=O)Nc2ccccc2)cc1	Cc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1	mol819	Cc1ccc(S(=O)(=O)Nc2ccccc2)cc1
8.64	AttenGpKa training set	0	-1	Cc1ccc(NS(=O)(=O)c2ccccc2)cc1	Cc1ccc([N-]S(=O)(=O)c2ccccc2)cc1	mol820	Cc1ccc(NS(=O)(=O)c2ccccc2)cc1
8.47	AttenGpKa training set	0	-1	Cc1cccc(NS(=O)(=O)c2ccccc2)c1	Cc1cccc([N-]S(=O)(=O)c2ccccc2)c1	mol15196	Cc1cccc(NS(=O)(=O)c2ccccc2)c1
1.6	AttenGpKa training set	2	1	[NH3+]c1ccc(S(=O)(=O)NC(=[OH+])CCl)cc1	[NH3+]c1ccc(S(=O)(=O)NC(=O)CCl)cc1,Nc1ccc(S(=O)(=O)NC(=[OH+])CCl)cc1	mol28448	Nc1ccc(S(=O)(=O)NC(=O)CCl)cc1
3.79	AttenGpKa training set	0	-1	Nc1ccc(S(=O)(=O)NC(=O)CCl)cc1	Nc1ccc(S(=O)(=O)[N-]C(=O)CCl)cc1,Nc1ccc(S(=O)(=O)NC(=O)[CH-]Cl)cc1	mol28448	Nc1ccc(S(=O)(=O)NC(=O)CCl)cc1
4.52	AttenGpKa training set	0	-1	CNC(=O)NS(=O)(=O)c1ccc(Cl)cc1	CNC(=O)[N-]S(=O)(=O)c1ccc(Cl)cc1,C[N-]C(=O)NS(=O)(=O)c1ccc(Cl)cc1	mol28449	CNC(=O)NS(=O)(=O)c1ccc(Cl)cc1
2.15	AttenGpKa training set	1	0	[NH3+]c1ccc(S(=O)(=O)Nc2ccccc2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2ccccc2)cc1	Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1	mol11789	Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1
9.156666667	AttenGpKa training set	0	-1	Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1	mol11789	Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1
1.16	AttenGpKa training set	1	0	Nc1ccc(S(=O)(=O)c2ccc([NH3+])cc2)cc1	Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1	mol21799	Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
2.25	AttenGpKa training set	1	0	Nc1ccc(S(=O)(=O)c2ccc([NH3+])cc2)cc1	Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1	mol21799	Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
10.85	AttenGpKa training set	0	-1	O=S(=O)(NCc1ccccc1)c1ccccn1	O=S(=O)([N-]Cc1ccccc1)c1ccccn1	mol28453	O=S(=O)(NCc1ccccc1)c1ccccn1
10.55	AttenGpKa training set	0	-1	O=S(=O)(NCc1ccccc1)c1cccnc1	O=S(=O)([N-]Cc1ccccc1)c1cccnc1	mol28454	O=S(=O)(NCc1ccccc1)c1cccnc1
10.05	AttenGpKa training set	0	-1	O=S(=O)(NCc1ccccc1)c1ccncc1	O=S(=O)([N-]Cc1ccccc1)c1ccncc1	mol28455	O=S(=O)(NCc1ccccc1)c1ccncc1
9.05	AttenGpKa training set	0	-1	Nc1ccc(NS(=O)(=O)c2ccccc2)cc1	Nc1ccc([N-]S(=O)(=O)c2ccccc2)cc1	mol11790	Nc1ccc(NS(=O)(=O)c2ccccc2)cc1
9.75	AttenGpKa training set	0	-1	O=S(=O)(NCc1ccccc1)c1ncccn1	O=S(=O)([N-]Cc1ccccc1)c1ncccn1	mol28462	O=S(=O)(NCc1ccccc1)c1ncccn1
8.43	AttenGpKa training set	0	-1	Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1	mol3373	Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
2.58	AttenGpKa training set	1	0	[NH3+]c1ccc(S(=O)(=O)Nc2ccccn2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2ccccn2)cc1,Nc1ccc(S(=O)(=O)Nc2cccc[nH+]2)cc1	Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1	mol3373	Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
3.0	AttenGpKa training set	1	0	[NH3+]c1ccc(S(=O)(=O)Nc2ccccn2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2ccccn2)cc1,Nc1ccc(S(=O)(=O)Nc2cccc[nH+]2)cc1	Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1	mol3373	Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
1.6	AttenGpKa training set	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
3.0	AttenGpKa training set	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
7.89	AttenGpKa training set	0	-1	Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1	Nc1ccc(S(=O)(=O)[N-]c2cccnc2)cc1	mol3789	Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1
1.3	AttenGpKa training set	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
2.48	AttenGpKa training set	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
7.06	AttenGpKa training set	0	-1	Nc1ccc(S(=O)(=O)Nc2cccnn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2cccnn2)cc1	mol4048	Nc1ccc(S(=O)(=O)Nc2cccnn2)cc1
1.3	AttenGpKa training set	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
3.34	AttenGpKa training set	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
6.17	AttenGpKa training set	0	-1	Nc1ccc(S(=O)(=O)Nc2ccncn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccncn2)cc1	mol4221	Nc1ccc(S(=O)(=O)Nc2ccncn2)cc1
1.9	AttenGpKa training set	1	0	Nc1ccc(S(=O)(=O)[NH2+]c2cncnc2)cc1,[NH3+]c1ccc(S(=O)(=O)Nc2cncnc2)cc1,Nc1ccc(S(=O)(=O)Nc2cnc[nH+]c2)cc1	Nc1ccc(S(=O)(=O)Nc2cncnc2)cc1	mol4222	Nc1ccc(S(=O)(=O)Nc2cncnc2)cc1
6.62	AttenGpKa training set	0	-1	Nc1ccc(S(=O)(=O)Nc2cncnc2)cc1	Nc1ccc(S(=O)(=O)[N-]c2cncnc2)cc1	mol4222	Nc1ccc(S(=O)(=O)Nc2cncnc2)cc1
2.0	AttenGpKa training set	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
6.48	AttenGpKa training set	0	-1	Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1	mol606	Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
1.78	AttenGpKa training set	1	0	Nc1ccc(S(=O)(=O)Nc2c[nH+]ccn2)cc1,[NH3+]c1ccc(S(=O)(=O)Nc2cnccn2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2cnccn2)cc1,Nc1ccc(S(=O)(=O)Nc2cncc[nH+]2)cc1	Nc1ccc(S(=O)(=O)Nc2cnccn2)cc1	mol3998	Nc1ccc(S(=O)(=O)Nc2cnccn2)cc1
6.04	AttenGpKa training set	0	-1	Nc1ccc(S(=O)(=O)Nc2cnccn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2cnccn2)cc1	mol3998	Nc1ccc(S(=O)(=O)Nc2cnccn2)cc1
7.92	AttenGpKa training set	0	-1	NS(=O)(=O)Oc1ccc(Br)cc1	[NH-]S(=O)(=O)Oc1ccc(Br)cc1	mol28465	NS(=O)(=O)Oc1ccc(Br)cc1
7.58	AttenGpKa training set	0	-1	O=S(=O)(Nc1cccc(F)c1)c1ccccc1	O=S(=O)([N-]c1cccc(F)c1)c1ccccc1	mol15194	O=S(=O)(Nc1cccc(F)c1)c1ccccc1
2.26	AttenGpKa training set	1	0	Nc1ccc(S(=O)(=O)[NH2+]Cc2ccco2)cc1,[NH3+]c1ccc(S(=O)(=O)NCc2ccco2)cc1	Nc1ccc(S(=O)(=O)NCc2ccco2)cc1	mol15167	Nc1ccc(S(=O)(=O)NCc2ccco2)cc1
10.88	AttenGpKa training set	0	-1	Nc1ccc(S(=O)(=O)NCc2ccco2)cc1	Nc1ccc(S(=O)(=O)[N-]Cc2ccco2)cc1	mol15167	Nc1ccc(S(=O)(=O)NCc2ccco2)cc1
4.82	AttenGpKa training set	0	-1	CCc1ccc(NS(=O)(=O)C(F)(F)F)cc1	CCc1ccc([N-]S(=O)(=O)C(F)(F)F)cc1	mol28468	CCc1ccc(NS(=O)(=O)C(F)(F)F)cc1
1.67	AttenGpKa training set	1	0	Cc1cc([NH2+]S(=O)(=O)c2ccc(N)cc2)no1,Cc1cc(NS(=O)(=O)c2ccc(N)cc2)[nH+]o1,Cc1cc(NS(=O)(=O)c2ccc([NH3+])cc2)no1	Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1	mol17513	Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1
5.51	AttenGpKa training set	0	-1	Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1	Cc1cc([N-]S(=O)(=O)c2ccc(N)cc2)no1	mol17513	Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1
4.2	AttenGpKa training set	0	-1	Cc1cc(NS(=O)(=O)c2ccc(N)cc2)on1	Cc1cc([N-]S(=O)(=O)c2ccc(N)cc2)on1	mol28469	Cc1cc(NS(=O)(=O)c2ccc(N)cc2)on1
2.2	AttenGpKa training set	1	0	Cc1n[nH+]c(NS(=O)(=O)c2ccc(N)cc2)[nH]1,Cc1nnc(NS(=O)(=O)c2ccc([NH3+])cc2)[nH]1,Cc1[nH]c(NS(=O)(=O)c2ccc(N)cc2)n[nH+]1,Cc1nnc([NH2+]S(=O)(=O)c2ccc(N)cc2)[nH]1	Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)[nH]1	mol28470	Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)[nH]1
5.45	AttenGpKa training set	0	-1	Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)[nH]1	Cc1nnc([N-]S(=O)(=O)c2ccc(N)cc2)[nH]1,Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)[n-]1	mol28470	Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)[nH]1
1.9	AttenGpKa training set	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	AttenGpKa training set	0	-1	Cc1nonc1NS(=O)(=O)c1ccc(N)cc1	Cc1nonc1[N-]S(=O)(=O)c1ccc(N)cc1	mol4245	Cc1nonc1NS(=O)(=O)c1ccc(N)cc1
7.13	AttenGpKa training set	0	-1	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1	mol4236	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
2.13	AttenGpKa training set	1	0	Nc1ccc(S(=O)(=O)Nc2[nH+]ccs2)cc1,[NH3+]c1ccc(S(=O)(=O)Nc2nccs2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2nccs2)cc1	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	mol4236	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
4.9	AttenGpKa training set	0	-1	COc1ccc(NS(=O)(=O)C(F)(F)F)cc1	COc1ccc([N-]S(=O)(=O)C(F)(F)F)cc1	mol28475	COc1ccc(NS(=O)(=O)C(F)(F)F)cc1
1.7	AttenGpKa training set	1	0	CC1=C[NH+](NS(=O)(=O)c2ccc(N)cc2)NO1,CC1=CN(NS(=O)(=O)c2ccc([NH3+])cc2)NO1,CC1=CN([NH2+]S(=O)(=O)c2ccc(N)cc2)NO1,CC1=CN(NS(=O)(=O)c2ccc(N)cc2)[NH2+]O1	CC1=CN(NS(=O)(=O)c2ccc(N)cc2)NO1	mol28478	CC1=CN(NS(=O)(=O)c2ccc(N)cc2)NO1
4.4	AttenGpKa training set	0	-1	CC1=CN(NS(=O)(=O)c2ccc(N)cc2)NO1	CC1=CN([N-]S(=O)(=O)c2ccc(N)cc2)NO1	mol28478	CC1=CN(NS(=O)(=O)c2ccc(N)cc2)NO1
5.42	AttenGpKa training set	0	-1	CC(C)(C)NC(=O)NS(=O)(=O)c1ccccc1	CC(C)(C)[N-]C(=O)NS(=O)(=O)c1ccccc1,CC(C)(C)NC(=O)[N-]S(=O)(=O)c1ccccc1	mol28479	CC(C)(C)NC(=O)NS(=O)(=O)c1ccccc1
5.02	AttenGpKa training set	0	-1	CCCCNC(=O)NS(=O)(=O)c1ccccc1	CCCCNC(=O)[N-]S(=O)(=O)c1ccccc1,CCCC[N-]C(=O)NS(=O)(=O)c1ccccc1	mol28480	CCCCNC(=O)NS(=O)(=O)c1ccccc1
4.94	AttenGpKa training set	0	-1	CC(C)CNC(=O)NS(=O)(=O)c1ccccc1	CC(C)CNC(=O)[N-]S(=O)(=O)c1ccccc1,CC(C)C[N-]C(=O)NS(=O)(=O)c1ccccc1	mol28481	CC(C)CNC(=O)NS(=O)(=O)c1ccccc1
0.27	AttenGpKa training set	0	-1	O=S(=O)(O)c1cccc2cc3ccccc3cc12	O=S(=O)([O-])c1cccc2cc3ccccc3cc12	mol28484	O=S(=O)(O)c1cccc2cc3ccccc3cc12
0.38	AttenGpKa training set	0	-1	O=S(=O)(O)c1ccc2cc3ccccc3cc2c1	O=S(=O)([O-])c1ccc2cc3ccccc3cc2c1	mol28485	O=S(=O)(O)c1ccc2cc3ccccc3cc2c1
6.7	AttenGpKa training set	0	-1	N#Cc1ccc(NS(=O)(=O)c2ccccc2)cc1	N#Cc1ccc([N-]S(=O)(=O)c2ccccc2)cc1	mol14927	N#Cc1ccc(NS(=O)(=O)c2ccccc2)cc1
7.18	AttenGpKa training set	0	-1	N#Cc1cccc(NS(=O)(=O)c2ccccc2)c1	N#Cc1cccc([N-]S(=O)(=O)c2ccccc2)c1	mol14928	N#Cc1cccc(NS(=O)(=O)c2ccccc2)c1
3.9	AttenGpKa training set	0	-1	O=S(=O)(Nc1ccc(Cl)cc1)C(F)(F)F	O=S(=O)([N-]c1ccc(Cl)cc1)C(F)(F)F	mol14331	O=S(=O)(Nc1ccc(Cl)cc1)C(F)(F)F
3.94	AttenGpKa training set	0	-1	CNC(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	C[N-]C(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1,CNC(=O)[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1	mol28489	CNC(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
3.44	AttenGpKa training set	0	-1	O=S(=O)(Nc1ccc(F)cc1F)C(F)(F)F	O=S(=O)([N-]c1ccc(F)cc1F)C(F)(F)F	mol28492	O=S(=O)(Nc1ccc(F)cc1F)C(F)(F)F
3.95	AttenGpKa training set	0	-1	O=C(NS(=O)(=O)c1ccccc1)c1ccccc1	O=C([N-]S(=O)(=O)c1ccccc1)c1ccccc1	mol28493	O=C(NS(=O)(=O)c1ccccc1)c1ccccc1
11.55	AttenGpKa training set	0	-1	Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1	Cc1ccc(S(=O)(=O)[N-]Cc2ccccc2)cc1	mol28496	Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1
4.49	AttenGpKa training set	0	-1	CCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1	CC[N-]C(=O)NS(=O)(=O)c1ccc(Cl)cc1,CCNC(=O)[N-]S(=O)(=O)c1ccc(Cl)cc1	mol28498	CCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1
9.395	AttenGpKa training set	0	-1	Cc1cccc(NS(=O)(=O)c2ccc(N)cc2)c1	Cc1cccc([N-]S(=O)(=O)c2ccc(N)cc2)c1	mol11923	Cc1cccc(NS(=O)(=O)c2ccc(N)cc2)c1
2.11	AttenGpKa training set	1	0	Cc1cccc(NS(=O)(=O)c2ccc([NH3+])cc2)c1,Cc1cccc([NH2+]S(=O)(=O)c2ccc(N)cc2)c1	Cc1cccc(NS(=O)(=O)c2ccc(N)cc2)c1	mol11923	Cc1cccc(NS(=O)(=O)c2ccc(N)cc2)c1
2.15	AttenGpKa training set	1	0	Cc1ccc([NH2+]S(=O)(=O)c2ccc(N)cc2)cc1,Cc1ccc(NS(=O)(=O)c2ccc([NH3+])cc2)cc1	Cc1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1	mol11924	Cc1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1
9.535	AttenGpKa training set	0	-1	Cc1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1	Cc1ccc([N-]S(=O)(=O)c2ccc(N)cc2)cc1	mol11924	Cc1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1
2.04	AttenGpKa training set	1	0	Cc1ccccc1NS(=O)(=O)c1ccc([NH3+])cc1,Cc1ccccc1[NH2+]S(=O)(=O)c1ccc(N)cc1	Cc1ccccc1NS(=O)(=O)c1ccc(N)cc1	mol28501	Cc1ccccc1NS(=O)(=O)c1ccc(N)cc1
9.96	AttenGpKa training set	0	-1	Cc1ccccc1NS(=O)(=O)c1ccc(N)cc1	Cc1ccccc1[N-]S(=O)(=O)c1ccc(N)cc1	mol28501	Cc1ccccc1NS(=O)(=O)c1ccc(N)cc1
8.66	AttenGpKa training set	0	-1	COc1ccc(S(=O)(=O)Nc2ccccc2)cc1	COc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1	mol821	COc1ccc(S(=O)(=O)Nc2ccccc2)cc1
8.8	AttenGpKa training set	0	-1	COc1ccc(NS(=O)(=O)c2ccccc2)cc1	COc1ccc([N-]S(=O)(=O)c2ccccc2)cc1	mol822	COc1ccc(NS(=O)(=O)c2ccccc2)cc1
7.93	AttenGpKa training set	0	-1	COc1cccc(NS(=O)(=O)c2ccccc2)c1	COc1cccc([N-]S(=O)(=O)c2ccccc2)c1	mol14967	COc1cccc(NS(=O)(=O)c2ccccc2)c1
1.85	AttenGpKa training set	2	1	[NH3+]c1ccc(NS(=O)(=O)c2ccc([NH3+])cc2)cc1,Nc1ccc([NH2+]S(=O)(=O)c2ccc([NH3+])cc2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2ccc([NH3+])cc2)cc1	Nc1ccc(NS(=O)(=O)c2ccc([NH3+])cc2)cc1,Nc1ccc([NH2+]S(=O)(=O)c2ccc(N)cc2)cc1,Nc1ccc(S(=O)(=O)Nc2ccc([NH3+])cc2)cc1	mol28504	Nc1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1
3.0	AttenGpKa training set	2	1	[NH3+]c1ccc(NS(=O)(=O)c2ccc([NH3+])cc2)cc1,Nc1ccc([NH2+]S(=O)(=O)c2ccc([NH3+])cc2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2ccc([NH3+])cc2)cc1	Nc1ccc(NS(=O)(=O)c2ccc([NH3+])cc2)cc1,Nc1ccc([NH2+]S(=O)(=O)c2ccc(N)cc2)cc1,Nc1ccc(S(=O)(=O)Nc2ccc([NH3+])cc2)cc1	mol28504	Nc1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1
10.22	AttenGpKa training set	0	-1	Nc1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1	Nc1ccc([N-]S(=O)(=O)c2ccc(N)cc2)cc1	mol28504	Nc1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1
-5.66	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(OS(=O)(=O)O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc(OS(=O)(=O)[O-])c([N+](=O)[O-])c1	mol28505	O=[N+]([O-])c1ccc(OS(=O)(=O)O)c([N+](=O)[O-])c1
3.1	AttenGpKa training set	0	-1	CCS(=O)(=O)NS(=O)(=O)c1ccc(N)cc1	CCS(=O)(=O)[N-]S(=O)(=O)c1ccc(N)cc1	mol28506	CCS(=O)(=O)NS(=O)(=O)c1ccc(N)cc1
3.48	AttenGpKa training set	0	-1	CCS(=O)(=O)NS(=O)(=O)c1ccc(N)cc1	CCS(=O)(=O)[N-]S(=O)(=O)c1ccc(N)cc1	mol28506	CCS(=O)(=O)NS(=O)(=O)c1ccc(N)cc1
1.9	AttenGpKa training set	2	1	Nc1ccc(S(=O)(=O)Nc2ccc([NH3+])[nH+]c2)cc1,Nc1ccc(NS(=O)(=O)c2ccc([NH3+])cc2)c[nH+]1,Nc1ccc(S(=O)(=O)[NH2+]c2ccc(N)[nH+]c2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2ccc([NH3+])nc2)cc1,Nc1ccc([NH2+]S(=O)(=O)c2ccc([NH3+])cc2)cn1,[NH3+]c1ccc(S(=O)(=O)Nc2ccc([NH3+])nc2)cc1	Nc1ccc(NS(=O)(=O)c2ccc([NH3+])cc2)cn1,Nc1ccc(S(=O)(=O)Nc2ccc([NH3+])nc2)cc1,Nc1ccc(S(=O)(=O)Nc2ccc(N)[nH+]c2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2ccc(N)nc2)cc1	mol3619	Nc1ccc(S(=O)(=O)Nc2ccc(N)nc2)cc1
4.2	AttenGpKa training set	1	0	Nc1ccc(NS(=O)(=O)c2ccc([NH3+])cc2)cn1,Nc1ccc(S(=O)(=O)Nc2ccc([NH3+])nc2)cc1,Nc1ccc(S(=O)(=O)Nc2ccc(N)[nH+]c2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2ccc(N)nc2)cc1	Nc1ccc(S(=O)(=O)Nc2ccc(N)nc2)cc1	mol3619	Nc1ccc(S(=O)(=O)Nc2ccc(N)nc2)cc1
8.82	AttenGpKa training set	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
1.48	AttenGpKa training set	2	1	Nc1ccc(S(=O)(=O)[NH2+]c2cc(N)cc[nH+]2)cc1,Nc1cc[nH+]c(NS(=O)(=O)c2ccc([NH3+])cc2)c1,Nc1ccnc([NH2+]S(=O)(=O)c2ccc([NH3+])cc2)c1,Nc1ccc(S(=O)(=O)[NH2+]c2cc([NH3+])ccn2)cc1,Nc1ccc(S(=O)(=O)Nc2cc([NH3+])cc[nH+]2)cc1,[NH3+]c1ccc(S(=O)(=O)Nc2cc([NH3+])ccn2)cc1	Nc1ccc(S(=O)(=O)Nc2cc([NH3+])ccn2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2cc(N)ccn2)cc1,Nc1ccc(S(=O)(=O)Nc2cc(N)cc[nH+]2)cc1,Nc1ccnc(NS(=O)(=O)c2ccc([NH3+])cc2)c1	mol28509	Nc1ccc(S(=O)(=O)Nc2cc(N)ccn2)cc1
3.0	AttenGpKa training set	2	1	Nc1ccc(S(=O)(=O)[NH2+]c2cc(N)cc[nH+]2)cc1,Nc1cc[nH+]c(NS(=O)(=O)c2ccc([NH3+])cc2)c1,Nc1ccnc([NH2+]S(=O)(=O)c2ccc([NH3+])cc2)c1,Nc1ccc(S(=O)(=O)[NH2+]c2cc([NH3+])ccn2)cc1,Nc1ccc(S(=O)(=O)Nc2cc([NH3+])cc[nH+]2)cc1,[NH3+]c1ccc(S(=O)(=O)Nc2cc([NH3+])ccn2)cc1	Nc1ccc(S(=O)(=O)Nc2cc([NH3+])ccn2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2cc(N)ccn2)cc1,Nc1ccc(S(=O)(=O)Nc2cc(N)cc[nH+]2)cc1,Nc1ccnc(NS(=O)(=O)c2ccc([NH3+])cc2)c1	mol28509	Nc1ccc(S(=O)(=O)Nc2cc(N)ccn2)cc1
8.47	AttenGpKa training set	0	-1	Nc1ccc(S(=O)(=O)Nc2cc(N)ccn2)cc1	[NH-]c1ccnc(NS(=O)(=O)c2ccc(N)cc2)c1,Nc1ccc(S(=O)(=O)[N-]c2cc(N)ccn2)cc1	mol28509	Nc1ccc(S(=O)(=O)Nc2cc(N)ccn2)cc1
2.22	AttenGpKa training set	1	0	Cc1cc[nH+]c(NS(=O)(=O)c2ccc(N)cc2)n1,Cc1ccnc([NH2+]S(=O)(=O)c2ccc(N)cc2)n1,Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)[nH+]1,Cc1ccnc(NS(=O)(=O)c2ccc([NH3+])cc2)n1	Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1	mol4218	Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1
6.89	AttenGpKa training set	0	-1	Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1	Cc1ccnc([N-]S(=O)(=O)c2ccc(N)cc2)n1	mol4218	Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1
11.05	AttenGpKa training set	0	-1	O=S(=O)(NCc1ccccc1)c1ccc(F)cc1	O=S(=O)([N-]Cc1ccccc1)c1ccc(F)cc1	mol28510	O=S(=O)(NCc1ccccc1)c1ccc(F)cc1
3.13	AttenGpKa training set	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	AttenGpKa training set	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
7.98	AttenGpKa training set	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
7.95	AttenGpKa training set	0	-1	O=S(=O)(Nc1ccc(Cl)cc1)c1ccccc1	O=S(=O)([N-]c1ccc(Cl)cc1)c1ccccc1	mol799	O=S(=O)(Nc1ccc(Cl)cc1)c1ccccc1
7.66	AttenGpKa training set	0	-1	O=S(=O)(Nc1cccc(Cl)c1)c1ccccc1	O=S(=O)([N-]c1cccc(Cl)c1)c1ccccc1	mol28513	O=S(=O)(Nc1cccc(Cl)c1)c1ccccc1
3.29	AttenGpKa training set	0	-1	CC(=O)c1ccc(NS(=O)(=O)C(F)(F)F)cc1	CC(=O)c1ccc([N-]S(=O)(=O)C(F)(F)F)cc1,[CH2-]C(=O)c1ccc(NS(=O)(=O)C(F)(F)F)cc1	mol28514	CC(=O)c1ccc(NS(=O)(=O)C(F)(F)F)cc1
3.75	AttenGpKa training set	0	-1	CC(=O)c1cccc(NS(=O)(=O)C(F)(F)F)c1	CC(=O)c1cccc([N-]S(=O)(=O)C(F)(F)F)c1	mol15262	CC(=O)c1cccc(NS(=O)(=O)C(F)(F)F)c1
5.74	AttenGpKa training set	0	-1	Nc1c(C(=O)O)ccc2c1C(=O)c1ccccc1C2=O,[NH3+]c1c(C(=O)[O-])ccc2c1C(=O)c1ccccc1C2=O	Nc1c(C(=O)[O-])ccc2c1C(=O)c1ccccc1C2=O,[NH-]c1c(C(=O)O)ccc2c1C(=O)c1ccccc1C2=O	mol28515	Nc1c(C(=O)O)ccc2c1C(=O)c1ccccc1C2=O
5.1	AttenGpKa training set	0	-1	CCc1nnc(NS(=O)(=O)c2ccc(N)cc2)[nH]1	CCc1nnc([N-]S(=O)(=O)c2ccc(N)cc2)[nH]1,CCc1nnc(NS(=O)(=O)c2ccc(N)cc2)[n-]1	mol28516	CCc1nnc(NS(=O)(=O)c2ccc(N)cc2)[nH]1
10.05	AttenGpKa training set	0	-1	Cc1csc(S(=O)(=O)NCc2ccccc2)n1	Cc1csc(S(=O)(=O)[N-]Cc2ccccc2)n1	mol28518	Cc1csc(S(=O)(=O)NCc2ccccc2)n1
8.65	AttenGpKa training set	0	-1	Cc1nnc(S(=O)(=O)NCc2ccccc2)s1	Cc1nnc(S(=O)(=O)[N-]Cc2ccccc2)s1	mol28523	Cc1nnc(S(=O)(=O)NCc2ccccc2)s1
2.36	AttenGpKa training set	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	AttenGpKa training set	0	-1	Cc1csc(NS(=O)(=O)c2ccc(N)cc2)n1	Cc1csc([N-]S(=O)(=O)c2ccc(N)cc2)n1	mol4240	Cc1csc(NS(=O)(=O)c2ccc(N)cc2)n1
7.593333333	AttenGpKa training set	-2	-3	O=S(=O)([O-])c1cc([O-])c(O)c(S(=O)(=O)O)c1,O=S(=O)([O-])c1cc(O)c([O-])c(S(=O)(=O)O)c1,O=S(=O)(O)c1cc([O-])c([O-])c(S(=O)(=O)O)c1,O=S(=O)([O-])c1cc(O)c(O)c(S(=O)(=O)[O-])c1,O=S(=O)([O-])c1cc(S(=O)(=O)O)cc(O)c1[O-],O=S(=O)([O-])c1cc(S(=O)(=O)O)cc([O-])c1O	O=S(=O)([O-])c1cc([O-])c([O-])c(S(=O)(=O)O)c1,O=S(=O)([O-])c1cc([O-])c(O)c(S(=O)(=O)[O-])c1,O=S(=O)([O-])c1cc(S(=O)(=O)O)cc([O-])c1[O-],O=S(=O)([O-])c1cc(O)c([O-])c(S(=O)(=O)[O-])c1	mol28524	O=S(=O)(O)c1cc(O)c(O)c(S(=O)(=O)O)c1
12.45	AttenGpKa training set	-3	-4	O=S(=O)([O-])c1cc([O-])c([O-])c(S(=O)(=O)O)c1,O=S(=O)([O-])c1cc([O-])c(O)c(S(=O)(=O)[O-])c1,O=S(=O)([O-])c1cc(S(=O)(=O)O)cc([O-])c1[O-],O=S(=O)([O-])c1cc(O)c([O-])c(S(=O)(=O)[O-])c1	O=S(=O)([O-])c1cc([O-])c([O-])c(S(=O)(=O)[O-])c1	mol28524	O=S(=O)(O)c1cc(O)c(O)c(S(=O)(=O)O)c1
1.02	AttenGpKa training set	-1	-2	O=S(=O)(O)c1cc([O-])c(O)c(S(=O)(=O)O)c1,O=S(=O)([O-])c1cc(O)c(O)c(S(=O)(=O)O)c1,O=S(=O)([O-])c1cc(S(=O)(=O)O)cc(O)c1O,O=S(=O)(O)c1cc(O)c([O-])c(S(=O)(=O)O)c1	O=S(=O)([O-])c1cc([O-])c(O)c(S(=O)(=O)O)c1,O=S(=O)([O-])c1cc(O)c([O-])c(S(=O)(=O)O)c1,O=S(=O)(O)c1cc([O-])c([O-])c(S(=O)(=O)O)c1,O=S(=O)([O-])c1cc(O)c(O)c(S(=O)(=O)[O-])c1,O=S(=O)([O-])c1cc(S(=O)(=O)O)cc(O)c1[O-],O=S(=O)([O-])c1cc(S(=O)(=O)O)cc([O-])c1O	mol28524	O=S(=O)(O)c1cc(O)c(O)c(S(=O)(=O)O)c1
1.7	AttenGpKa training set	-1	-2	O=S(=O)(O)c1cc([O-])c(O)c(S(=O)(=O)O)c1,O=S(=O)([O-])c1cc(O)c(O)c(S(=O)(=O)O)c1,O=S(=O)([O-])c1cc(S(=O)(=O)O)cc(O)c1O,O=S(=O)(O)c1cc(O)c([O-])c(S(=O)(=O)O)c1	O=S(=O)([O-])c1cc([O-])c(O)c(S(=O)(=O)O)c1,O=S(=O)([O-])c1cc(O)c([O-])c(S(=O)(=O)O)c1,O=S(=O)(O)c1cc([O-])c([O-])c(S(=O)(=O)O)c1,O=S(=O)([O-])c1cc(O)c(O)c(S(=O)(=O)[O-])c1,O=S(=O)([O-])c1cc(S(=O)(=O)O)cc(O)c1[O-],O=S(=O)([O-])c1cc(S(=O)(=O)O)cc([O-])c1O	mol28524	O=S(=O)(O)c1cc(O)c(O)c(S(=O)(=O)O)c1
9.09	AttenGpKa training set	0	-1	NS(=O)(=O)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1	[NH-]S(=O)(=O)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1	mol28525	NS(=O)(=O)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1
1.86	AttenGpKa training set	1	0	Cc1nnc([NH2+]S(=O)(=O)c2ccc(N)cc2)s1,Cc1[nH+]nc(NS(=O)(=O)c2ccc(N)cc2)s1,Cc1nnc(NS(=O)(=O)c2ccc([NH3+])cc2)s1,Cc1n[nH+]c(NS(=O)(=O)c2ccc(N)cc2)s1	Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1	mol4254	Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1
5.29	AttenGpKa training set	0	-1	Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1	Cc1nnc([N-]S(=O)(=O)c2ccc(N)cc2)s1	mol4254	Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1
5.36	AttenGpKa training set	0	-1	CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1	CCCCNC(=O)[N-]S(=O)(=O)c1ccc(C)cc1	mol634	CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1
5.05	AttenGpKa training set	0	-1	Cc1ccc(S(=O)(=O)NC(=O)OC(C)(C)C)cc1	Cc1ccc(S(=O)(=O)[N-]C(=O)OC(C)(C)C)cc1	mol14873	Cc1ccc(S(=O)(=O)NC(=O)OC(C)(C)C)cc1
5.79	AttenGpKa training set	0	-1	CCCCNC(=O)NS(=O)(=O)c1ccc(N)cc1	CCCCNC(=O)[N-]S(=O)(=O)c1ccc(N)cc1,CCCC[N-]C(=O)NS(=O)(=O)c1ccc(N)cc1	mol28526	CCCCNC(=O)NS(=O)(=O)c1ccc(N)cc1
3.9	AttenGpKa training set	0	-1	Cc1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F	Cc1cc(Cl)ccc1[N-]S(=O)(=O)C(F)(F)F	mol28530	Cc1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F
4.03	AttenGpKa training set	0	-1	CCNC(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	CCNC(=O)[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1,CC[N-]C(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	mol28531	CCNC(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
7.36	AttenGpKa training set	0	-1	N#Cc1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1	N#Cc1ccc([N-]S(=O)(=O)c2ccc(N)cc2)cc1	mol28533	N#Cc1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1
7.83	AttenGpKa training set	0	-1	N#Cc1cccc(NS(=O)(=O)c2ccc(N)cc2)c1	N#Cc1cccc([N-]S(=O)(=O)c2ccc(N)cc2)c1	mol28534	N#Cc1cccc(NS(=O)(=O)c2ccc(N)cc2)c1
4.23	AttenGpKa training set	0	-1	C=CCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1	C=CCNC(=O)[N-]S(=O)(=O)c1ccc(Cl)cc1,C=CC[N-]C(=O)NS(=O)(=O)c1ccc(Cl)cc1	mol28536	C=CCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1
8.8	AttenGpKa training set	0	-1	NS(=O)(=O)c1nnc(-c2ccccc2Cl)s1	[NH-]S(=O)(=O)c1nnc(-c2ccccc2Cl)s1	mol28538	NS(=O)(=O)c1nnc(-c2ccccc2Cl)s1
4.1	AttenGpKa training set	0	-1	Cc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1	Cc1ccc(S(=O)(=O)[N-]C(=O)c2ccccc2)cc1	mol28540	Cc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1
8.19	AttenGpKa training set	0	-1	CS(=O)(=O)Nc1cccc(C(=O)c2ccccc2)c1	CS(=O)(=O)[N-]c1cccc(C(=O)c2ccccc2)c1	mol28541	CS(=O)(=O)Nc1cccc(C(=O)c2ccccc2)c1
6.94	AttenGpKa training set	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
4.775	AttenGpKa training set	0	-1	CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1	CCCNC(=O)[N-]S(=O)(=O)c1ccc(Cl)cc1	mol2303	CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1
4.54	AttenGpKa training set	0	-1	CC(C)NC(=O)NS(=O)(=O)c1ccc(Cl)cc1	CC(C)[N-]C(=O)NS(=O)(=O)c1ccc(Cl)cc1,CC(C)NC(=O)[N-]S(=O)(=O)c1ccc(Cl)cc1	mol28543	CC(C)NC(=O)NS(=O)(=O)c1ccc(Cl)cc1
1.78	AttenGpKa training set	1	0	[NH3+]c1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1	Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1	mol20280	Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1
4.57	AttenGpKa training set	0	-1	Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1	Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccccc2)cc1	mol20280	Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1
4.02	AttenGpKa training set	0	-1	O=C(Nc1ccccc1)NS(=O)(=O)c1ccccc1	O=C([N-]S(=O)(=O)c1ccccc1)Nc1ccccc1,O=C([N-]c1ccccc1)NS(=O)(=O)c1ccccc1	mol28545	O=C(Nc1ccccc1)NS(=O)(=O)c1ccccc1
4.52	AttenGpKa training set	0	-1	CC(=O)NS(=O)(=O)c1ccc(Br)cc1	CC(=O)[N-]S(=O)(=O)c1ccc(Br)cc1	mol28548	CC(=O)NS(=O)(=O)c1ccc(Br)cc1
7.75	AttenGpKa training set	-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
11.55	AttenGpKa training set	0	-1	COc1ccc(S(=O)(=O)NCc2ccccc2)cc1	COc1ccc(S(=O)(=O)[N-]Cc2ccccc2)cc1	mol15494	COc1ccc(S(=O)(=O)NCc2ccccc2)cc1
6.38	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(NS(=O)(=O)c2ccccc2)cc1	O=[N+]([O-])c1ccc([N-]S(=O)(=O)c2ccccc2)cc1	mol794	O=[N+]([O-])c1ccc(NS(=O)(=O)c2ccccc2)cc1
7.42	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccccc2)cc1	O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ccccc2)cc1	mol2350	O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccccc2)cc1
7.5	AttenGpKa training set	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
6.915	AttenGpKa training set	0	-1	O=[N+]([O-])c1cccc(NS(=O)(=O)c2ccccc2)c1	O=[N+]([O-])c1cccc([N-]S(=O)(=O)c2ccccc2)c1	mol793	O=[N+]([O-])c1cccc(NS(=O)(=O)c2ccccc2)c1
8.72	AttenGpKa training set	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	AttenGpKa training set	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
2.37	AttenGpKa training set	2	1	Cc1cc(C)[nH+]c([NH2+]S(=O)(=O)c2ccc(N)cc2)n1,Cc1cc(C)[nH+]c(NS(=O)(=O)c2ccc([NH3+])cc2)n1,Cc1cc(C)nc([NH2+]S(=O)(=O)c2ccc([NH3+])cc2)n1,Cc1cc(C)[nH+]c(NS(=O)(=O)c2ccc(N)cc2)[nH+]1	Cc1cc(C)nc(NS(=O)(=O)c2ccc([NH3+])cc2)n1,Cc1cc(C)nc([NH2+]S(=O)(=O)c2ccc(N)cc2)n1,Cc1cc(C)[nH+]c(NS(=O)(=O)c2ccc(N)cc2)n1	mol4186	Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1
7.64	AttenGpKa training set	0	-1	Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1	Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(N)cc2)n1	mol4186	Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1
6.885	AttenGpKa training set	0	-1	COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1	COc1ccc([N-]S(=O)(=O)c2ccc(N)cc2)nn1	mol20989	COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1
2.11	AttenGpKa training set	2	1	COc1ccc([NH2+]S(=O)(=O)c2ccc(N)cc2)[nH+]n1,COc1ccc(NS(=O)(=O)c2ccc([NH3+])cc2)[nH+]n1,COc1ccc(NS(=O)(=O)c2ccc([NH3+])cc2)n[nH+]1,COc1ccc(NS(=O)(=O)c2ccc(N)cc2)[nH+][nH+]1,COc1ccc([NH2+]S(=O)(=O)c2ccc([NH3+])cc2)nn1,COc1ccc([NH2+]S(=O)(=O)c2ccc(N)cc2)n[nH+]1	COc1ccc([NH2+]S(=O)(=O)c2ccc(N)cc2)nn1,COc1ccc(NS(=O)(=O)c2ccc(N)cc2)[nH+]n1,COc1ccc(NS(=O)(=O)c2ccc(N)cc2)n[nH+]1,COc1ccc(NS(=O)(=O)c2ccc([NH3+])cc2)nn1	mol20989	COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1
6.735	AttenGpKa training set	0	-1	COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1	COc1cnc([N-]S(=O)(=O)c2ccc(N)cc2)nc1	mol28559	COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1
1.72	AttenGpKa training set	2	1	COc1cc([NH2+]S(=O)(=O)c2ccc(N)cc2)nc[nH+]1,COc1cc(NS(=O)(=O)c2ccc(N)cc2)[nH+]c[nH+]1,COc1cc(NS(=O)(=O)c2ccc([NH3+])cc2)nc[nH+]1,COc1cc(NS(=O)(=O)c2ccc([NH3+])cc2)[nH+]cn1,COc1cc([NH2+]S(=O)(=O)c2ccc(N)cc2)[nH+]cn1,COc1cc([NH2+]S(=O)(=O)c2ccc([NH3+])cc2)ncn1	COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc[nH+]1,COc1cc(NS(=O)(=O)c2ccc(N)cc2)[nH+]cn1,COc1cc(NS(=O)(=O)c2ccc([NH3+])cc2)ncn1,COc1cc([NH2+]S(=O)(=O)c2ccc(N)cc2)ncn1	mol28560	COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1
6.23	AttenGpKa training set	0	-1	COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1	COc1cc([N-]S(=O)(=O)c2ccc(N)cc2)ncn1	mol28560	COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1
10.75	AttenGpKa training set	0	-1	O=S(=O)(NCc1ccccc1)c1ccc(Cl)cc1	O=S(=O)([N-]Cc1ccccc1)c1ccc(Cl)cc1	mol28563	O=S(=O)(NCc1ccccc1)c1ccc(Cl)cc1
7.85	AttenGpKa training set	0	-1	Cc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1	Cc1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2)cc1	mol28565	Cc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1
8.28	AttenGpKa training set	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
8.58	AttenGpKa training set	0	-1	Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1	mol11820	Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1
5.06	AttenGpKa training set	0	-1	O=C(NC1CCCCC1)NS(=O)(=O)c1ccccc1	O=C([N-]C1CCCCC1)NS(=O)(=O)c1ccccc1,O=C([N-]S(=O)(=O)c1ccccc1)NC1CCCCC1	mol28571	O=C(NC1CCCCC1)NS(=O)(=O)c1ccccc1
5.8	AttenGpKa training set	0	-1	Nc1ccc(S(=O)(=O)Nc2cnc(Cl)nc2)cc1	Nc1ccc(S(=O)(=O)[N-]c2cnc(Cl)nc2)cc1	mol14914	Nc1ccc(S(=O)(=O)Nc2cnc(Cl)nc2)cc1
1.87	AttenGpKa training set	1	0	Nc1ccc(S(=O)(=O)Nc2ccc(Cl)n[nH+]2)cc1,[NH3+]c1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2ccc(Cl)nn2)cc1,Nc1ccc(S(=O)(=O)Nc2ccc(Cl)[nH+]n2)cc1	Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1	mol28574	Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1
5.515	AttenGpKa training set	0	-1	Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)nn2)cc1	mol28574	Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1
1.93	AttenGpKa training set	1	0	CCc1n[nH+]c(NS(=O)(=O)c2ccc(N)cc2)s1,CCc1nnc([NH2+]S(=O)(=O)c2ccc(N)cc2)s1,CCc1[nH+]nc(NS(=O)(=O)c2ccc(N)cc2)s1,CCc1nnc(NS(=O)(=O)c2ccc([NH3+])cc2)s1	CCc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1	mol28575	CCc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1
5.6	AttenGpKa training set	0	-1	CCc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1	CCc1nnc([N-]S(=O)(=O)c2ccc(N)cc2)s1	mol28575	CCc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1
5.24	AttenGpKa training set	0	-1	CCCCNC(=O)NS(=O)(=O)c1ccc(CC)cc1	CCCC[N-]C(=O)NS(=O)(=O)c1ccc(CC)cc1,CCCCNC(=O)[N-]S(=O)(=O)c1ccc(CC)cc1	mol28576	CCCCNC(=O)NS(=O)(=O)c1ccc(CC)cc1
4.94	AttenGpKa training set	0	-1	CCCCCCNC(=O)NS(=O)(=O)c1ccccc1	CCCCCCNC(=O)[N-]S(=O)(=O)c1ccccc1,CCCCCC[N-]C(=O)NS(=O)(=O)c1ccccc1	mol28577	CCCCCCNC(=O)NS(=O)(=O)c1ccccc1
5.33	AttenGpKa training set	0	-1	CCCCNC(=O)NS(=O)(=O)c1ccc(C)c(C)c1	CCCC[N-]C(=O)NS(=O)(=O)c1ccc(C)c(C)c1,CCCCNC(=O)[N-]S(=O)(=O)c1ccc(C)c(C)c1	mol28578	CCCCNC(=O)NS(=O)(=O)c1ccc(C)c(C)c1
5.38	AttenGpKa training set	1	0	CCCCNC(=O)NS(=O)(=O)c1ccc(C[NH3+])cc1,CCCCNC(=[OH+])NS(=O)(=O)c1ccc(CN)cc1	CCCCNC(=O)NS(=O)(=O)c1ccc(CN)cc1	mol28579	CCCCNC(=O)NS(=O)(=O)c1ccc(CN)cc1
5.28	AttenGpKa training set	0	-1	CCCCNC(=O)NS(=O)(=O)c1ccc(OC)cc1	CCCC[N-]C(=O)NS(=O)(=O)c1ccc(OC)cc1,CCCCNC(=O)[N-]S(=O)(=O)c1ccc(OC)cc1	mol28581	CCCCNC(=O)NS(=O)(=O)c1ccc(OC)cc1
4.01	AttenGpKa training set	0	-1	CCCNC(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	CCC[N-]C(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1,CCCNC(=O)[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1	mol28582	CCCNC(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
4.67	AttenGpKa training set	0	-1	CCCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1	CCCCNC(=O)[N-]S(=O)(=O)c1ccc(Cl)cc1,CCCC[N-]C(=O)NS(=O)(=O)c1ccc(Cl)cc1	mol28590	CCCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1
4.74	AttenGpKa training set	0	-1	CC(C)CNC(=O)NS(=O)(=O)c1ccc(Cl)cc1	CC(C)CNC(=O)[N-]S(=O)(=O)c1ccc(Cl)cc1,CC(C)C[N-]C(=O)NS(=O)(=O)c1ccc(Cl)cc1	mol28591	CC(C)CNC(=O)NS(=O)(=O)c1ccc(Cl)cc1
4.66	AttenGpKa training set	0	-1	O=C(NCc1ccccc1)NS(=O)(=O)c1ccccc1	O=C([N-]Cc1ccccc1)NS(=O)(=O)c1ccccc1,O=C([N-]S(=O)(=O)c1ccccc1)NCc1ccccc1	mol28593	O=C(NCc1ccccc1)NS(=O)(=O)c1ccccc1
7.61	AttenGpKa training set	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
8.34	AttenGpKa training set	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
4.18	AttenGpKa training set	0	-1	Cc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2)cc1	Cc1ccc(S(=O)(=O)NC(=O)[N-]c2ccccc2)cc1,Cc1ccc(S(=O)(=O)[N-]C(=O)Nc2ccccc2)cc1	mol28595	Cc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2)cc1
4.7	AttenGpKa training set	0	-1	Cc1ccc(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1	Cc1ccc(C(=O)[N-]S(=O)(=O)c2ccc(N)cc2)cc1	mol28596	Cc1ccc(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1
4.8	AttenGpKa training set	0	-1	Cc1cccc(C(=O)NS(=O)(=O)c2ccc(N)cc2)c1	Cc1cccc(C(=O)[N-]S(=O)(=O)c2ccc(N)cc2)c1	mol28597	Cc1cccc(C(=O)NS(=O)(=O)c2ccc(N)cc2)c1
4.9	AttenGpKa training set	0	-1	Cc1ccccc1C(=O)NS(=O)(=O)c1ccc(N)cc1	Cc1ccccc1C(=O)[N-]S(=O)(=O)c1ccc(N)cc1	mol28598	Cc1ccccc1C(=O)NS(=O)(=O)c1ccc(N)cc1
4.09	AttenGpKa training set	0	-1	Cc1ccc(NC(=O)NS(=O)(=O)c2ccccc2)cc1	Cc1ccc(NC(=O)[N-]S(=O)(=O)c2ccccc2)cc1,Cc1ccc([N-]C(=O)NS(=O)(=O)c2ccccc2)cc1	mol28599	Cc1ccc(NC(=O)NS(=O)(=O)c2ccccc2)cc1
1.48	AttenGpKa training set	2	1	Nc1ccc(C(=[OH+])NS(=O)(=O)c2ccc([NH3+])cc2)cc1,[NH3+]c1ccc(C(=O)NS(=O)(=O)c2ccc([NH3+])cc2)cc1,Nc1ccc(S(=O)(=O)NC(=[OH+])c2ccc([NH3+])cc2)cc1	Nc1ccc(S(=O)(=O)NC(=O)c2ccc([NH3+])cc2)cc1,Nc1ccc(C(=[OH+])NS(=O)(=O)c2ccc(N)cc2)cc1,Nc1ccc(C(=O)NS(=O)(=O)c2ccc([NH3+])cc2)cc1	mol28600	Nc1ccc(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1
2.43	AttenGpKa training set	2	1	Nc1ccc(C(=[OH+])NS(=O)(=O)c2ccc([NH3+])cc2)cc1,[NH3+]c1ccc(C(=O)NS(=O)(=O)c2ccc([NH3+])cc2)cc1,Nc1ccc(S(=O)(=O)NC(=[OH+])c2ccc([NH3+])cc2)cc1	Nc1ccc(S(=O)(=O)NC(=O)c2ccc([NH3+])cc2)cc1,Nc1ccc(C(=[OH+])NS(=O)(=O)c2ccc(N)cc2)cc1,Nc1ccc(C(=O)NS(=O)(=O)c2ccc([NH3+])cc2)cc1	mol28600	Nc1ccc(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1
5.2	AttenGpKa training set	0	-1	Nc1ccc(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1	Nc1ccc(C(=O)[N-]S(=O)(=O)c2ccc(N)cc2)cc1	mol28600	Nc1ccc(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1
9.46	AttenGpKa training set	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
9.01	AttenGpKa training set	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
10.35	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(S(=O)(=O)NCc2ccccc2)cc1	O=[N+]([O-])c1ccc(S(=O)(=O)[N-]Cc2ccccc2)cc1	mol14740	O=[N+]([O-])c1ccc(S(=O)(=O)NCc2ccccc2)cc1
8.24	AttenGpKa training set	-1	-2	Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)[O-])cc2)cc1,Nc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)O)cc2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2)cc1	mol14736	Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)cc1
9.84	AttenGpKa training set	0	-1	O=[N+]([O-])c1cccc(S(=O)(=O)NCc2ccccc2)c1	O=[N+]([O-])c1cccc(S(=O)(=O)[N-]Cc2ccccc2)c1	mol28606	O=[N+]([O-])c1cccc(S(=O)(=O)NCc2ccccc2)c1
6.55	AttenGpKa training set	0	-1	CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1-c1ccccc1	CS(=O)(=O)[N-]c1ccc([N+](=O)[O-])cc1-c1ccccc1	mol28607	CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1-c1ccccc1
10.55	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccccc1S(=O)(=O)NCc1ccccc1	O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]Cc1ccccc1	mol28609	O=[N+]([O-])c1ccccc1S(=O)(=O)NCc1ccccc1
2.96	AttenGpKa training set	0	-1	O=S(=O)(Nc1ccc(Cl)cc1Cl)C(F)(F)F	O=S(=O)([N-]c1ccc(Cl)cc1Cl)C(F)(F)F	mol28613	O=S(=O)(Nc1ccc(Cl)cc1Cl)C(F)(F)F
3.5	AttenGpKa training set	0	-1	O=S(=O)(Nc1cccc(C(F)(F)F)c1)C(F)(F)F	O=S(=O)([N-]c1cccc(C(F)(F)F)c1)C(F)(F)F	mol14875	O=S(=O)(Nc1cccc(C(F)(F)F)c1)C(F)(F)F
7.61	AttenGpKa training set	-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
6.885	AttenGpKa training set	0	-1	Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccc([N+](=O)[O-])cc2)cc1	mol11786	Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
7.67	AttenGpKa training set	0	-1	Nc1ccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)cc1	Nc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)cc1	mol28618	Nc1ccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)cc1
6.77	AttenGpKa training set	0	-1	O=C(c1ccccc1)c1cccc(NS(=O)(=O)CF)c1	O=C(c1ccccc1)c1cccc([N-]S(=O)(=O)CF)c1,O=C(c1ccccc1)c1cccc(NS(=O)(=O)[CH-]F)c1	mol28619	O=C(c1ccccc1)c1cccc(NS(=O)(=O)CF)c1
5.7	AttenGpKa training set	0	-1	O=C(Nc1ccc(F)cc1)NS(=O)(=O)c1ccccc1	O=C([N-]S(=O)(=O)c1ccccc1)Nc1ccc(F)cc1,O=C([N-]c1ccc(F)cc1)NS(=O)(=O)c1ccccc1	mol28623	O=C(Nc1ccc(F)cc1)NS(=O)(=O)c1ccccc1
10.65	AttenGpKa training set	0	-1	O=S(=O)(NCc1ccccc1)c1ccc2ccccc2n1	O=S(=O)([N-]Cc1ccccc1)c1ccc2ccccc2n1	mol28634	O=S(=O)(NCc1ccccc1)c1ccc2ccccc2n1
4.35	AttenGpKa training set	0	-1	CCCCNC(=O)NS(=O)(=O)c1ccc(C(C)=O)cc1	CCCCNC(=O)[N-]S(=O)(=O)c1ccc(C(C)=O)cc1,[CH2-]C(=O)c1ccc(S(=O)(=O)NC(=O)NCCCC)cc1,CCCC[N-]C(=O)NS(=O)(=O)c1ccc(C(C)=O)cc1	mol28635	CCCCNC(=O)NS(=O)(=O)c1ccc(C(C)=O)cc1
5.85	AttenGpKa training set	0	-1	CCCCNC(=O)NS(=O)(=O)c1ccc(N(C)C)cc1	CCCCNC(=O)[N-]S(=O)(=O)c1ccc(N(C)C)cc1,CCCC[N-]C(=O)NS(=O)(=O)c1ccc(N(C)C)cc1	mol28638	CCCCNC(=O)NS(=O)(=O)c1ccc(N(C)C)cc1
2.31	AttenGpKa training set	1	0	[NH3+]c1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1,Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3[nH+]2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2cnc3ccccc3n2)cc1,Nc1ccc(S(=O)(=O)Nc2c[nH+]c3ccccc3n2)cc1	Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1	mol28639	Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1
5.98	AttenGpKa training set	0	-1	Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1	Nc1ccc(S(=O)(=O)[N-]c2cnc3ccccc3n2)cc1	mol28639	Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1
5.33	AttenGpKa training set	0	-1	CCCCNC(=O)NS(=O)(=O)c1ccc(OCC)cc1	CCCCNC(=O)[N-]S(=O)(=O)c1ccc(OCC)cc1,CCCC[N-]C(=O)NS(=O)(=O)c1ccc(OCC)cc1	mol28641	CCCCNC(=O)NS(=O)(=O)c1ccc(OCC)cc1
7.4	AttenGpKa training set	0	-1	O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccccc1	O=S(=O)([N-]c1cccc(C(F)(F)F)c1)c1ccccc1	mol14754	O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccccc1
3.95	AttenGpKa training set	0	-1	CCCCNC(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	CCCC[N-]C(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1,CCCCNC(=O)[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1	mol28644	CCCCNC(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
4.26	AttenGpKa training set	0	-1	CC(C)(C)NC(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	CC(C)(C)[N-]C(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1,CC(C)(C)NC(=O)[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1	mol28645	CC(C)(C)NC(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
3.92	AttenGpKa training set	0	-1	CCCCNC(=O)NS(=O)(=O)c1cccc([N+](=O)[O-])c1	CCCCNC(=O)[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1,CCCC[N-]C(=O)NS(=O)(=O)c1cccc([N+](=O)[O-])c1	mol28646	CCCCNC(=O)NS(=O)(=O)c1cccc([N+](=O)[O-])c1
2.84	AttenGpKa training set	0	-1	CS(=O)(=O)c1ccc(NS(=O)(=O)C(F)(F)F)cc1	CS(=O)(=O)c1ccc([N-]S(=O)(=O)C(F)(F)F)cc1	mol14874	CS(=O)(=O)c1ccc(NS(=O)(=O)C(F)(F)F)cc1
3.79	AttenGpKa training set	0	-1	Nc1c(S(=O)(=O)O)ccc2c1C(=O)c1ccccc1C2=O,[NH3+]c1c(S(=O)(=O)[O-])ccc2c1C(=O)c1ccccc1C2=O	Nc1c(S(=O)(=O)[O-])ccc2c1C(=O)c1ccccc1C2=O,[NH-]c1c(S(=O)(=O)O)ccc2c1C(=O)c1ccccc1C2=O	mol28650	Nc1c(S(=O)(=O)O)ccc2c1C(=O)c1ccccc1C2=O
8.15	AttenGpKa training set	0	-1	NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1	[NH-]S(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1,[NH-]S(=O)(=O)c1cc(S(N)(=O)=O)cc(Cl)c1Cl	mol28653	NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1
9.175	AttenGpKa training set	-1	-2	[NH-]S(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1,[NH-]S(=O)(=O)c1cc(S(N)(=O)=O)cc(Cl)c1Cl	[NH-]S(=O)(=O)c1cc(Cl)c(Cl)c(S([NH-])(=O)=O)c1	mol28653	NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1
9.15	AttenGpKa training set	0	-1	O=S(=O)(NCc1ccccc1)c1nc2ccccc2s1	O=S(=O)([N-]Cc1ccccc1)c1nc2ccccc2s1	mol28654	O=S(=O)(NCc1ccccc1)c1nc2ccccc2s1
4.81	AttenGpKa training set	0	-1	Cc1ccc(S(=O)(=O)NC(=O)NCc2ccccc2)cc1	Cc1ccc(S(=O)(=O)NC(=O)[N-]Cc2ccccc2)cc1,Cc1ccc(S(=O)(=O)[N-]C(=O)NCc2ccccc2)cc1	mol28655	Cc1ccc(S(=O)(=O)NC(=O)NCc2ccccc2)cc1
5.265	AttenGpKa training set	0	-1	Cc1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1	Cc1ccc([N-]C(=O)NS(=O)(=O)c2ccc(C)cc2)cc1,Cc1ccc(NC(=O)[N-]S(=O)(=O)c2ccc(C)cc2)cc1	mol28656	Cc1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1
4.14	AttenGpKa training set	0	-1	CCc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2)cc1	CCc1ccc(S(=O)(=O)NC(=O)[N-]c2ccccc2)cc1,CCc1ccc(S(=O)(=O)[N-]C(=O)Nc2ccccc2)cc1	mol28657	CCc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2)cc1
4.35	AttenGpKa training set	0	-1	Cc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2)cc1C	Cc1ccc(S(=O)(=O)NC(=O)[N-]c2ccccc2)cc1C,Cc1ccc(S(=O)(=O)[N-]C(=O)Nc2ccccc2)cc1C	mol28658	Cc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2)cc1C
4.7	AttenGpKa training set	0	-1	CCc1ccc(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1	CCc1ccc(C(=O)[N-]S(=O)(=O)c2ccc(N)cc2)cc1	mol28659	CCc1ccc(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1
4.95	AttenGpKa training set	0	-1	Cc1ccc(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1C	Cc1ccc(C(=O)[N-]S(=O)(=O)c2ccc(N)cc2)cc1C	mol15393	Cc1ccc(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1C
5.1	AttenGpKa training set	0	-1	Cc1ccc(C(=O)NS(=O)(=O)c2ccc(N)cc2)c(C)c1	Cc1ccc(C(=O)[N-]S(=O)(=O)c2ccc(N)cc2)c(C)c1	mol28660	Cc1ccc(C(=O)NS(=O)(=O)c2ccc(N)cc2)c(C)c1
5.05	AttenGpKa training set	0	-1	Cc1ccc(C)c(C(=O)NS(=O)(=O)c2ccc(N)cc2)c1	Cc1ccc(C)c(C(=O)[N-]S(=O)(=O)c2ccc(N)cc2)c1	mol28661	Cc1ccc(C)c(C(=O)NS(=O)(=O)c2ccc(N)cc2)c1
4.21	AttenGpKa training set	0	-1	Cc1ccc(S(=O)(=O)NC(=O)OCc2ccccc2)cc1	Cc1ccc(S(=O)(=O)[N-]C(=O)OCc2ccccc2)cc1	mol15399	Cc1ccc(S(=O)(=O)NC(=O)OCc2ccccc2)cc1
4.48	AttenGpKa training set	1	0	[NH3+]Cc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2)cc1,NCc1ccc(S(=O)(=O)NC(=[OH+])Nc2ccccc2)cc1	NCc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2)cc1	mol28663	NCc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2)cc1
3.2	AttenGpKa training set	0	-1	O=C(NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1	O=C([N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1	mol28665	O=C(NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1
5.12	AttenGpKa training set	0	-1	COc1ccc(NC(=O)NS(=O)(=O)c2ccccc2)cc1	COc1ccc(NC(=O)[N-]S(=O)(=O)c2ccccc2)cc1,COc1ccc([N-]C(=O)NS(=O)(=O)c2ccccc2)cc1	mol28666	COc1ccc(NC(=O)NS(=O)(=O)c2ccccc2)cc1
6.3	AttenGpKa training set	0	-1	COc1ccccc1NC(=O)NS(=O)(=O)c1ccccc1	COc1ccccc1NC(=O)[N-]S(=O)(=O)c1ccccc1,COc1ccccc1[N-]C(=O)NS(=O)(=O)c1ccccc1	mol28667	COc1ccccc1NC(=O)NS(=O)(=O)c1ccccc1
4.3	AttenGpKa training set	0	-1	COc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2)cc1	COc1ccc(S(=O)(=O)[N-]C(=O)Nc2ccccc2)cc1,COc1ccc(S(=O)(=O)NC(=O)[N-]c2ccccc2)cc1	mol28668	COc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2)cc1
6.58	AttenGpKa training set	0	-1	CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1	CS(=O)(=O)[N-]c1ccc([N+](=O)[O-])cc1Oc1ccccc1	mol20523	CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1
8.26	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(OS(=O)(=O)NCc2ccccc2)cc1	O=[N+]([O-])c1ccc(OS(=O)(=O)[N-]Cc2ccccc2)cc1	mol28673	O=[N+]([O-])c1ccc(OS(=O)(=O)NCc2ccccc2)cc1
5.9	AttenGpKa training set	0	-1	Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(F)cc2)cc1	Cc1ccc(S(=O)(=O)[N-]C(=O)Nc2ccc(F)cc2)cc1,Cc1ccc(S(=O)(=O)NC(=O)[N-]c2ccc(F)cc2)cc1	mol28676	Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(F)cc2)cc1
3.77	AttenGpKa training set	0	-1	O=C(Nc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1	O=C([N-]S(=O)(=O)c1ccc(Cl)cc1)Nc1ccccc1,O=C([N-]c1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1	mol28683	O=C(Nc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1
3.66	AttenGpKa training set	0	-1	O=C(Nc1cccc(Cl)c1)NS(=O)(=O)c1ccccc1	O=C([N-]c1cccc(Cl)c1)NS(=O)(=O)c1ccccc1,O=C([N-]S(=O)(=O)c1ccccc1)Nc1cccc(Cl)c1	mol28684	O=C(Nc1cccc(Cl)c1)NS(=O)(=O)c1ccccc1
2.125	AttenGpKa training set	2	1	COc1cc([NH2+]S(=O)(=O)c2ccc(N)cc2)nc(OC)[nH+]1,COc1cc(NS(=O)(=O)c2ccc([NH3+])cc2)nc(OC)[nH+]1,COc1cc(NS(=O)(=O)c2ccc(N)cc2)[nH+]c(OC)[nH+]1,COc1cc(NS(=O)(=O)c2ccc([NH3+])cc2)[nH+]c(OC)n1,COc1cc([NH2+]S(=O)(=O)c2ccc([NH3+])cc2)nc(OC)n1,COc1cc([NH2+]S(=O)(=O)c2ccc(N)cc2)[nH+]c(OC)n1	COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)[nH+]1,COc1cc(NS(=O)(=O)c2ccc(N)cc2)[nH+]c(OC)n1,COc1cc(NS(=O)(=O)c2ccc([NH3+])cc2)nc(OC)n1,COc1cc([NH2+]S(=O)(=O)c2ccc(N)cc2)nc(OC)n1	mol20282	COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1
6.135	AttenGpKa training set	0	-1	COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1	COc1cc([N-]S(=O)(=O)c2ccc(N)cc2)nc(OC)n1	mol20282	COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1
5.855	AttenGpKa training set	0	-1	COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC	COc1ncnc([N-]S(=O)(=O)c2ccc(N)cc2)c1OC	mol28686	COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC
1.95	AttenGpKa training set	2	1	COc1[nH+]cnc([NH2+]S(=O)(=O)c2ccc(N)cc2)c1OC,COc1[nH+]cnc(NS(=O)(=O)c2ccc([NH3+])cc2)c1OC,COc1[nH+]c[nH+]c(NS(=O)(=O)c2ccc(N)cc2)c1OC,COc1ncnc([NH2+]S(=O)(=O)c2ccc([NH3+])cc2)c1OC,COc1nc[nH+]c([NH2+]S(=O)(=O)c2ccc(N)cc2)c1OC,COc1nc[nH+]c(NS(=O)(=O)c2ccc([NH3+])cc2)c1OC	COc1[nH+]cnc(NS(=O)(=O)c2ccc(N)cc2)c1OC,COc1nc[nH+]c(NS(=O)(=O)c2ccc(N)cc2)c1OC,COc1ncnc(NS(=O)(=O)c2ccc([NH3+])cc2)c1OC,COc1ncnc([NH2+]S(=O)(=O)c2ccc(N)cc2)c1OC	mol28686	COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC
7.8	AttenGpKa training set	0	-1	O=S(=O)(Nc1ccc(Br)cc1)c1ccccc1	O=S(=O)([N-]c1ccc(Br)cc1)c1ccccc1	mol15195	O=S(=O)(Nc1ccc(Br)cc1)c1ccccc1
5.44	AttenGpKa training set	0	-1	O=C(c1ccccc1)c1cccc(NS(=O)(=O)C(F)F)c1	O=C(c1ccccc1)c1cccc([N-]S(=O)(=O)C(F)F)c1,O=C(c1ccccc1)c1cccc(NS(=O)(=O)[C-](F)F)c1	mol28688	O=C(c1ccccc1)c1cccc(NS(=O)(=O)C(F)F)c1
3.1	AttenGpKa training set	1	0	Cc1ccc(S(=O)(=O)NC(=O)N[NH+]2CCCCCC2)cc1	Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1	mol637	Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1
5.7	AttenGpKa training set	0	-1	Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1	Cc1ccc(S(=O)(=O)[N-]C(=O)NN2CCCCCC2)cc1	mol637	Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1
6.85	AttenGpKa training set	0	-1	O=[N+]([O-])c1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1	O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2cccc(Cl)c2)c1	mol28693	O=[N+]([O-])c1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1
5.03	AttenGpKa training set	0	-1	CCCCNC(=O)NS(=O)(=O)c1ccc(NC(C)=O)cc1	CCCC[N-]C(=O)NS(=O)(=O)c1ccc(NC(C)=O)cc1,CCCCNC(=O)[N-]S(=O)(=O)c1ccc(NC(C)=O)cc1,CCCCNC(=O)NS(=O)(=O)c1ccc([N-]C(C)=O)cc1	mol28694	CCCCNC(=O)NS(=O)(=O)c1ccc(NC(C)=O)cc1
1.9	AttenGpKa training set	1	0	Nc1ccc(S(=O)(=O)[NH2+]c2ccnn2-c2ccccc2)cc1,Nc1ccc(S(=O)(=O)Nc2cc[nH+]n2-c2ccccc2)cc1,[NH3+]c1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1	Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1	mol28696	Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1
6.5	AttenGpKa training set	0	-1	Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccnn2-c2ccccc2)cc1	mol28696	Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1
7.65	AttenGpKa training set	0	-1	O=S(=O)(NCc1ccccc1)c1nnnn1-c1ccccc1	O=S(=O)([N-]Cc1ccccc1)c1nnnn1-c1ccccc1	mol28698	O=S(=O)(NCc1ccccc1)c1nnnn1-c1ccccc1
4.22	AttenGpKa training set	0	-1	CCCCNC(=O)NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1	CCCCNC(=O)[N-]S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1,CCCC[N-]C(=O)NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1	mol28699	CCCCNC(=O)NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
7.54	AttenGpKa training set	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
4.61	AttenGpKa training set	0	-1	O=C(NC1CCCCC1)NS(=O)(=O)c1ccc(Cl)cc1	O=C([N-]C1CCCCC1)NS(=O)(=O)c1ccc(Cl)cc1,O=C([N-]S(=O)(=O)c1ccc(Cl)cc1)NC1CCCCC1	mol28700	O=C(NC1CCCCC1)NS(=O)(=O)c1ccc(Cl)cc1
9.104	AttenGpKa training set	0	-1	[NH3+]c1c(Br)cc([O-])c2c1C(=O)c1ccccc1C2=O,Nc1c(Br)cc(O)c2c1C(=O)c1ccccc1C2=O	[NH-]c1c(Br)cc(O)c2c1C(=O)c1ccccc1C2=O,Nc1c(Br)cc([O-])c2c1C(=O)c1ccccc1C2=O	mol28701	Nc1c(Br)cc(O)c2c1C(=O)c1ccccc1C2=O
3.72	AttenGpKa training set	0	-1	CC(=O)c1ccc(S(=O)(=O)NC(=O)Nc2ccccc2)cc1	CC(=O)c1ccc(S(=O)(=O)NC(=O)[N-]c2ccccc2)cc1,[CH2-]C(=O)c1ccc(S(=O)(=O)NC(=O)Nc2ccccc2)cc1,CC(=O)c1ccc(S(=O)(=O)[N-]C(=O)Nc2ccccc2)cc1	mol28703	CC(=O)c1ccc(S(=O)(=O)NC(=O)Nc2ccccc2)cc1
3.47	AttenGpKa training set	0	-1	CC(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccccc2)cc1	CC(=O)c1ccc(NC(=O)[N-]S(=O)(=O)c2ccccc2)cc1,CC(=O)c1ccc([N-]C(=O)NS(=O)(=O)c2ccccc2)cc1,[CH2-]C(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccccc2)cc1	mol28704	CC(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccccc2)cc1
4.7	AttenGpKa training set	0	-1	CC(C)c1ccc(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1	CC(C)c1ccc(C(=O)[N-]S(=O)(=O)c2ccc(N)cc2)cc1	mol28705	CC(C)c1ccc(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1
4.76	AttenGpKa training set	0	-1	CCCc1ccc(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1	CCCc1ccc(C(=O)[N-]S(=O)(=O)c2ccc(N)cc2)cc1	mol28706	CCCc1ccc(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1
5.1	AttenGpKa training set	0	-1	Cc1cc(C)c(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1C	Cc1cc(C)c(C(=O)[N-]S(=O)(=O)c2ccc(N)cc2)cc1C	mol28707	Cc1cc(C)c(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1C
5.1	AttenGpKa training set	0	-1	Cc1cc(C)c(C(=O)NS(=O)(=O)c2ccc(N)cc2)c(C)c1	Cc1cc(C)c(C(=O)[N-]S(=O)(=O)c2ccc(N)cc2)c(C)c1	mol28708	Cc1cc(C)c(C(=O)NS(=O)(=O)c2ccc(N)cc2)c(C)c1
6.4	AttenGpKa training set	0	-1	CN(C)c1ccc(NC(=O)NS(=O)(=O)c2ccccc2)cc1	CN(C)c1ccc(NC(=O)[N-]S(=O)(=O)c2ccccc2)cc1,CN(C)c1ccc([N-]C(=O)NS(=O)(=O)c2ccccc2)cc1	mol28709	CN(C)c1ccc(NC(=O)NS(=O)(=O)c2ccccc2)cc1
9.0	AttenGpKa training set	-1	-2	NS(=O)(=O)c1nnc([N-]S(=O)(=O)c2ccccc2)s1,[NH-]S(=O)(=O)c1nnc(NS(=O)(=O)c2ccccc2)s1	[NH-]S(=O)(=O)c1nnc([N-]S(=O)(=O)c2ccccc2)s1	mol19041	NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccccc2)s1
3.2	AttenGpKa training set	0	-1	NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccccc2)s1	NS(=O)(=O)c1nnc([N-]S(=O)(=O)c2ccccc2)s1,[NH-]S(=O)(=O)c1nnc(NS(=O)(=O)c2ccccc2)s1	mol19041	NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccccc2)s1
6.5	AttenGpKa training set	0	-1	COc1ccccc1NC(=O)NS(=O)(=O)c1ccc(C)cc1	COc1ccccc1NC(=O)[N-]S(=O)(=O)c1ccc(C)cc1,COc1ccccc1[N-]C(=O)NS(=O)(=O)c1ccc(C)cc1	mol28711	COc1ccccc1NC(=O)NS(=O)(=O)c1ccc(C)cc1
4.92	AttenGpKa training set	0	-1	COc1ccc(S(=O)(=O)NC(=O)NCc2ccccc2)cc1	COc1ccc(S(=O)(=O)NC(=O)[N-]Cc2ccccc2)cc1,COc1ccc(S(=O)(=O)[N-]C(=O)NCc2ccccc2)cc1	mol28712	COc1ccc(S(=O)(=O)NC(=O)NCc2ccccc2)cc1
4.9	AttenGpKa training set	0	-1	COc1ccc(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1C	COc1ccc(C(=O)[N-]S(=O)(=O)c2ccc(N)cc2)cc1C	mol28713	COc1ccc(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1C
6.1	AttenGpKa training set	0	-1	COc1cccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)c1	COc1cccc(NC(=O)[N-]S(=O)(=O)c2ccc(C)cc2)c1,COc1cccc([N-]C(=O)NS(=O)(=O)c2ccc(C)cc2)c1	mol28714	COc1cccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)c1
6.5	AttenGpKa training set	0	-1	COc1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1	COc1ccc(NC(=O)[N-]S(=O)(=O)c2ccc(C)cc2)cc1,COc1ccc([N-]C(=O)NS(=O)(=O)c2ccc(C)cc2)cc1	mol28715	COc1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1
3.55	AttenGpKa training set	0	-1	O=C(Nc1ccccc1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	O=C([N-]c1ccccc1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1,O=C([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccccc1	mol28718	O=C(Nc1ccccc1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
3.31	AttenGpKa training set	0	-1	O=C(Nc1ccc([N+](=O)[O-])cc1)NS(=O)(=O)c1ccccc1	O=C([N-]c1ccc([N+](=O)[O-])cc1)NS(=O)(=O)c1ccccc1,O=C([N-]S(=O)(=O)c1ccccc1)Nc1ccc([N+](=O)[O-])cc1	mol28719	O=C(Nc1ccc([N+](=O)[O-])cc1)NS(=O)(=O)c1ccccc1
3.37	AttenGpKa training set	0	-1	O=C(Nc1ccccc1)NS(=O)(=O)c1cccc([N+](=O)[O-])c1	O=C([N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1)Nc1ccccc1,O=C([N-]c1ccccc1)NS(=O)(=O)c1cccc([N+](=O)[O-])c1	mol28720	O=C(Nc1ccccc1)NS(=O)(=O)c1cccc([N+](=O)[O-])c1
8.22	AttenGpKa training set	0	-1	Cc1ccc(CNS(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)cc1	Cc1ccc(C[N-]S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)cc1	mol28722	Cc1ccc(CNS(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
4.21	AttenGpKa training set	0	-1	CCCCNC(=O)NS(=O)(=O)c1ccc(Cl)c(Cl)c1	CCCCNC(=O)[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1,CCCC[N-]C(=O)NS(=O)(=O)c1ccc(Cl)c(Cl)c1	mol28727	CCCCNC(=O)NS(=O)(=O)c1ccc(Cl)c(Cl)c1
5.7	AttenGpKa training set	0	-1	Cc1ccc(NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1	Cc1ccc([N-]C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1,Cc1ccc(NC(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2)cc1	mol28728	Cc1ccc(NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1
4.41	AttenGpKa training set	0	-1	O=C(NCc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1	O=C([N-]S(=O)(=O)c1ccc(Cl)cc1)NCc1ccccc1,O=C([N-]Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1	mol28729	O=C(NCc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1
4.5	AttenGpKa training set	0	-1	O=C(NCc1ccc(Cl)cc1)NS(=O)(=O)c1ccccc1	O=C([N-]Cc1ccc(Cl)cc1)NS(=O)(=O)c1ccccc1,O=C([N-]S(=O)(=O)c1ccccc1)NCc1ccc(Cl)cc1	mol28730	O=C(NCc1ccc(Cl)cc1)NS(=O)(=O)c1ccccc1
5.9	AttenGpKa training set	0	-1	Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(Cl)cc2)cc1	Cc1ccc(S(=O)(=O)NC(=O)[N-]c2ccc(Cl)cc2)cc1,Cc1ccc(S(=O)(=O)[N-]C(=O)Nc2ccc(Cl)cc2)cc1	mol28731	Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(Cl)cc2)cc1
4.31	AttenGpKa training set	1	0	CC(=[OH+])c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,CC(=O)c1ccc(S(=O)(=O)NC(=[OH+])NC2CCCCC2)cc1	CC(=O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1	mol28732	CC(=O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1
8.04	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(OS(=O)(=O)NCc2ccc(F)cc2)cc1	O=[N+]([O-])c1ccc(OS(=O)(=O)[N-]Cc2ccc(F)cc2)cc1	mol28737	O=[N+]([O-])c1ccc(OS(=O)(=O)NCc2ccc(F)cc2)cc1
2.7	AttenGpKa training set	0	-1	O=S(=O)(Nc1c(Cl)cc(Cl)cc1Cl)C(F)(F)F	O=S(=O)([N-]c1c(Cl)cc(Cl)cc1Cl)C(F)(F)F	mol28739	O=S(=O)(Nc1c(Cl)cc(Cl)cc1Cl)C(F)(F)F
2.59	AttenGpKa training set	0	-1	O=S(=O)(Nc1ccc(Cl)cc1C(F)(F)F)C(F)(F)F	O=S(=O)([N-]c1ccc(Cl)cc1C(F)(F)F)C(F)(F)F	mol28740	O=S(=O)(Nc1ccc(Cl)cc1C(F)(F)F)C(F)(F)F
2.0	AttenGpKa training set	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
7.12	AttenGpKa training set	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
1.9	AttenGpKa training set	2	1	Nc1ccc(S(=O)(=O)[NH2+]c2cc(Br)cc[nH+]2)cc1,[NH3+]c1ccc(S(=O)(=O)[NH2+]c2cc(Br)ccn2)cc1,[NH3+]c1ccc(S(=O)(=O)Nc2cc(Br)cc[nH+]2)cc1	[NH3+]c1ccc(S(=O)(=O)Nc2cc(Br)ccn2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2cc(Br)ccn2)cc1,Nc1ccc(S(=O)(=O)Nc2cc(Br)cc[nH+]2)cc1	mol28741	Nc1ccc(S(=O)(=O)Nc2cc(Br)ccn2)cc1
7.15	AttenGpKa training set	0	-1	Nc1ccc(S(=O)(=O)Nc2cc(Br)ccn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2cc(Br)ccn2)cc1	mol28741	Nc1ccc(S(=O)(=O)Nc2cc(Br)ccn2)cc1
6.92	AttenGpKa training set	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	AttenGpKa training set	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
1.9	AttenGpKa training set	1	0	Nc1ccc(S(=O)(=O)Nc2ccc(S([NH3+])(=O)=O)cc2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2ccc(S(N)(=O)=O)cc2)cc1,NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc([NH3+])cc2)cc1	Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1	mol11795	Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
7.65	AttenGpKa training set	0	-1	Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccc(S(N)(=O)=O)cc2)cc1,[NH-]S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1	mol11795	Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
2.2	AttenGpKa training set	1	0	Nc1ccc(S(=O)(=O)[NH2+]c2cccc(S(N)(=O)=O)c2)cc1,NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc([NH3+])cc2)c1,Nc1ccc(S(=O)(=O)Nc2cccc(S([NH3+])(=O)=O)c2)cc1	Nc1ccc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)cc1	mol11794	Nc1ccc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)cc1
8.02	AttenGpKa training set	0	-1	Nc1ccc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)cc1	Nc1ccc(S(=O)(=O)[N-]c2cccc(S(N)(=O)=O)c2)cc1,[NH-]S(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(N)cc2)c1	mol11794	Nc1ccc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)cc1
2.89	AttenGpKa training set	1	0	Nc1ccc(S(=O)(=O)NS(=O)(=O)c2ccc([NH3+])cc2)cc1,Nc1ccc(S(=O)(=O)[NH2+]S(=O)(=O)c2ccc(N)cc2)cc1	Nc1ccc(S(=O)(=O)NS(=O)(=O)c2ccc(N)cc2)cc1	mol28743	Nc1ccc(S(=O)(=O)NS(=O)(=O)c2ccc(N)cc2)cc1
4.11	AttenGpKa training set	0	-1	O=C(NC1CCCCC1)NS(=O)(=O)c1cccc([N+](=O)[O-])c1	O=C([N-]C1CCCCC1)NS(=O)(=O)c1cccc([N+](=O)[O-])c1,O=C([N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1)NC1CCCCC1	mol28744	O=C(NC1CCCCC1)NS(=O)(=O)c1cccc([N+](=O)[O-])c1
4.0	AttenGpKa training set	0	-1	O=C(NC1CCCCC1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	O=C([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1)NC1CCCCC1,O=C([N-]C1CCCCC1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	mol28745	O=C(NC1CCCCC1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
5.4	AttenGpKa training set	0	-1	O=C(Nc1ccc(F)cc1)NS(=O)(=O)c1ccc(Cl)cc1	O=C([N-]c1ccc(F)cc1)NS(=O)(=O)c1ccc(Cl)cc1,O=C([N-]S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(F)cc1	mol28746	O=C(Nc1ccc(F)cc1)NS(=O)(=O)c1ccc(Cl)cc1
4.38	AttenGpKa training set	0	-1	CCCCNC(=O)NS(=O)(=O)c1ccc(C(=O)OCC)cc1	CCCC[N-]C(=O)NS(=O)(=O)c1ccc(C(=O)OCC)cc1,CCCCNC(=O)[N-]S(=O)(=O)c1ccc(C(=O)OCC)cc1	mol28747	CCCCNC(=O)NS(=O)(=O)c1ccc(C(=O)OCC)cc1
3.22	AttenGpKa training set	0	-1	O=C(c1ccccc1)c1ccc(NS(=O)(=O)C(F)(F)F)cc1	O=C(c1ccccc1)c1ccc([N-]S(=O)(=O)C(F)(F)F)cc1	mol28750	O=C(c1ccccc1)c1ccc(NS(=O)(=O)C(F)(F)F)cc1
3.7	AttenGpKa training set	0	-1	O=C(c1ccccc1)c1cccc(NS(=O)(=O)C(F)(F)F)c1	O=C(c1ccccc1)c1cccc([N-]S(=O)(=O)C(F)(F)F)c1	mol28751	O=C(c1ccccc1)c1cccc(NS(=O)(=O)C(F)(F)F)c1
4.38	AttenGpKa training set	0	-1	CCCCNC(=O)NS(=O)(=O)c1ccc(OC)c([N+](=O)[O-])c1	CCCCNC(=O)[N-]S(=O)(=O)c1ccc(OC)c([N+](=O)[O-])c1,CCCC[N-]C(=O)NS(=O)(=O)c1ccc(OC)c([N+](=O)[O-])c1	mol28752	CCCCNC(=O)NS(=O)(=O)c1ccc(OC)c([N+](=O)[O-])c1
3.77	AttenGpKa training set	0	-1	CC(=O)c1ccc(S(=O)(=O)NC(=O)Nc2cccc(C)c2)cc1	CC(=O)c1ccc(S(=O)(=O)NC(=O)[N-]c2cccc(C)c2)cc1,CC(=O)c1ccc(S(=O)(=O)[N-]C(=O)Nc2cccc(C)c2)cc1,[CH2-]C(=O)c1ccc(S(=O)(=O)NC(=O)Nc2cccc(C)c2)cc1	mol28753	CC(=O)c1ccc(S(=O)(=O)NC(=O)Nc2cccc(C)c2)cc1
4.16	AttenGpKa training set	0	-1	CC(=O)c1ccc(S(=O)(=O)NC(=O)NCc2ccccc2)cc1	CC(=O)c1ccc(S(=O)(=O)NC(=O)[N-]Cc2ccccc2)cc1,[CH2-]C(=O)c1ccc(S(=O)(=O)NC(=O)NCc2ccccc2)cc1,CC(=O)c1ccc(S(=O)(=O)[N-]C(=O)NCc2ccccc2)cc1	mol28754	CC(=O)c1ccc(S(=O)(=O)NC(=O)NCc2ccccc2)cc1
6.5	AttenGpKa training set	0	-1	Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(N(C)C)cc2)cc1	Cc1ccc(S(=O)(=O)[N-]C(=O)Nc2ccc(N(C)C)cc2)cc1,Cc1ccc(S(=O)(=O)NC(=O)[N-]c2ccc(N(C)C)cc2)cc1	mol28756	Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(N(C)C)cc2)cc1
4.74	AttenGpKa training set	0	-1	CCCCNC(=O)NS(=O)(=O)c1ccc(Br)cc1	CCCC[N-]C(=O)NS(=O)(=O)c1ccc(Br)cc1,CCCCNC(=O)[N-]S(=O)(=O)c1ccc(Br)cc1	mol28759	CCCCNC(=O)NS(=O)(=O)c1ccc(Br)cc1
6.6	AttenGpKa training set	0	-1	COc1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)c(C)c1	COc1ccc(NC(=O)[N-]S(=O)(=O)c2ccc(C)cc2)c(C)c1,COc1ccc([N-]C(=O)NS(=O)(=O)c2ccc(C)cc2)c(C)c1	mol28760	COc1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)c(C)c1
4.9	AttenGpKa training set	0	-1	CC(C)Oc1ccc(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1	CC(C)Oc1ccc(C(=O)[N-]S(=O)(=O)c2ccc(N)cc2)cc1	mol28761	CC(C)Oc1ccc(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1
9.0	AttenGpKa training set	-1	-2	[NH-]S(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(N)cc2)s1,Nc1ccc(S(=O)(=O)[N-]c2nnc(S(N)(=O)=O)s2)cc1	[NH-]S(=O)(=O)c1nnc([N-]S(=O)(=O)c2ccc(N)cc2)s1	mol28762	Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
4.2	AttenGpKa training set	0	-1	Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1	[NH-]S(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(N)cc2)s1,Nc1ccc(S(=O)(=O)[N-]c2nnc(S(N)(=O)=O)s2)cc1	mol28762	Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
4.03	AttenGpKa training set	0	-1	CCCCNC(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1	CCCCNC(=O)[N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,CCCC[N-]C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1	mol28763	CCCCNC(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
3.76	AttenGpKa training set	0	-1	CC(C)(C)OC(=O)NS(=O)(=O)c1ccc(S(C)(=O)=O)cc1	CC(C)(C)OC(=O)[N-]S(=O)(=O)c1ccc(S(C)(=O)=O)cc1	mol15421	CC(C)(C)OC(=O)NS(=O)(=O)c1ccc(S(C)(=O)=O)cc1
3.78	AttenGpKa training set	0	-1	O=C(NCc1ccccc1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	O=C([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1)NCc1ccccc1,O=C([N-]Cc1ccccc1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	mol28764	O=C(NCc1ccccc1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
6.19	AttenGpKa training set	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
4.68	AttenGpKa training set	0	-1	Cc1ccc(S(=O)(=O)NC(=O)NCc2ccc(Cl)cc2)cc1	Cc1ccc(S(=O)(=O)[N-]C(=O)NCc2ccc(Cl)cc2)cc1,Cc1ccc(S(=O)(=O)NC(=O)[N-]Cc2ccc(Cl)cc2)cc1	mol28772	Cc1ccc(S(=O)(=O)NC(=O)NCc2ccc(Cl)cc2)cc1
8.26	AttenGpKa training set	0	-1	COc1ccc(CNS(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)cc1	COc1ccc(C[N-]S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)cc1	mol28774	COc1ccc(CNS(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
5.5	AttenGpKa training set	0	-1	COc1cccc(NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)c1	COc1cccc(NC(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2)c1,COc1cccc([N-]C(=O)NS(=O)(=O)c2ccc(Cl)cc2)c1	mol28776	COc1cccc(NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)c1
7.3	AttenGpKa training set	0	-1	CNS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1	C[N-]S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1,CNS(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(N)cc2)cc1	mol28780	CNS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1
7.89	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(OS(=O)(=O)NCc2ccccc2Cl)cc1	O=[N+]([O-])c1ccc(OS(=O)(=O)[N-]Cc2ccccc2Cl)cc1	mol28781	O=[N+]([O-])c1ccc(OS(=O)(=O)NCc2ccccc2Cl)cc1
8.11	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(OS(=O)(=O)NCc2ccc(Cl)cc2)cc1	O=[N+]([O-])c1ccc(OS(=O)(=O)[N-]Cc2ccc(Cl)cc2)cc1	mol28782	O=[N+]([O-])c1ccc(OS(=O)(=O)NCc2ccc(Cl)cc2)cc1
4.425	AttenGpKa training set	0	-1	O=C(Nc1ccc(Cl)cc1)NS(=O)(=O)c1ccc(Cl)cc1	O=C([N-]S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(Cl)cc1	mol2981	O=C(Nc1ccc(Cl)cc1)NS(=O)(=O)c1ccc(Cl)cc1
3.51	AttenGpKa training set	0	-1	O=C(Nc1ccccc1)NS(=O)(=O)c1ccc(Cl)c(Cl)c1	O=C([N-]c1ccccc1)NS(=O)(=O)c1ccc(Cl)c(Cl)c1,O=C([N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1)Nc1ccccc1	mol28785	O=C(Nc1ccccc1)NS(=O)(=O)c1ccc(Cl)c(Cl)c1
5.25	AttenGpKa training set	0	-1	Cc1c(C)c(C)c(C(=O)NS(=O)(=O)c2ccc(N)cc2)c(C)c1C	Cc1c(C)c(C)c(C(=O)[N-]S(=O)(=O)c2ccc(N)cc2)c(C)c1C	mol28788	Cc1c(C)c(C)c(C(=O)NS(=O)(=O)c2ccc(N)cc2)c(C)c1C
3.47	AttenGpKa training set	0	-1	Cc1ccc(NC(=O)NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1	Cc1ccc([N-]C(=O)NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1,Cc1ccc(NC(=O)[N-]S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1	mol28789	Cc1ccc(NC(=O)NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
3.8	AttenGpKa training set	0	-1	Cc1ccc(S(=O)(=O)NC(=O)OCc2ccc([N+](=O)[O-])cc2)cc1	Cc1ccc(S(=O)(=O)[N-]C(=O)OCc2ccc([N+](=O)[O-])cc2)cc1	mol14643	Cc1ccc(S(=O)(=O)NC(=O)OCc2ccc([N+](=O)[O-])cc2)cc1
6.7	AttenGpKa training set	0	-1	COc1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)c(OC)c1	COc1ccc(NC(=O)[N-]S(=O)(=O)c2ccc(C)cc2)c(OC)c1,COc1ccc([N-]C(=O)NS(=O)(=O)c2ccc(C)cc2)c(OC)c1	mol28790	COc1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)c(OC)c1
4.1	AttenGpKa training set	1	0	Cc1ccc(S(=O)(=O)Nc2ccccc2/C=[NH+]/c2ccccc2)cc1,Cc1ccc(S(=O)(=O)[NH2+]c2ccccc2/C=N/c2ccccc2)cc1	Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/c2ccccc2)cc1	mol28791	Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/c2ccccc2)cc1
8.25	AttenGpKa training set	0	-1	Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/c2ccccc2)cc1	Cc1ccc(S(=O)(=O)[N-]c2ccccc2/C=N/c2ccccc2)cc1	mol28791	Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/c2ccccc2)cc1
3.53	AttenGpKa training set	0	-1	COc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2)cc1[N+](=O)[O-]	COc1ccc(S(=O)(=O)NC(=O)[N-]c2ccccc2)cc1[N+](=O)[O-],COc1ccc(S(=O)(=O)[N-]C(=O)Nc2ccccc2)cc1[N+](=O)[O-]	mol28792	COc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2)cc1[N+](=O)[O-]
6.1	AttenGpKa training set	0	-1	CN(C)c1ccc(NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1	CN(C)c1ccc(NC(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2)cc1,CN(C)c1ccc([N-]C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1	mol28793	CN(C)c1ccc(NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1
5.7	AttenGpKa training set	0	-1	O=C(Nc1ccc(Br)cc1)NS(=O)(=O)c1ccccc1	O=C([N-]S(=O)(=O)c1ccccc1)Nc1ccc(Br)cc1,O=C([N-]c1ccc(Br)cc1)NS(=O)(=O)c1ccccc1	mol28794	O=C(Nc1ccc(Br)cc1)NS(=O)(=O)c1ccccc1
3.9	AttenGpKa training set	0	-1	O=C(Nc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1	O=C([N-]S(=O)(=O)c1ccc(Br)cc1)Nc1ccccc1,O=C([N-]c1ccccc1)NS(=O)(=O)c1ccc(Br)cc1	mol28795	O=C(Nc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1
4.81	AttenGpKa training set	0	-1	COc1ccc(S(=O)(=O)NC(=O)NCc2ccc(Cl)cc2)cc1	COc1ccc(S(=O)(=O)NC(=O)[N-]Cc2ccc(Cl)cc2)cc1,COc1ccc(S(=O)(=O)[N-]C(=O)NCc2ccc(Cl)cc2)cc1	mol28796	COc1ccc(S(=O)(=O)NC(=O)NCc2ccc(Cl)cc2)cc1
4.32	AttenGpKa training set	0	-1	O=C(NCc1ccc(Cl)cc1)NS(=O)(=O)c1ccc(Cl)cc1	O=C([N-]Cc1ccc(Cl)cc1)NS(=O)(=O)c1ccc(Cl)cc1,O=C([N-]S(=O)(=O)c1ccc(Cl)cc1)NCc1ccc(Cl)cc1	mol28804	O=C(NCc1ccc(Cl)cc1)NS(=O)(=O)c1ccc(Cl)cc1
10.9	AttenGpKa training set	-1	-2	Cc1ccc(S(=O)(=O)[N-]c2ccccc2/C=N/Nc2ccccc2)cc1,Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/[N-]c2ccccc2)cc1	Cc1ccc(S(=O)(=O)[N-]c2ccccc2/C=N/[N-]c2ccccc2)cc1	mol28808	Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/Nc2ccccc2)cc1
11.0	AttenGpKa training set	-1	-2	Cc1ccc(S(=O)(=O)[N-]c2ccccc2/C=N/Nc2ccccc2)cc1,Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/[N-]c2ccccc2)cc1	Cc1ccc(S(=O)(=O)[N-]c2ccccc2/C=N/[N-]c2ccccc2)cc1	mol28808	Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/Nc2ccccc2)cc1
8.53	AttenGpKa training set	0	-1	Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)N[C@H](Cc1ccccc1)N2	Cc1cc2c(cc1S([NH-])(=O)=O)S(=O)(=O)N[C@H](Cc1ccccc1)N2,Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)[N-][C@H](Cc1ccccc1)N2	mol28809	Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)NC(Cc1ccccc1)N2
5.9	AttenGpKa training set	0	-1	Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(Br)cc2)cc1	Cc1ccc(S(=O)(=O)[N-]C(=O)Nc2ccc(Br)cc2)cc1,Cc1ccc(S(=O)(=O)NC(=O)[N-]c2ccc(Br)cc2)cc1	mol28810	Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(Br)cc2)cc1
4.39	AttenGpKa training set	0	-1	O=C(NCc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1	O=C([N-]Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1,O=C([N-]S(=O)(=O)c1ccc(Br)cc1)NCc1ccccc1	mol28811	O=C(NCc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1
3.21	AttenGpKa training set	0	-1	Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-]	Cc1ccc(S(=O)(=O)NC(=O)[N-]c2ccc(Cl)cc2)cc1[N+](=O)[O-],Cc1ccc(S(=O)(=O)[N-]C(=O)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-]	mol28812	Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-]
5.6	AttenGpKa training set	0	-1	COc1ccc(NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1OC	COc1ccc(NC(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2)cc1OC,COc1ccc([N-]C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1OC	mol28813	COc1ccc(NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1OC
5.6	AttenGpKa training set	0	-1	COc1ccc(OC)c(NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)c1	COc1ccc(OC)c(NC(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2)c1,COc1ccc(OC)c([N-]C(=O)NS(=O)(=O)c2ccc(Cl)cc2)c1	mol28814	COc1ccc(OC)c(NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)c1
7.83	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(OS(=O)(=O)NCc2ccc(Cl)cc2Cl)cc1	O=[N+]([O-])c1ccc(OS(=O)(=O)[N-]Cc2ccc(Cl)cc2Cl)cc1	mol28817	O=[N+]([O-])c1ccc(OS(=O)(=O)NCc2ccc(Cl)cc2Cl)cc1
8.6	AttenGpKa training set	-1	-2	NS(=O)(=O)c1cc2c(cc1Cl)N[C@H](C(Cl)Cl)[N-]S2(=O)=O,[NH-]S(=O)(=O)c1cc2c(cc1Cl)N[C@H](C(Cl)Cl)NS2(=O)=O	[NH-]S(=O)(=O)c1cc2c(cc1Cl)N[C@H](C(Cl)Cl)[N-]S2(=O)=O	mol28819	NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O
-2.0	AttenGpKa training set	0	-1	O=S(=O)(NS(=O)(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F	O=S(=O)([N-]S(=O)(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F	mol28820	O=S(=O)(NS(=O)(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
6.4	AttenGpKa training set	0	-1	COc1cc(OC)c(NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1Cl	COc1cc(OC)c(NC(=O)[N-]S(=O)(=O)c2ccc(C)cc2)cc1Cl,COc1cc(OC)c([N-]C(=O)NS(=O)(=O)c2ccc(C)cc2)cc1Cl	mol28824	COc1cc(OC)c(NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1Cl
5.3	AttenGpKa training set	0	-1	O=C(Nc1ccc(Br)cc1)NS(=O)(=O)c1ccc(Cl)cc1	O=C([N-]S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(Br)cc1,O=C([N-]c1ccc(Br)cc1)NS(=O)(=O)c1ccc(Cl)cc1	mol28827	O=C(Nc1ccc(Br)cc1)NS(=O)(=O)c1ccc(Cl)cc1
2.485	AttenGpKa training set	1	0	O=C([O-])c1cc(/[NH+]=[NH+]/c2ccc(S(=O)(=O)Nc3cccc[nH+]3)cc2)ccc1[O-],O=C(O)c1cc(/[NH+]=[NH+]/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1[O-],O=C(O)c1cc(/N=[NH+]/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O,O=C(O)c1cc(/N=[NH+]/c2ccc(S(=O)(=O)[NH2+]c3ccccn3)cc2)ccc1[O-],O=C(O)c1cc(/[NH+]=N/c2ccc(S(=O)(=O)Nc3cccc[nH+]3)cc2)ccc1[O-],O=C([O-])c1cc(/N=[NH+]/c2ccc(S(=O)(=O)Nc3cccc[nH+]3)cc2)ccc1O,O=C(O)c1cc(/[NH+]=N/c2ccc(S(=O)(=O)[NH2+]c3ccccn3)cc2)ccc1[O-],O=C([O-])c1cc(/[NH+]=[NH+]/c2ccc(S(=O)(=O)[NH2+]c3ccccn3)cc2)ccc1[O-],O=C([O-])c1cc(/N=[NH+]/c2ccc(S(=O)(=O)[NH2+]c3cccc[nH+]3)cc2)ccc1[O-],O=C([O-])c1cc(/N=N/c2ccc(S(=O)(=O)[NH2+]c3cccc[nH+]3)cc2)ccc1O,O=C([O-])c1cc(/[NH+]=N/c2ccc(S(=O)(=O)[NH2+]c3cccc[nH+]3)cc2)ccc1[O-],O=C(O)c1cc(/N=[NH+]/c2ccc(S(=O)(=O)Nc3cccc[nH+]3)cc2)ccc1[O-],O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)[NH2+]c3ccccn3)cc2)ccc1O,O=C(O)c1cc(/[NH+]=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O,O=C([O-])c1cc(/[NH+]=[NH+]/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O,O=C([O-])c1cc(/[NH+]=N/c2ccc(S(=O)(=O)[NH2+]c3ccccn3)cc2)ccc1O,O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3cccc[nH+]3)cc2)ccc1O,O=C([O-])c1cc(/[NH+]=N/c2ccc(S(=O)(=O)Nc3cccc[nH+]3)cc2)ccc1O,O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)[NH2+]c3cccc[nH+]3)cc2)ccc1[O-],O=C([O-])c1cc(/N=[NH+]/c2ccc(S(=O)(=O)[NH2+]c3ccccn3)cc2)ccc1O	O=C([O-])c1cc(/N=N/c2ccc(S(=O)(=O)[NH2+]c3ccccn3)cc2)ccc1O,O=C([O-])c1cc(/[NH+]=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O,O=C([O-])c1cc(/N=N/c2ccc(S(=O)(=O)Nc3cccc[nH+]3)cc2)ccc1O,O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O,O=C([O-])c1cc(/[NH+]=N/c2ccc(S(=O)(=O)Nc3cccc[nH+]3)cc2)ccc1[O-],O=C([O-])c1cc(/N=[NH+]/c2ccc(S(=O)(=O)[NH2+]c3ccccn3)cc2)ccc1[O-],O=C(O)c1cc(/[NH+]=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1[O-],O=C([O-])c1cc(/[NH+]=[NH+]/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1[O-],O=C([O-])c1cc(/N=[NH+]/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O,O=C([O-])c1cc(/N=N/c2ccc(S(=O)(=O)[NH2+]c3cccc[nH+]3)cc2)ccc1[O-],O=C([O-])c1cc(/[NH+]=N/c2ccc(S(=O)(=O)[NH2+]c3ccccn3)cc2)ccc1[O-],O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)[NH2+]c3ccccn3)cc2)ccc1[O-],O=C(O)c1cc(/N=[NH+]/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1[O-],O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3cccc[nH+]3)cc2)ccc1[O-],O=C([O-])c1cc(/N=[NH+]/c2ccc(S(=O)(=O)Nc3cccc[nH+]3)cc2)ccc1[O-]	mol12	O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O
8.785	AttenGpKa training set	-1	-2	O=C([O-])c1cc(/N=[NH+]/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1[O-],O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)ccc1O,O=C([O-])c1cc(/[NH+]=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1[O-],O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1[O-],O=C([O-])c1cc(/N=N/c2ccc(S(=O)(=O)[NH2+]c3ccccn3)cc2)ccc1[O-],O=C([O-])c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O,O=C([O-])c1cc(/N=N/c2ccc(S(=O)(=O)Nc3cccc[nH+]3)cc2)ccc1[O-]	O=C([O-])c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1[O-],O=C([O-])c1cc(/N=N/c2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)ccc1O,O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)ccc1[O-]	mol12	O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O
11.555	AttenGpKa training set	-2	-3	O=C([O-])c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1[O-],O=C([O-])c1cc(/N=N/c2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)ccc1O,O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)ccc1[O-]	O=C([O-])c1cc(/N=N/c2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)ccc1[O-]	mol12	O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O
4.29	AttenGpKa training set	0	-1	O=C(NCc1ccc(Cl)cc1)NS(=O)(=O)c1ccc(Br)cc1	O=C([N-]Cc1ccc(Cl)cc1)NS(=O)(=O)c1ccc(Br)cc1,O=C([N-]S(=O)(=O)c1ccc(Br)cc1)NCc1ccc(Cl)cc1	mol28833	O=C(NCc1ccc(Cl)cc1)NS(=O)(=O)c1ccc(Br)cc1
1.1	AttenGpKa training set	2	1	Cc1ccc(S(=O)(=O)[NH2+]c2ccccc2/C=[NH+]/Nc2ccc3ccccc3n2)cc1,Cc1ccc(S(=O)(=O)Nc2ccccc2/C=[NH+]/[NH2+]c2ccc3ccccc3n2)cc1,Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/[NH2+]c2ccc3ccccc3[nH+]2)cc1,Cc1ccc(S(=O)(=O)[NH2+]c2ccccc2/C=N/[NH2+]c2ccc3ccccc3n2)cc1,Cc1ccc(S(=O)(=O)Nc2ccccc2/C=[NH+]/Nc2ccc3ccccc3[nH+]2)cc1,Cc1ccc(S(=O)(=O)[NH2+]c2ccccc2/C=N/Nc2ccc3ccccc3[nH+]2)cc1	Cc1ccc(S(=O)(=O)[NH2+]c2ccccc2/C=N/Nc2ccc3ccccc3n2)cc1,Cc1ccc(S(=O)(=O)Nc2ccccc2/C=[NH+]/Nc2ccc3ccccc3n2)cc1,Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/[NH2+]c2ccc3ccccc3n2)cc1,Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/Nc2ccc3ccccc3[nH+]2)cc1	mol28840	Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/Nc2ccc3ccccc3n2)cc1
3.85	AttenGpKa training set	1	0	Cc1ccc(S(=O)(=O)[NH2+]c2ccccc2/C=N/Nc2ccc3ccccc3n2)cc1,Cc1ccc(S(=O)(=O)Nc2ccccc2/C=[NH+]/Nc2ccc3ccccc3n2)cc1,Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/[NH2+]c2ccc3ccccc3n2)cc1,Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/Nc2ccc3ccccc3[nH+]2)cc1	Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/Nc2ccc3ccccc3n2)cc1	mol28840	Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/Nc2ccc3ccccc3n2)cc1
9.43	AttenGpKa training set	-1	-2	Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/[N-]c2ccc3ccccc3n2)cc1,Cc1ccc(S(=O)(=O)[N-]c2ccccc2/C=N/Nc2ccc3ccccc3n2)cc1	Cc1ccc(S(=O)(=O)[N-]c2ccccc2/C=N/[N-]c2ccc3ccccc3n2)cc1	mol28840	Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/Nc2ccc3ccccc3n2)cc1
11.0	AttenGpKa training set	-1	-2	Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/[N-]c2ccc3ccccc3n2)cc1,Cc1ccc(S(=O)(=O)[N-]c2ccccc2/C=N/Nc2ccc3ccccc3n2)cc1	Cc1ccc(S(=O)(=O)[N-]c2ccccc2/C=N/[N-]c2ccc3ccccc3n2)cc1	mol28840	Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/Nc2ccc3ccccc3n2)cc1
2.3	AttenGpKa training set	2	1	Cc1ccc(S(=O)(=O)Nc2ccccc2/C=[NH+]/[NH2+]c2nc3ccccc3n2C)cc1,Cc1ccc(S(=O)(=O)Nc2ccccc2/C=[NH+]/Nc2[nH+]c3ccccc3n2C)cc1,Cc1ccc(S(=O)(=O)[NH2+]c2ccccc2/C=N/Nc2[nH+]c3ccccc3n2C)cc1,Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/[NH2+]c2[nH+]c3ccccc3n2C)cc1,Cc1ccc(S(=O)(=O)[NH2+]c2ccccc2/C=N/[NH2+]c2nc3ccccc3n2C)cc1,Cc1ccc(S(=O)(=O)[NH2+]c2ccccc2/C=[NH+]/Nc2nc3ccccc3n2C)cc1	Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/[NH2+]c2nc3ccccc3n2C)cc1,Cc1ccc(S(=O)(=O)[NH2+]c2ccccc2/C=N/Nc2nc3ccccc3n2C)cc1,Cc1ccc(S(=O)(=O)Nc2ccccc2/C=[NH+]/Nc2nc3ccccc3n2C)cc1,Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/Nc2[nH+]c3ccccc3n2C)cc1	mol28841	Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/Nc2nc3ccccc3n2C)cc1
4.9	AttenGpKa training set	1	0	Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/[NH2+]c2nc3ccccc3n2C)cc1,Cc1ccc(S(=O)(=O)[NH2+]c2ccccc2/C=N/Nc2nc3ccccc3n2C)cc1,Cc1ccc(S(=O)(=O)Nc2ccccc2/C=[NH+]/Nc2nc3ccccc3n2C)cc1,Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/Nc2[nH+]c3ccccc3n2C)cc1	Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/Nc2nc3ccccc3n2C)cc1	mol28841	Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/Nc2nc3ccccc3n2C)cc1
10.6	AttenGpKa training set	-1	-2	Cc1ccc(S(=O)(=O)[N-]c2ccccc2/C=N/Nc2nc3ccccc3n2C)cc1,Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/[N-]c2nc3ccccc3n2C)cc1	Cc1ccc(S(=O)(=O)[N-]c2ccccc2/C=N/[N-]c2nc3ccccc3n2C)cc1	mol28841	Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/Nc2nc3ccccc3n2C)cc1
11.0	AttenGpKa training set	-1	-2	Cc1ccc(S(=O)(=O)[N-]c2ccccc2/C=N/Nc2nc3ccccc3n2C)cc1,Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/[N-]c2nc3ccccc3n2C)cc1	Cc1ccc(S(=O)(=O)[N-]c2ccccc2/C=N/[N-]c2nc3ccccc3n2C)cc1	mol28841	Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/Nc2nc3ccccc3n2C)cc1
5.53	AttenGpKa training set	0	-1	Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1	Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)[N-]C(=O)NC3CCCCC3)cc2)cn1	mol2269	Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1
2.0	AttenGpKa training set	0	-1	OPO	""	mol28884	OPO
3.1	AttenGpKa training set	0	-1	CP(C)(=O)O	CP(C)(=O)[O-]	mol8714	CP(C)(=O)O
2.35	AttenGpKa training set	0	-1	CP(=O)(O)O	CP(=O)([O-])O	mol8909	CP(=O)(O)O
7.74	AttenGpKa training set	-1	-2	CP(=O)([O-])O	CP(=O)([O-])[O-]	mol8909	CP(=O)(O)O
0.55	AttenGpKa training set	0	-1	O=P(O)(O)F	""	mol28885	O=P(O)(O)F
4.8	AttenGpKa training set	-1	-2	""	""	mol28885	O=P(O)(O)F
2.45	AttenGpKa training set	0	-1	CCP(=O)(O)O	CCP(=O)([O-])O	mol8959	CCP(=O)(O)O
7.85	AttenGpKa training set	-1	-2	CCP(=O)([O-])O	CCP(=O)([O-])[O-]	mol8959	CCP(=O)(O)O
2.14	AttenGpKa training set	0	-1	CO[P@@](C)(=O)O	CO[P@@](C)(=O)[O-],[CH2-][P@](=O)(O)OC	mol28886	COP(C)(=O)O
1.91	AttenGpKa training set	0	-1	O=P(O)(O)CO	O=P([O-])(O)CO,O=P(O)(O)C[O-],O=P(O)(O)[CH-]O	mol28887	O=P(O)(O)CO
7.15	AttenGpKa training set	-1	-2	O=P([O-])(O)CO,O=P(O)(O)C[O-],O=P(O)(O)[CH-]O	O=P([O-])(O)[CH-]O,O=P([O-])(O)C[O-],O=P(O)(O)[CH-][O-],O=P([O-])([O-])CO	mol28887	O=P(O)(O)CO
1.54	AttenGpKa training set	0	-1	COP(=O)(O)O	COP(=O)([O-])O	mol8911	COP(=O)(O)O
6.31	AttenGpKa training set	-1	-2	COP(=O)([O-])O	COP(=O)([O-])[O-]	mol8911	COP(=O)(O)O
-0.9	AttenGpKa training set	1	0	NOP(O)(O)=[OH+],[NH3+]OP(=O)(O)O	[NH3+]OP(=O)([O-])O,NOP(=O)(O)O	mol28888	NOP(=O)(O)O
2.8	AttenGpKa training set	1	0	NOP(O)(O)=[OH+],[NH3+]OP(=O)(O)O	[NH3+]OP(=O)([O-])O,NOP(=O)(O)O	mol28888	NOP(=O)(O)O
8.2	AttenGpKa training set	-1	-2	NOP(=O)([O-])O,[NH3+]OP(=O)([O-])[O-]	NOP(=O)([O-])[O-]	mol28888	NOP(=O)(O)O
2.45	AttenGpKa training set	0	-1	CCCP(=O)(O)O	CCCP(=O)([O-])O,CC[CH-]P(=O)(O)O	mol28889	CCCP(=O)(O)O
8.06	AttenGpKa training set	-1	-2	CCCP(=O)([O-])O,CC[CH-]P(=O)(O)O	CC[CH-]P(=O)([O-])O,CCCP(=O)([O-])[O-]	mol28889	CCCP(=O)(O)O
2.55	AttenGpKa training set	0	-1	CC(C)P(=O)(O)O	CC(C)P(=O)([O-])O	mol9076	CC(C)P(=O)(O)O
7.75	AttenGpKa training set	-1	-2	CC(C)P(=O)([O-])O	CC(C)P(=O)([O-])[O-]	mol9076	CC(C)P(=O)(O)O
2.19	AttenGpKa training set	0	-1	CCO[P@@](C)(=O)O	CCO[P@@](C)(=O)[O-]	mol9075	CCOP(C)(=O)O
10.72	AttenGpKa training set	-1	-2	NCCP(=O)([O-])O,[NH3+]CCP(=O)([O-])[O-]	NCCP(=O)([O-])[O-]	mol8980	NCCP(=O)(O)O
2.45	AttenGpKa training set	1	0	[NH3+]CCP(=O)(O)O	NCCP(=O)(O)O,[NH3+]CCP(=O)([O-])O	mol8980	NCCP(=O)(O)O
7.0	AttenGpKa training set	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
1.6	AttenGpKa training set	0	-1	CCOP(=O)(O)O	CCOP(=O)([O-])O	mol8962	CCOP(=O)(O)O
6.62	AttenGpKa training set	-1	-2	CCOP(=O)([O-])O	CCOP(=O)([O-])[O-]	mol8962	CCOP(=O)(O)O
1.29	AttenGpKa training set	0	-1	COP(=O)(O)OC	COP(=O)([O-])OC	mol8961	COP(=O)(O)OC
4.05	AttenGpKa training set	0	-1	O=P1(O)OOOO1	O=P1([O-])OOOO1	mol28890	O=P1(O)OOOO1
1.4	AttenGpKa training set	0	-1	O=P(O)(O)CCl	O=P([O-])(O)CCl	mol8928	O=P(O)(O)CCl
6.3	AttenGpKa training set	-1	-2	O=P([O-])(O)CCl	O=P([O-])([O-])CCl	mol8928	O=P(O)(O)CCl
2.59	AttenGpKa training set	0	-1	CCCCP(=O)(O)O	CCCCP(=O)([O-])O,CCC[CH-]P(=O)(O)O	mol28891	CCCCP(=O)(O)O
8.19	AttenGpKa training set	-1	-2	CCCCP(=O)([O-])O,CCC[CH-]P(=O)(O)O	CCC[CH-]P(=O)([O-])O,CCCCP(=O)([O-])[O-]	mol28891	CCCCP(=O)(O)O
2.22	AttenGpKa training set	0	-1	CC(C)O[P@@](C)(=O)O	[CH2-][P@](=O)(O)OC(C)C,CC(C)O[P@@](C)(=O)[O-]	mol28892	CC(C)OP(C)(=O)O
2.22	AttenGpKa training set	0	-1	CCCO[P@](C)(=O)O	CCCO[P@](C)(=O)[O-]	mol9248	CCCOP(C)(=O)O
2.79	AttenGpKa training set	0	-1	CC(C)(C)P(=O)(O)O	CC(C)(C)P(=O)([O-])O	mol28893	CC(C)(C)P(=O)(O)O
8.88	AttenGpKa training set	-1	-2	CC(C)(C)P(=O)([O-])O	CC(C)(C)P(=O)([O-])[O-]	mol28893	CC(C)(C)P(=O)(O)O
2.74	AttenGpKa training set	0	-1	CC[C@H](C)P(=O)(O)O	CC[C-](C)P(=O)(O)O,CC[C@H](C)P(=O)([O-])O	mol28894	CCC(C)P(=O)(O)O
8.48	AttenGpKa training set	-1	-2	CC[C-](C)P(=O)(O)O,CC[C@H](C)P(=O)([O-])O	CC[C-](C)P(=O)([O-])O,CC[C@H](C)P(=O)([O-])[O-]	mol28894	CCC(C)P(=O)(O)O
2.21	AttenGpKa training set	0	-1	CCO[P@@](=O)(O)CC	C[CH-][P@](=O)(O)OCC,CCO[P@@](=O)([O-])CC	mol28895	CCOP(=O)(O)CC
2.7	AttenGpKa training set	0	-1	CC(C)CP(=O)(O)O	CC(C)CP(=O)([O-])O,CC(C)[CH-]P(=O)(O)O	mol28896	CC(C)CP(=O)(O)O
8.43	AttenGpKa training set	-1	-2	CC(C)CP(=O)([O-])O,CC(C)[CH-]P(=O)(O)O	CC(C)CP(=O)([O-])[O-],CC(C)[CH-]P(=O)([O-])O	mol28896	CC(C)CP(=O)(O)O
6.64	AttenGpKa training set	-1	-2	""	""	mol28897	CCCP(O)(O)=S
1.57	AttenGpKa training set	0	-1	CCOCP(=O)(O)O	CCO[CH-]P(=O)(O)O,CCOCP(=O)([O-])O	mol28898	CCOCP(=O)(O)O
7.02	AttenGpKa training set	-1	-2	CCO[CH-]P(=O)(O)O,CCOCP(=O)([O-])O	CCO[CH-]P(=O)([O-])O,CCOCP(=O)([O-])[O-]	mol28898	CCOCP(=O)(O)O
1.88	AttenGpKa training set	0	-1	CCCOP(=O)(O)O	CCCOP(=O)([O-])O	mol9080	CCCOP(=O)(O)O
6.67	AttenGpKa training set	-1	-2	CCCOP(=O)([O-])O	CCCOP(=O)([O-])[O-]	mol9080	CCCOP(=O)(O)O
1.7	AttenGpKa training set	0	-1	O=[P@H](O)c1ccccc1	O=[P@H]([O-])c1ccccc1	mol9730	O=[PH](O)c1ccccc1
2.88	AttenGpKa training set	0	-1	CCC(C)(C)P(=O)(O)O	CCC(C)(C)P(=O)([O-])O	mol28900	CCC(C)(C)P(=O)(O)O
8.96	AttenGpKa training set	-1	-2	CCC(C)(C)P(=O)([O-])O	CCC(C)(C)P(=O)([O-])[O-]	mol28900	CCC(C)(C)P(=O)(O)O
2.26	AttenGpKa training set	0	-1	CC[P@](=O)(O)OC(C)C	C[CH-][P@](=O)(O)OC(C)C,CC[P@](=O)([O-])OC(C)C	mol28901	CCP(=O)(O)OC(C)C
2.84	AttenGpKa training set	0	-1	CC(C)(C)CP(=O)(O)O	CC(C)(C)CP(=O)([O-])O,CC(C)(C)[CH-]P(=O)(O)O	mol28902	CC(C)(C)CP(=O)(O)O
8.65	AttenGpKa training set	-1	-2	CC(C)(C)CP(=O)([O-])O,CC(C)(C)[CH-]P(=O)(O)O	CC(C)(C)[CH-]P(=O)([O-])O,CC(C)(C)CP(=O)([O-])[O-]	mol28902	CC(C)(C)CP(=O)(O)O
1.39	AttenGpKa training set	0	-1	CCOP(=O)(O)OCC	CCOP(=O)([O-])OCC	mol9252	CCOP(=O)(O)OCC
2.005	AttenGpKa training set	0	-1	COCCO[P@@](C)(=O)O	[CH2-][P@](=O)(O)OCCOC,COCCO[P@@](C)(=O)[O-]	mol28903	COCCOP(C)(=O)O
6.84	AttenGpKa training set	-1	-2	CCCCOP(=O)([O-])O	CCCCOP(=O)([O-])[O-]	mol9251	CCCCOP(=O)(O)O
1.8	AttenGpKa training set	0	-1	CCCCOP(=O)(O)O	CCCCOP(=O)([O-])O	mol9251	CCCCOP(=O)(O)O
2.9	AttenGpKa training set	0	-1	C[P@](=O)(O)c1ccccc1	[CH2-][P@](=O)(O)c1ccccc1,C[P@](=O)([O-])c1ccccc1	mol28904	CP(=O)(O)c1ccccc1
7.143333333	AttenGpKa training set	-1	-2	O=P([O-])(O)c1ccccc1	O=P([O-])([O-])c1ccccc1	mol9734	O=P(O)(O)c1ccccc1
1.763333333	AttenGpKa training set	0	-1	O=P(O)(O)c1ccccc1	O=P([O-])(O)c1ccccc1	mol9734	O=P(O)(O)c1ccccc1
1.14	AttenGpKa training set	0	-1	O=P(O)(O)C(Cl)Cl	O=P([O-])(O)C(Cl)Cl	mol8927	O=P(O)(O)C(Cl)Cl
5.61	AttenGpKa training set	-1	-2	O=P([O-])(O)C(Cl)Cl	O=P([O-])([O-])C(Cl)Cl	mol8927	O=P(O)(O)C(Cl)Cl
2.22	AttenGpKa training set	0	-1	C[P@](=O)(O)OC1CCCC1	C[P@](=O)([O-])OC1CCCC1,[CH2-][P@](=O)(O)OC1CCCC1	mol28907	CP(=O)(O)OC1CCCC1
2.6	AttenGpKa training set	0	-1	CCCCCCP(=O)(O)O	CCCCCCP(=O)([O-])O	mol9837	CCCCCCP(=O)(O)O
7.9	AttenGpKa training set	-1	-2	CCCCCCP(=O)([O-])O	CCCCCCP(=O)([O-])[O-]	mol9837	CCCCCCP(=O)(O)O
2.24	AttenGpKa training set	0	-1	CC(C)[C@H](C)O[P@@](C)(=O)O	CC(C)[C@H](C)O[P@@](C)(=O)[O-],[CH2-][P@](=O)(O)O[C@@H](C)C(C)C	mol28908	CC(C)C(C)OP(C)(=O)O
3.5	AttenGpKa training set	-1	-2	O=C(O)C(=O)CP(=O)([O-])O,O=C([O-])C(=O)CP(=O)(O)O,O=C(O)C(=O)[CH-]P(=O)(O)O	O=C(O)C(=O)[CH-]P(=O)([O-])O,O=C(O)C(=O)CP(=O)([O-])[O-],O=C([O-])C(=O)CP(=O)([O-])O,O=C([O-])C(=O)[CH-]P(=O)(O)O	mol28909	O=C(O)C(=O)CP(=O)(O)O
6.38	AttenGpKa training set	-2	-3	O=C(O)C(=O)[CH-]P(=O)([O-])O,O=C(O)C(=O)CP(=O)([O-])[O-],O=C([O-])C(=O)CP(=O)([O-])O,O=C([O-])C(=O)[CH-]P(=O)(O)O	O=C(O)C(=O)[CH-]P(=O)([O-])[O-],O=C([O-])C(=O)CP(=O)([O-])[O-],O=C([O-])C(=O)[CH-]P(=O)([O-])O	mol28909	O=C(O)C(=O)CP(=O)(O)O
3.4	AttenGpKa training set	-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	AttenGpKa training set	-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
3.22	AttenGpKa training set	0	-1	C[Si](C)(C)CP(=O)(O)O	C[Si](C)(C)[CH-]P(=O)(O)O,C[Si](C)(C)CP(=O)([O-])O	mol28910	C[Si](C)(C)CP(=O)(O)O
8.7	AttenGpKa training set	-1	-2	C[Si](C)(C)[CH-]P(=O)(O)O,C[Si](C)(C)CP(=O)([O-])O	C[Si](C)(C)CP(=O)([O-])[O-],C[Si](C)(C)[CH-]P(=O)([O-])O	mol28910	C[Si](C)(C)CP(=O)(O)O
1.77	AttenGpKa training set	0	-1	O=C(CO)COP(=O)(O)O	O=C(CO)COP(=O)([O-])O,O=C([CH-]OP(=O)(O)O)CO,O=C([CH-]O)COP(=O)(O)O,O=C(C[O-])COP(=O)(O)O	mol28911	O=C(CO)COP(=O)(O)O
6.45	AttenGpKa training set	-1	-2	O=C(CO)COP(=O)([O-])O,O=C([CH-]OP(=O)(O)O)CO,O=C([CH-]O)COP(=O)(O)O,O=C(C[O-])COP(=O)(O)O	O=C([CH-]O)[CH-]OP(=O)(O)O,O=C(CO)COP(=O)([O-])[O-],O=C([CH-][O-])COP(=O)(O)O,O=C([CH-]OP(=O)([O-])O)CO,O=C(C[O-])COP(=O)([O-])O,O=C([CH-]O)COP(=O)([O-])O,O=C([CH-]OP(=O)(O)O)C[O-]	mol28911	O=C(CO)COP(=O)(O)O
2.1	AttenGpKa training set	0	-1	O=C[C@H](CO)OP(=O)(O)O	O=C[C@H](C[O-])OP(=O)(O)O,O=C[C@H](CO)OP(=O)([O-])O,O=C[C-](CO)OP(=O)(O)O	mol28912	O=CC(CO)OP(=O)(O)O
6.75	AttenGpKa training set	-1	-2	O=C[C@H](C[O-])OP(=O)(O)O,O=C[C@H](CO)OP(=O)([O-])O,O=C[C-](CO)OP(=O)(O)O	O=C[C-](C[O-])OP(=O)(O)O,O=C[C@H](C[O-])OP(=O)([O-])O,O=C[C@H](CO)OP(=O)([O-])[O-],O=C[C-](CO)OP(=O)([O-])O	mol28912	O=CC(CO)OP(=O)(O)O
1.4	AttenGpKa training set	0	-1	O=P(O)(O)OC[C@@H](O)CO	O=P([O-])(O)OC[C@@H](O)CO	mol9081	O=P(O)(O)OCC(O)CO
6.39	AttenGpKa training set	-1	-2	O=P([O-])(O)OC[C@@H](O)CO	O=P([O-])([O-])OC[C@@H](O)CO	mol9081	O=P(O)(O)OCC(O)CO
6.34	AttenGpKa training set	-1	-2	O=P([O-])(O)OC(CO)CO	O=P([O-])([O-])OC(CO)CO	mol9082	O=P(O)(O)OC(CO)CO
1.37	AttenGpKa training set	0	-1	O=P(O)(O)OC(CO)CO	O=P([O-])(O)OC(CO)CO	mol9082	O=P(O)(O)OC(CO)CO
2.3	AttenGpKa training set	0	-1	O=P(O)(O)Cc1ccccc1	O=P([O-])(O)Cc1ccccc1	mol10216	O=P(O)(O)Cc1ccccc1
7.55	AttenGpKa training set	-1	-2	O=P([O-])(O)Cc1ccccc1	O=P([O-])([O-])Cc1ccccc1	mol10216	O=P(O)(O)Cc1ccccc1
1.94	AttenGpKa training set	0	-1	Cc1ccc(P(=O)(O)O)cc1	Cc1ccc(P(=O)([O-])O)cc1	mol28914	Cc1ccc(P(=O)(O)O)cc1
7.416666667	AttenGpKa training set	-1	-2	Cc1ccc(P(=O)([O-])O)cc1	Cc1ccc(P(=O)([O-])[O-])cc1	mol28914	Cc1ccc(P(=O)(O)O)cc1
1.915	AttenGpKa training set	0	-1	Cc1cccc(P(=O)(O)O)c1	Cc1cccc(P(=O)([O-])O)c1	mol28915	Cc1cccc(P(=O)(O)O)c1
7.22	AttenGpKa training set	-1	-2	Cc1cccc(P(=O)([O-])O)c1	Cc1cccc(P(=O)([O-])[O-])c1	mol28915	Cc1cccc(P(=O)(O)O)c1
2.09	AttenGpKa training set	0	-1	Cc1ccccc1P(=O)(O)O	Cc1ccccc1P(=O)([O-])O	mol28916	Cc1ccccc1P(=O)(O)O
7.8	AttenGpKa training set	-1	-2	Cc1ccccc1P(=O)([O-])O	Cc1ccccc1P(=O)([O-])[O-]	mol28916	Cc1ccccc1P(=O)(O)O
7.16	AttenGpKa training set	-1	-2	[NH3+]c1cccc(P(=O)([O-])[O-])c1,Nc1cccc(P(=O)([O-])O)c1	Nc1cccc(P(=O)([O-])[O-])c1	mol28917	Nc1cccc(P(=O)(O)O)c1
7.685	AttenGpKa training set	-1	-2	Nc1ccc(P(=O)([O-])O)cc1,[NH3+]c1ccc(P(=O)([O-])[O-])cc1	Nc1ccc(P(=O)([O-])[O-])cc1	mol28918	Nc1ccc(P(=O)(O)O)cc1
4.1	AttenGpKa training set	0	-1	[NH3+]c1ccccc1P(=O)([O-])O,Nc1ccccc1P(=O)(O)O	Nc1ccccc1P(=O)([O-])O,[NH3+]c1ccccc1P(=O)([O-])[O-]	mol28919	Nc1ccccc1P(=O)(O)O
7.29	AttenGpKa training set	-1	-2	Nc1ccccc1P(=O)([O-])O,[NH3+]c1ccccc1P(=O)([O-])[O-]	Nc1ccccc1P(=O)([O-])[O-]	mol28919	Nc1ccccc1P(=O)(O)O
1.14	AttenGpKa training set	0	-1	O=P(O)(O)CBr	O=P([O-])(O)CBr,O=P(O)(O)[CH-]Br	mol28920	O=P(O)(O)CBr
6.52	AttenGpKa training set	-1	-2	O=P([O-])(O)CBr,O=P(O)(O)[CH-]Br	O=P([O-])(O)[CH-]Br,O=P([O-])([O-])CBr	mol28920	O=P(O)(O)CBr
1.78	AttenGpKa training set	0	-1	O=P(O)(O)c1cccc(O)c1	O=P(O)(O)c1cccc([O-])c1,O=P([O-])(O)c1cccc(O)c1	mol28921	O=P(O)(O)c1cccc(O)c1
10.2	AttenGpKa training set	-2	-3	O=P([O-])(O)c1cccc([O-])c1,O=P([O-])([O-])c1cccc(O)c1	O=P([O-])([O-])c1cccc([O-])c1	mol28921	O=P(O)(O)c1cccc(O)c1
7.03	AttenGpKa training set	-1	-2	O=P(O)(O)c1cccc([O-])c1,O=P([O-])(O)c1cccc(O)c1	O=P([O-])(O)c1cccc([O-])c1,O=P([O-])([O-])c1cccc(O)c1	mol28921	O=P(O)(O)c1cccc(O)c1
5.966666667	AttenGpKa training set	-1	-2	O=P([O-])(O)Oc1ccccc1	O=P([O-])([O-])Oc1ccccc1	mol9742	O=P(O)(O)Oc1ccccc1
1.23	AttenGpKa training set	0	-1	O=P(O)(O)Oc1ccccc1	O=P([O-])(O)Oc1ccccc1	mol9742	O=P(O)(O)Oc1ccccc1
2.0	AttenGpKa training set	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
2.57	AttenGpKa training set	-1	-2	O=P([O-])(O)CP(=O)(O)O	O=P([O-])(O)CP(=O)([O-])O,O=P([O-])([O-])CP(=O)(O)O	mol8913	O=P(O)(O)CP(=O)(O)O
6.87	AttenGpKa training set	-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
10.33	AttenGpKa training set	-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
7.16	AttenGpKa training set	-1	-2	O=P([O-])(O)c1cccc(F)c1	O=P([O-])([O-])c1cccc(F)c1	mol28922	O=P(O)(O)c1cccc(F)c1
1.53	AttenGpKa training set	0	-1	O=P(O)(O)c1cccc(F)c1	O=P([O-])(O)c1cccc(F)c1	mol28922	O=P(O)(O)c1cccc(F)c1
1.565	AttenGpKa training set	0	-1	O=P(O)(O)c1ccccc1F	O=P([O-])(O)c1ccccc1F	mol28923	O=P(O)(O)c1ccccc1F
6.995	AttenGpKa training set	-1	-2	O=P([O-])(O)c1ccccc1F	O=P([O-])([O-])c1ccccc1F	mol28923	O=P(O)(O)c1ccccc1F
2.2	AttenGpKa training set	0	-1	C[P@@](=O)(O)OC1CCCCC1	[CH2-][P@@](=O)(O)OC1CCCCC1,C[P@@](=O)([O-])OC1CCCCC1	mol28924	CP(=O)(O)OC1CCCCC1
4.2	AttenGpKa training set	0	-1	CC(C)(C)P(=O)(O)C(C)(C)C	CC(C)(C)P(=O)([O-])C(C)(C)C	mol14048	CC(C)(C)P(=O)(O)C(C)(C)C
2.38	AttenGpKa training set	0	-1	CC[P@@](=O)(O)O[C@@H](C)C(C)C	C[CH-][P@@](=O)(O)O[C@@H](C)C(C)C,CC[P@@](=O)([O-])O[C@@H](C)C(C)C	mol28926	CCP(=O)(O)OC(C)C(C)C
2.34	AttenGpKa training set	0	-1	C[C@H](O[P@@](C)(=O)O)C(C)(C)C	[CH2-][P@](=O)(O)O[C@@H](C)C(C)(C)C,C[C@H](O[P@@](C)(=O)[O-])C(C)(C)C	mol28927	CC(OP(C)(=O)O)C(C)(C)C
1.59	AttenGpKa training set	0	-1	CCCOP(=O)(O)OCCC	CCCOP(=O)([O-])OCCC	mol9838	CCCOP(=O)(O)OCCC
1.27	AttenGpKa training set	0	-1	N#Cc1ccc(P(=O)(O)O)cc1,[NH+]#Cc1ccc(P(=O)([O-])O)cc1	[NH+]#Cc1ccc(P(=O)([O-])[O-])cc1,N#Cc1ccc(P(=O)([O-])O)cc1	mol28928	N#Cc1ccc(P(=O)(O)O)cc1
6.79	AttenGpKa training set	-1	-2	[NH+]#Cc1ccc(P(=O)([O-])[O-])cc1,N#Cc1ccc(P(=O)([O-])O)cc1	N#Cc1ccc(P(=O)([O-])[O-])cc1	mol28928	N#Cc1ccc(P(=O)(O)O)cc1
2.0	AttenGpKa training set	0	-1	O=P(O)(O)/C=C/c1ccccc1	O=P([O-])(O)/C=C/c1ccccc1	mol28929	O=P(O)(O)/C=C/c1ccccc1
7.1	AttenGpKa training set	-1	-2	O=P([O-])(O)/C=C/c1ccccc1	O=P([O-])([O-])/C=C/c1ccccc1	mol28929	O=P(O)(O)/C=C/c1ccccc1
5.6	AttenGpKa training set	-1	-2	[NH3+][C@H](COP(=O)([O-])[O-])C(=O)O,N[C@H](COP(=O)(O)O)C(=O)[O-],N[C@H](COP(=O)([O-])O)C(=O)O,[NH3+][C@H](COP(=O)([O-])O)C(=O)[O-]	N[C@H](COP(=O)([O-])[O-])C(=O)O,N[C@H](COP(=O)([O-])O)C(=O)[O-],[NH3+][C@H](COP(=O)([O-])[O-])C(=O)[O-]	mol28930	N[C@H](COP(=O)(O)O)C(=O)O
2.7	AttenGpKa training set	0	-1	C[P@@](=O)(O)NCc1ccccc1	C[P@@](=O)([O-])NCc1ccccc1,C[P@@](=O)(O)[N-]Cc1ccccc1,[CH2-][P@@](=O)(O)NCc1ccccc1	mol28931	CP(=O)(O)NCc1ccccc1
1.42	AttenGpKa training set	0	-1	O=C(O)[C@H](O)COP(=O)(O)O	O=C([O-])[C@H](O)COP(=O)(O)O,O=C(O)[C@H]([O-])COP(=O)(O)O,O=C(O)[C@H](O)COP(=O)([O-])O,O=C(O)[C-](O)COP(=O)(O)O	mol28932	O=C(O)C(O)COP(=O)(O)O
3.42	AttenGpKa training set	-1	-2	O=C([O-])[C@H](O)COP(=O)(O)O,O=C(O)[C@H]([O-])COP(=O)(O)O,O=C(O)[C@H](O)COP(=O)([O-])O,O=C(O)[C-](O)COP(=O)(O)O	O=C([O-])[C-](O)COP(=O)(O)O,O=C(O)[C-]([O-])COP(=O)(O)O,O=C([O-])[C@H](O)COP(=O)([O-])O,O=C(O)[C-](O)COP(=O)([O-])O,O=C(O)[C@H]([O-])COP(=O)([O-])O,O=C(O)[C@H](O)COP(=O)([O-])[O-],O=C([O-])[C@H]([O-])COP(=O)(O)O	mol28932	O=C(O)C(O)COP(=O)(O)O
3.55	AttenGpKa training set	-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
7.05	AttenGpKa training set	-2	-3	O=C(O)[C@@H](CO)OP(=O)([O-])[O-],O=C([O-])[C@@H](CO)OP(=O)([O-])O	O=C([O-])[C@@H](CO)OP(=O)([O-])[O-]	mol9064	O=C(O)C(CO)OP(=O)(O)O
1.42	AttenGpKa training set	0	-1	O=C(O)[C@@H](CO)OP(=O)(O)O	O=C(O)[C@@H](CO)OP(=O)([O-])O,O=C([O-])[C@@H](CO)OP(=O)(O)O	mol9064	O=C(O)C(CO)OP(=O)(O)O
-0.1	AttenGpKa training set	0	-1	CCOP(=S)(S)OCC	""	mol9293	CCOP(=S)(S)OCC
8.0	AttenGpKa training set	-1	-2	Cc1ccc(C)c(P(=O)([O-])O)c1	Cc1ccc(C)c(P(=O)([O-])[O-])c1	mol28933	Cc1ccc(C)c(P(=O)(O)O)c1
2.1	AttenGpKa training set	0	-1	Cc1ccc(C)c(P(=O)(O)O)c1	Cc1ccc(C)c(P(=O)([O-])O)c1	mol28933	Cc1ccc(C)c(P(=O)(O)O)c1
2.39	AttenGpKa training set	0	-1	Cc1cccc(C)c1P(=O)(O)O	Cc1cccc(C)c1P(=O)([O-])O	mol28934	Cc1cccc(C)c1P(=O)(O)O
8.62	AttenGpKa training set	-1	-2	Cc1cccc(C)c1P(=O)([O-])O	Cc1cccc(C)c1P(=O)([O-])[O-]	mol28934	Cc1cccc(C)c1P(=O)(O)O
2.04	AttenGpKa training set	0	-1	Cc1ccc(P(=O)(O)O)cc1C	Cc1ccc(P(=O)([O-])O)cc1C	mol28935	Cc1ccc(P(=O)(O)O)cc1C
7.76	AttenGpKa training set	-1	-2	Cc1ccc(P(=O)([O-])O)cc1C	Cc1ccc(P(=O)([O-])[O-])cc1C	mol28935	Cc1ccc(P(=O)(O)O)cc1C
2.17	AttenGpKa training set	0	-1	Cc1ccc(P(=O)(O)O)c(C)c1	Cc1ccc(P(=O)([O-])O)c(C)c1	mol28936	Cc1ccc(P(=O)(O)O)c(C)c1
8.07	AttenGpKa training set	-1	-2	Cc1ccc(P(=O)([O-])O)c(C)c1	Cc1ccc(P(=O)([O-])[O-])c(C)c1	mol28936	Cc1ccc(P(=O)(O)O)c(C)c1
8.07	AttenGpKa training set	-1	-2	Cc1cccc(P(=O)([O-])O)c1C	Cc1cccc(P(=O)([O-])[O-])c1C	mol28937	Cc1cccc(P(=O)(O)O)c1C
2.17	AttenGpKa training set	0	-1	Cc1cccc(P(=O)(O)O)c1C	Cc1cccc(P(=O)([O-])O)c1C	mol28937	Cc1cccc(P(=O)(O)O)c1C
7.73	AttenGpKa training set	-1	-2	Cc1cc(C)cc(P(=O)([O-])O)c1	Cc1cc(C)cc(P(=O)([O-])[O-])c1	mol28938	Cc1cc(C)cc(P(=O)(O)O)c1
2.01	AttenGpKa training set	0	-1	Cc1cc(C)cc(P(=O)(O)O)c1	Cc1cc(C)cc(P(=O)([O-])O)c1	mol28938	Cc1cc(C)cc(P(=O)(O)O)c1
8.09	AttenGpKa training set	-1	-2	CCc1ccccc1P(=O)([O-])O	CCc1ccccc1P(=O)([O-])[O-]	mol28939	CCc1ccccc1P(=O)(O)O
2.11	AttenGpKa training set	0	-1	CCc1ccccc1P(=O)(O)O	CCc1ccccc1P(=O)([O-])O	mol28939	CCc1ccccc1P(=O)(O)O
7.65	AttenGpKa training set	-1	-2	CCc1ccc(P(=O)([O-])O)cc1	CCc1ccc(P(=O)([O-])[O-])cc1	mol28940	CCc1ccc(P(=O)(O)O)cc1
1.99	AttenGpKa training set	0	-1	CCc1ccc(P(=O)(O)O)cc1	CCc1ccc(P(=O)([O-])O)cc1	mol28940	CCc1ccc(P(=O)(O)O)cc1
7.58	AttenGpKa training set	-1	-2	C[NH2+]c1ccc(P(=O)([O-])[O-])cc1,CNc1ccc(P(=O)([O-])O)cc1	CNc1ccc(P(=O)([O-])[O-])cc1	mol28941	CNc1ccc(P(=O)(O)O)cc1
7.3	AttenGpKa training set	-1	-2	C[NH2+]c1cccc(P(=O)([O-])[O-])c1,CNc1cccc(P(=O)([O-])O)c1	CNc1cccc(P(=O)([O-])[O-])c1	mol28942	CNc1cccc(P(=O)(O)O)c1
1.1	AttenGpKa training set	1	0	C[NH2+]c1cccc(P(=O)(O)O)c1,CNc1cccc(P(O)(O)=[OH+])c1	C[NH2+]c1cccc(P(=O)([O-])O)c1,CNc1cccc(P(=O)(O)O)c1	mol28942	CNc1cccc(P(=O)(O)O)c1
4.9	AttenGpKa training set	0	-1	C[NH2+]c1cccc(P(=O)([O-])O)c1,CNc1cccc(P(=O)(O)O)c1	C[NH2+]c1cccc(P(=O)([O-])[O-])c1,CNc1cccc(P(=O)([O-])O)c1	mol28942	CNc1cccc(P(=O)(O)O)c1
2.25	AttenGpKa training set	0	-1	O=P(O)(O)CCBr	O=P(O)(O)[CH-]CBr,O=P([O-])(O)CCBr	mol28943	O=P(O)(O)CCBr
7.3	AttenGpKa training set	-1	-2	O=P(O)(O)[CH-]CBr,O=P([O-])(O)CCBr	O=P([O-])([O-])CCBr,O=P([O-])(O)[CH-]CBr	mol28943	O=P(O)(O)CCBr
6.41	AttenGpKa training set	-1	-2	""	""	mol28944	OP(O)(=S)Cc1ccccc1
7.42	AttenGpKa training set	-1	-2	COc1cccc(P(=O)([O-])O)c1	COc1cccc(P(=O)([O-])[O-])c1	mol28946	COc1cccc(P(=O)(O)O)c1
1.74	AttenGpKa training set	0	-1	COc1cccc(P(=O)(O)O)c1	COc1cccc(P(=O)([O-])O)c1	mol28946	COc1cccc(P(=O)(O)O)c1
2.185	AttenGpKa training set	0	-1	COc1ccccc1P(=O)(O)O	COc1ccccc1P(=O)([O-])O	mol28947	COc1ccccc1P(=O)(O)O
7.99	AttenGpKa training set	-1	-2	COc1ccccc1P(=O)([O-])O	COc1ccccc1P(=O)([O-])[O-]	mol28947	COc1ccccc1P(=O)(O)O
2.026666667	AttenGpKa training set	0	-1	COc1ccc(P(=O)(O)O)cc1	COc1ccc(P(=O)([O-])O)cc1	mol28948	COc1ccc(P(=O)(O)O)cc1
7.353333333	AttenGpKa training set	-1	-2	COc1ccc(P(=O)([O-])O)cc1	COc1ccc(P(=O)([O-])[O-])cc1	mol28948	COc1ccc(P(=O)(O)O)cc1
2.13	AttenGpKa training set	0	-1	O=P(O)(O)Cc1ccccc1O	O=P(O)(O)Cc1ccccc1[O-],O=P([O-])(O)Cc1ccccc1O,O=P(O)(O)[CH-]c1ccccc1O	mol28949	O=P(O)(O)Cc1ccccc1O
6.45	AttenGpKa training set	-1	-2	O=P(O)(O)Cc1ccccc1[O-],O=P([O-])(O)Cc1ccccc1O,O=P(O)(O)[CH-]c1ccccc1O	O=P(O)(O)[CH-]c1ccccc1[O-],O=P([O-])(O)Cc1ccccc1[O-],O=P([O-])([O-])Cc1ccccc1O,O=P([O-])(O)[CH-]c1ccccc1O	mol28949	O=P(O)(O)Cc1ccccc1O
11.17	AttenGpKa training set	-2	-3	O=P(O)(O)[CH-]c1ccccc1[O-],O=P([O-])(O)Cc1ccccc1[O-],O=P([O-])([O-])Cc1ccccc1O,O=P([O-])(O)[CH-]c1ccccc1O	O=P([O-])([O-])Cc1ccccc1[O-],O=P([O-])(O)[CH-]c1ccccc1[O-],O=P([O-])([O-])[CH-]c1ccccc1O	mol28949	O=P(O)(O)Cc1ccccc1O
1.89	AttenGpKa training set	0	-1	O=P(O)(O)Cc1ccc(O)cc1	O=P(O)(O)[CH-]c1ccc(O)cc1,O=P([O-])(O)Cc1ccc(O)cc1,O=P(O)(O)Cc1ccc([O-])cc1	mol28950	O=P(O)(O)Cc1ccc(O)cc1
7.2	AttenGpKa training set	-1	-2	O=P(O)(O)[CH-]c1ccc(O)cc1,O=P([O-])(O)Cc1ccc(O)cc1,O=P(O)(O)Cc1ccc([O-])cc1	O=P([O-])(O)Cc1ccc([O-])cc1,O=P([O-])([O-])Cc1ccc(O)cc1,O=P([O-])(O)[CH-]c1ccc(O)cc1,O=P(O)(O)[CH-]c1ccc([O-])cc1	mol28950	O=P(O)(O)Cc1ccc(O)cc1
9.3	AttenGpKa training set	-2	-3	O=P([O-])(O)Cc1ccc([O-])cc1,O=P([O-])([O-])Cc1ccc(O)cc1,O=P([O-])(O)[CH-]c1ccc(O)cc1,O=P(O)(O)[CH-]c1ccc([O-])cc1	O=P([O-])(O)[CH-]c1ccc([O-])cc1,O=P([O-])([O-])[CH-]c1ccc(O)cc1,O=P([O-])([O-])Cc1ccc([O-])cc1	mol28950	O=P(O)(O)Cc1ccc(O)cc1
7.54	AttenGpKa training set	-1	-2	NNc1ccc(P(=O)([O-])O)cc1,[NH3+]Nc1ccc(P(=O)([O-])[O-])cc1,N[NH2+]c1ccc(P(=O)([O-])[O-])cc1	NNc1ccc(P(=O)([O-])[O-])cc1	mol28951	NNc1ccc(P(=O)(O)O)cc1
6.6	AttenGpKa training set	-1	-2	O=P(O)(O)[C-](F)c1ccccc1,O=P([O-])(O)[C@H](F)c1ccccc1	O=P([O-])(O)[C-](F)c1ccccc1,O=P([O-])([O-])[C@H](F)c1ccccc1	mol28953	O=P(O)(O)C(F)c1ccccc1
1.595	AttenGpKa training set	0	-1	O=P(O)(O)c1ccccc1Cl	O=P([O-])(O)c1ccccc1Cl	mol28954	O=P(O)(O)c1ccccc1Cl
7.185	AttenGpKa training set	-1	-2	O=P([O-])(O)c1ccccc1Cl	O=P([O-])([O-])c1ccccc1Cl	mol28954	O=P(O)(O)c1ccccc1Cl
6.875	AttenGpKa training set	-1	-2	O=P([O-])(O)c1cccc(Cl)c1	O=P([O-])([O-])c1cccc(Cl)c1	mol28955	O=P(O)(O)c1cccc(Cl)c1
1.54	AttenGpKa training set	0	-1	O=P(O)(O)c1cccc(Cl)c1	O=P([O-])(O)c1cccc(Cl)c1	mol28955	O=P(O)(O)c1cccc(Cl)c1
1.62	AttenGpKa training set	0	-1	O=P(O)(O)c1ccc(Cl)cc1	O=P([O-])(O)c1ccc(Cl)cc1	mol28956	O=P(O)(O)c1ccc(Cl)cc1
6.99	AttenGpKa training set	-1	-2	O=P([O-])(O)c1ccc(Cl)cc1	O=P([O-])([O-])c1ccc(Cl)cc1	mol28956	O=P(O)(O)c1ccc(Cl)cc1
2.29	AttenGpKa training set	0	-1	CC[P@@](=O)(O)OC1CCCCC1	CC[P@@](=O)([O-])OC1CCCCC1,C[CH-][P@@](=O)(O)OC1CCCCC1	mol28957	CCP(=O)(O)OC1CCCCC1
1.63	AttenGpKa training set	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
4.81	AttenGpKa training set	-1	-2	O=P([O-])(O)C(Cl)(Cl)Cl	O=P([O-])([O-])C(Cl)(Cl)Cl	mol8924	O=P(O)(O)C(Cl)(Cl)Cl
1.11	AttenGpKa training set	1	0	C[N+](C)(C)CCOCP(=O)(O)O	C[N+](C)(C)CCOCP(=O)([O-])O,C[N+](C)(C)CCO[CH-]P(=O)(O)O	mol28958	C[N+](C)(C)CCOCP(=O)(O)O
6.57	AttenGpKa training set	0	-1	C[N+](C)(C)CCO[CH-]P(=O)(O)O,C[N+](C)(C)CCOC[P@@](=O)([O-])O	C[N+](C)(C)CCOCP(=O)([O-])[O-],C[N+](C)(C)CCO[CH-][P@@](=O)([O-])O	mol28959	C[N+](C)(C)CCOCP(=O)([O-])O
5.9	AttenGpKa training set	-1	-2	C[C@H](OP(=O)([O-])[O-])[C@H]([NH3+])C(=O)O,C[C@H](OP(=O)(O)O)[C@H](N)C(=O)[O-],C[C@H](OP(=O)([O-])O)[C@H](N)C(=O)O,C[C@H](OP(=O)([O-])O)[C@H]([NH3+])C(=O)[O-]	C[C@H](OP(=O)([O-])[O-])[C@H](N)C(=O)O,C[C@H](OP(=O)([O-])[O-])[C@H]([NH3+])C(=O)[O-],C[C@H](OP(=O)([O-])O)[C@H](N)C(=O)[O-]	mol28960	CC(OP(=O)(O)O)[C@H](N)C(=O)O
2.9	AttenGpKa training set	1	0	CN(Cc1ccccc1)[P@](C)(O)=[OH+]	CN(Cc1ccccc1)[P@@](C)(=O)O	mol28961	CN(Cc1ccccc1)P(C)(=O)O
8.18	AttenGpKa training set	-1	-2	CC(C)c1ccccc1P(=O)([O-])O	CC(C)c1ccccc1P(=O)([O-])[O-]	mol28962	CC(C)c1ccccc1P(=O)(O)O
2.13	AttenGpKa training set	0	-1	CC(C)c1ccccc1P(=O)(O)O	CC(C)c1ccccc1P(=O)([O-])O	mol28962	CC(C)c1ccccc1P(=O)(O)O
8.82	AttenGpKa training set	-1	-2	Cc1cc(C)c(P(=O)([O-])O)c(C)c1	Cc1cc(C)c(P(=O)([O-])[O-])c(C)c1	mol28963	Cc1cc(C)c(P(=O)(O)O)c(C)c1
2.53	AttenGpKa training set	0	-1	Cc1cc(C)c(P(=O)(O)O)c(C)c1	Cc1cc(C)c(P(=O)([O-])O)c(C)c1	mol28963	Cc1cc(C)c(P(=O)(O)O)c(C)c1
2.86	AttenGpKa training set	0	-1	C[P@@](=O)(S)NCc1ccccc1	[CH2-][P@@](=O)(S)NCc1ccccc1,C[P@@](=O)(S)[N-]Cc1ccccc1	mol28964	CP(=O)(S)NCc1ccccc1
1.1	AttenGpKa training set	1	0	CC[NH2+]c1cccc(P(=O)(O)O)c1,CCNc1cccc(P(O)(O)=[OH+])c1	CC[NH2+]c1cccc(P(=O)([O-])O)c1,CCNc1cccc(P(=O)(O)O)c1	mol28965	CCNc1cccc(P(=O)(O)O)c1
4.71	AttenGpKa training set	0	-1	CC[NH2+]c1cccc(P(=O)([O-])O)c1,CCNc1cccc(P(=O)(O)O)c1	CC[NH2+]c1cccc(P(=O)([O-])[O-])c1,CCNc1cccc(P(=O)([O-])O)c1	mol28965	CCNc1cccc(P(=O)(O)O)c1
7.24	AttenGpKa training set	-1	-2	CC[NH2+]c1cccc(P(=O)([O-])[O-])c1,CCNc1cccc(P(=O)([O-])O)c1	CCNc1cccc(P(=O)([O-])[O-])c1	mol28965	CCNc1cccc(P(=O)(O)O)c1
7.35	AttenGpKa training set	-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
1.71	AttenGpKa training set	0	-1	O=C(O)c1ccccc1P(=O)(O)O	O=C(O)c1ccccc1P(=O)([O-])O,O=C([O-])c1ccccc1P(=O)(O)O	mol28966	O=C(O)c1ccccc1P(=O)(O)O
3.78	AttenGpKa training set	-1	-2	O=C(O)c1ccccc1P(=O)([O-])O,O=C([O-])c1ccccc1P(=O)(O)O	O=C(O)c1ccccc1P(=O)([O-])[O-],O=C([O-])c1ccccc1P(=O)([O-])O	mol28966	O=C(O)c1ccccc1P(=O)(O)O
9.17	AttenGpKa training set	-2	-3	O=C(O)c1ccccc1P(=O)([O-])[O-],O=C([O-])c1ccccc1P(=O)([O-])O	O=C([O-])c1ccccc1P(=O)([O-])[O-]	mol28966	O=C(O)c1ccccc1P(=O)(O)O
7.15	AttenGpKa training set	-1	-2	O=P([O-])(O)c1ccc2c(c1)OCO2	O=P([O-])([O-])c1ccc2c(c1)OCO2	mol28967	O=P(O)(O)c1ccc2c(c1)OCO2
1.55	AttenGpKa training set	0	-1	O=C(O)c1cccc(P(=O)(O)O)c1	O=C(O)c1cccc(P(=O)([O-])O)c1,O=C([O-])c1cccc(P(=O)(O)O)c1	mol28968	O=C(O)c1cccc(P(=O)(O)O)c1
4.2	AttenGpKa training set	-1	-2	O=C(O)c1cccc(P(=O)([O-])O)c1,O=C([O-])c1cccc(P(=O)(O)O)c1	O=C([O-])c1cccc(P(=O)([O-])O)c1,O=C(O)c1cccc(P(=O)([O-])[O-])c1	mol28968	O=C(O)c1cccc(P(=O)(O)O)c1
7.405	AttenGpKa training set	-2	-3	O=C([O-])c1cccc(P(=O)([O-])O)c1,O=C(O)c1cccc(P(=O)([O-])[O-])c1	O=C([O-])c1cccc(P(=O)([O-])[O-])c1	mol28968	O=C(O)c1cccc(P(=O)(O)O)c1
7.27	AttenGpKa training set	-2	-3	O=C([O-])c1ccc(P(=O)([O-])O)cc1,O=C(O)c1ccc(P(=O)([O-])[O-])cc1	O=C([O-])c1ccc(P(=O)([O-])[O-])cc1	mol28969	O=C(O)c1ccc(P(=O)(O)O)cc1
4.11	AttenGpKa training set	-1	-2	O=C([O-])c1ccc(P(=O)(O)O)cc1,O=C(O)c1ccc(P(=O)([O-])O)cc1	O=C([O-])c1ccc(P(=O)([O-])O)cc1,O=C(O)c1ccc(P(=O)([O-])[O-])cc1	mol28969	O=C(O)c1ccc(P(=O)(O)O)cc1
1.505	AttenGpKa training set	0	-1	O=C(O)c1ccc(P(=O)(O)O)cc1	O=C([O-])c1ccc(P(=O)(O)O)cc1,O=C(O)c1ccc(P(=O)([O-])O)cc1	mol28969	O=C(O)c1ccc(P(=O)(O)O)cc1
8.42	AttenGpKa training set	-1	-2	CCOc1ccccc1P(=O)([O-])O	CCOc1ccccc1P(=O)([O-])[O-]	mol28970	CCOc1ccccc1P(=O)(O)O
2.32	AttenGpKa training set	0	-1	CCOc1ccccc1P(=O)(O)O	CCOc1ccccc1P(=O)([O-])O	mol28970	CCOc1ccccc1P(=O)(O)O
6.45	AttenGpKa training set	-1	-2	CCc1ccc(OP(=O)([O-])O)cc1	CCc1ccc(OP(=O)([O-])[O-])cc1	mol28971	CCc1ccc(OP(=O)(O)O)cc1
7.465	AttenGpKa training set	-1	-2	CCOc1ccc(P(=O)([O-])O)cc1	CCOc1ccc(P(=O)([O-])[O-])cc1	mol28972	CCOc1ccc(P(=O)(O)O)cc1
2.03	AttenGpKa training set	0	-1	CCOc1ccc(P(=O)(O)O)cc1	CCOc1ccc(P(=O)([O-])O)cc1	mol28972	CCOc1ccc(P(=O)(O)O)cc1
6.48	AttenGpKa training set	-1	-2	O=[N+]([O-])c1cccc(P(=O)([O-])O)c1	O=[N+]([O-])c1cccc(P(=O)([O-])[O-])c1	mol28973	O=[N+]([O-])c1cccc(P(=O)(O)O)c1
1.25	AttenGpKa training set	0	-1	O=[N+]([O-])c1cccc(P(=O)(O)O)c1	O=[N+]([O-])c1cccc(P(=O)([O-])O)c1	mol28973	O=[N+]([O-])c1cccc(P(=O)(O)O)c1
1.215	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(P(=O)(O)O)cc1	O=[N+]([O-])c1ccc(P(=O)([O-])O)cc1	mol28974	O=[N+]([O-])c1ccc(P(=O)(O)O)cc1
6.45	AttenGpKa training set	-1	-2	O=[N+]([O-])c1ccc(P(=O)([O-])O)cc1	O=[N+]([O-])c1ccc(P(=O)([O-])[O-])cc1	mol28974	O=[N+]([O-])c1ccc(P(=O)(O)O)cc1
1.365	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccccc1P(=O)(O)O	O=[N+]([O-])c1ccccc1P(=O)([O-])O	mol28975	O=[N+]([O-])c1ccccc1P(=O)(O)O
6.895	AttenGpKa training set	-1	-2	O=[N+]([O-])c1ccccc1P(=O)([O-])O	O=[N+]([O-])c1ccccc1P(=O)([O-])[O-]	mol28975	O=[N+]([O-])c1ccccc1P(=O)(O)O
8.22	AttenGpKa training set	-1	-2	COc1cc(N)ccc1P(=O)([O-])O,COc1cc([NH3+])ccc1P(=O)([O-])[O-]	COc1cc(N)ccc1P(=O)([O-])[O-]	mol28976	COc1cc(N)ccc1P(=O)(O)O
2.0	AttenGpKa training set	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
2.625	AttenGpKa training set	-1	-2	O=P([O-])(O)CCCP(=O)(O)O	O=P([O-])(O)CCCP(=O)([O-])O,O=P([O-])([O-])CCCP(=O)(O)O	mol9087	O=P(O)(O)CCCP(=O)(O)O
7.17	AttenGpKa training set	-2	-3	O=P([O-])(O)CCCP(=O)([O-])O,O=P([O-])([O-])CCCP(=O)(O)O	O=P([O-])([O-])CCCP(=O)([O-])O	mol9087	O=P(O)(O)CCCP(=O)(O)O
8.81	AttenGpKa training set	-3	-4	O=P([O-])([O-])CCCP(=O)([O-])O	O=P([O-])([O-])CCCP(=O)([O-])[O-]	mol9087	O=P(O)(O)CCCP(=O)(O)O
7.33	AttenGpKa training set	-1	-2	[NH3+]c1ccc(P(=O)([O-])[O-])c(Cl)c1,Nc1ccc(P(=O)([O-])O)c(Cl)c1	Nc1ccc(P(=O)([O-])[O-])c(Cl)c1	mol28977	Nc1ccc(P(=O)(O)O)c(Cl)c1
0.7	AttenGpKa training set	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	AttenGpKa training set	-1	-2	O=P([O-])(O)Oc1ccc(Cl)cc1	O=P([O-])([O-])Oc1ccc(Cl)cc1	mol9898	O=P(O)(O)Oc1ccc(Cl)cc1
5.7	AttenGpKa training set	-1	-2	O=P([O-])(O)C(F)(F)c1ccccc1	O=P([O-])([O-])C(F)(F)c1ccccc1	mol28978	O=P(O)(O)C(F)(F)c1ccccc1
7.64	AttenGpKa training set	-1	-2	O=P([O-])(O)c1cccc2ccccc12	O=P([O-])([O-])c1cccc2ccccc12	mol28979	O=P(O)(O)c1cccc2ccccc12
7.42	AttenGpKa training set	-1	-2	O=P([O-])(O)c1ccc2ccccc2c1	O=P([O-])([O-])c1ccc2ccccc2c1	mol28980	O=P(O)(O)c1ccc2ccccc2c1
1.63	AttenGpKa training set	0	-1	CCCCOP(=O)(O)OCCCC	CCCCOP(=O)([O-])OCCCC	mol10725	CCCCOP(=O)(O)OCCCC
2.7	AttenGpKa training set	0	-1	CN(CC(=O)O)C(=[NH2+])NP(=O)([O-])O,CN(CC(=O)O)C(=N)NP(=O)(O)O,CN(CC(=O)[O-])C(=[NH2+])NP(=O)(O)O	CN(CC(=O)O)C(=N)[N-]P(=O)(O)O,CN(CC(=O)[O-])C(=[NH2+])NP(=O)([O-])O,CN(CC(=O)O)C(=N)NP(=O)([O-])O,CN(CC(=O)O)C(=[NH2+])NP(=O)([O-])[O-],CN(CC(=O)O)C(=[N-])NP(=O)(O)O,CN(CC(=O)[O-])C(=N)NP(=O)(O)O	mol5538	CN(CC(=O)O)C(=N)NP(=O)(O)O
4.5	AttenGpKa training set	0	-1	CN(CC(=O)O)C(=[NH2+])NP(=O)([O-])O,CN(CC(=O)O)C(=N)NP(=O)(O)O,CN(CC(=O)[O-])C(=[NH2+])NP(=O)(O)O	CN(CC(=O)O)C(=N)[N-]P(=O)(O)O,CN(CC(=O)[O-])C(=[NH2+])NP(=O)([O-])O,CN(CC(=O)O)C(=N)NP(=O)([O-])O,CN(CC(=O)O)C(=[NH2+])NP(=O)([O-])[O-],CN(CC(=O)O)C(=[N-])NP(=O)(O)O,CN(CC(=O)[O-])C(=N)NP(=O)(O)O	mol5538	CN(CC(=O)O)C(=N)NP(=O)(O)O
1.5	AttenGpKa training set	1	0	OP(O)(=[OH+])Cc1nc2ccccc2[nH]1,O=P(O)(O)Cc1[nH]c2ccccc2[nH+]1	O=P(O)(O)Cc1nc2ccccc2[nH]1,O=P([O-])(O)Cc1[nH]c2ccccc2[nH+]1	mol28981	O=P(O)(O)Cc1nc2ccccc2[nH]1
5.37	AttenGpKa training set	0	-1	O=P(O)(O)Cc1nc2ccccc2[nH]1,O=P([O-])(O)Cc1[nH]c2ccccc2[nH+]1	O=P(O)(O)[CH-]c1nc2ccccc2[nH]1,O=P([O-])([O-])Cc1[nH]c2ccccc2[nH+]1,O=P([O-])(O)Cc1nc2ccccc2[nH]1,O=P(O)(O)Cc1nc2ccccc2[n-]1	mol28981	O=P(O)(O)Cc1nc2ccccc2[nH]1
7.41	AttenGpKa training set	-1	-2	O=P(O)(O)[CH-]c1nc2ccccc2[nH]1,O=P([O-])([O-])Cc1[nH]c2ccccc2[nH+]1,O=P([O-])(O)Cc1nc2ccccc2[nH]1,O=P(O)(O)Cc1nc2ccccc2[n-]1	O=P(O)(O)[CH-]c1nc2ccccc2[n-]1,O=P([O-])([O-])Cc1nc2ccccc2[nH]1,O=P([O-])(O)[CH-]c1nc2ccccc2[nH]1,O=P([O-])(O)Cc1nc2ccccc2[n-]1	mol28981	O=P(O)(O)Cc1nc2ccccc2[nH]1
14.65	AttenGpKa training set	-2	-3	O=P(O)(O)[CH-]c1nc2ccccc2[n-]1,O=P([O-])([O-])Cc1nc2ccccc2[nH]1,O=P([O-])(O)[CH-]c1nc2ccccc2[nH]1,O=P([O-])(O)Cc1nc2ccccc2[n-]1	O=P([O-])(O)[CH-]c1nc2ccccc2[n-]1,O=P([O-])([O-])Cc1nc2ccccc2[n-]1,O=P([O-])([O-])[CH-]c1nc2ccccc2[nH]1	mol28981	O=P(O)(O)Cc1nc2ccccc2[nH]1
0.0	AttenGpKa training set	0	-1	CC(C)OP(=S)(S)OC(C)C	""	mol9929	CC(C)OP(=S)(S)OC(C)C
7.1	AttenGpKa training set	-1	-2	CC(=O)[N-]c1ccc(P(=O)(O)O)cc1,CC(=O)Nc1ccc(P(=O)([O-])O)cc1	CC(=O)Nc1ccc(P(=O)([O-])[O-])cc1,CC(=O)[N-]c1ccc(P(=O)([O-])O)cc1	mol28982	CC(=O)Nc1ccc(P(=O)(O)O)cc1
2.83	AttenGpKa training set	1	0	CN(Cc1ccccc1)[P@](C)(=[OH+])S	CN(Cc1ccccc1)[P@](C)(=O)S	mol28983	CN(Cc1ccccc1)P(C)(=O)S
2.3	AttenGpKa training set	0	-1	COc1ccc(CN[P@](C)(=O)O)cc1	COc1ccc(C[N-][P@](C)(=O)O)cc1,COc1ccc(CN[P@](C)(=O)[O-])cc1,[CH2-][P@@](=O)(O)NCc1ccc(OC)cc1	mol28984	COc1ccc(CNP(C)(=O)O)cc1
2.1	AttenGpKa training set	1	0	O=P(O)(O)CCC[NH2+]c1ccccc1	O=P(O)(O)CCCNc1ccccc1,O=P([O-])(O)CCC[NH2+]c1ccccc1	mol5444	O=P(O)(O)CCCNc1ccccc1
7.17	AttenGpKa training set	-1	-2	O=P([O-])([O-])CCC[NH2+]c1ccccc1,O=P([O-])(O)CCCNc1ccccc1	O=P([O-])([O-])CCCNc1ccccc1	mol5444	O=P(O)(O)CCCNc1ccccc1
9.5	AttenGpKa training set	-1	-2	NCCOc1ccc(P(=O)([O-])O)cc1,[NH3+]CCOc1ccc(P(=O)([O-])[O-])cc1	NCCOc1ccc(P(=O)([O-])[O-])cc1	mol28985	NCCOc1ccc(P(=O)(O)O)cc1
4.05	AttenGpKa training set	-1	-2	O=C([O-])c1ccc(OP(=O)(O)O)cc1,O=C(O)c1ccc(OP(=O)([O-])O)cc1	O=C(O)c1ccc(OP(=O)([O-])[O-])cc1,O=C([O-])c1ccc(OP(=O)([O-])O)cc1	mol10172	O=C(O)c1ccc(OP(=O)(O)O)cc1
6.15	AttenGpKa training set	-2	-3	O=C(O)c1ccc(OP(=O)([O-])[O-])cc1,O=C([O-])c1ccc(OP(=O)([O-])O)cc1	O=C([O-])c1ccc(OP(=O)([O-])[O-])cc1	mol10172	O=C(O)c1ccc(OP(=O)(O)O)cc1
1.01	AttenGpKa training set	0	-1	O=C(O)c1ccc(OP(=O)(O)O)cc1	O=C([O-])c1ccc(OP(=O)(O)O)cc1,O=C(O)c1ccc(OP(=O)([O-])O)cc1	mol10172	O=C(O)c1ccc(OP(=O)(O)O)cc1
6.11	AttenGpKa training set	-2	-3	O=C(O)c1ccccc1OP(=O)([O-])[O-],O=C([O-])c1ccccc1OP(=O)([O-])O	O=C([O-])c1ccccc1OP(=O)([O-])[O-]	mol10170	O=C(O)c1ccccc1OP(=O)(O)O
3.605	AttenGpKa training set	-1	-2	O=C(O)c1ccccc1OP(=O)([O-])O,O=C([O-])c1ccccc1OP(=O)(O)O	O=C(O)c1ccccc1OP(=O)([O-])[O-],O=C([O-])c1ccccc1OP(=O)([O-])O	mol10170	O=C(O)c1ccccc1OP(=O)(O)O
0.95	AttenGpKa training set	0	-1	O=C(O)c1ccccc1OP(=O)(O)O	O=C(O)c1ccccc1OP(=O)([O-])O,O=C([O-])c1ccccc1OP(=O)(O)O	mol10170	O=C(O)c1ccccc1OP(=O)(O)O
0.85	AttenGpKa training set	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	AttenGpKa training set	-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	AttenGpKa training set	-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
2.0	AttenGpKa training set	0	-1	O=P(O)(O)CCCCP(=O)(O)O	O=P([O-])(O)CCCCP(=O)(O)O	mol9256	O=P(O)(O)CCCCP(=O)(O)O
2.75	AttenGpKa training set	0	-1	O=P(O)(O)CCCCP(=O)(O)O	O=P([O-])(O)CCCCP(=O)(O)O	mol9256	O=P(O)(O)CCCCP(=O)(O)O
7.54	AttenGpKa training set	-2	-3	O=P([O-])(O)CCCCP(=O)([O-])O,O=P([O-])([O-])CCCCP(=O)(O)O	O=P([O-])([O-])CCCCP(=O)([O-])O	mol9256	O=P(O)(O)CCCCP(=O)(O)O
8.38	AttenGpKa training set	-2	-3	O=P([O-])(O)CCCCP(=O)([O-])O,O=P([O-])([O-])CCCCP(=O)(O)O	O=P([O-])([O-])CCCCP(=O)([O-])O	mol9256	O=P(O)(O)CCCCP(=O)(O)O
1.22	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(P(=O)(O)O)c(O)c1	O=[N+]([O-])c1ccc(P(=O)([O-])O)c(O)c1,O=[N+]([O-])c1ccc(P(=O)(O)O)c([O-])c1	mol28987	O=[N+]([O-])c1ccc(P(=O)(O)O)c(O)c1
5.39	AttenGpKa training set	-1	-2	O=[N+]([O-])c1ccc(P(=O)([O-])O)c(O)c1,O=[N+]([O-])c1ccc(P(=O)(O)O)c([O-])c1	O=[N+]([O-])c1ccc(P(=O)([O-])[O-])c(O)c1,O=[N+]([O-])c1ccc(P(=O)([O-])O)c([O-])c1	mol28987	O=[N+]([O-])c1ccc(P(=O)(O)O)c(O)c1
1.3	AttenGpKa training set	0	-1	O=P(O)(O)CI	O=P([O-])(O)CI,O=P(O)(O)[CH-]I	mol28988	O=P(O)(O)CI
6.72	AttenGpKa training set	-1	-2	O=P([O-])(O)CI,O=P(O)(O)[CH-]I	O=P([O-])([O-])CI,O=P([O-])(O)[CH-]I	mol28988	O=P(O)(O)CI
2.25	AttenGpKa training set	0	-1	COc1ccc(P(=O)(O)O)cc1Cl	COc1ccc(P(=O)([O-])O)cc1Cl	mol28989	COc1ccc(P(=O)(O)O)cc1Cl
6.7	AttenGpKa training set	-1	-2	COc1ccc(P(=O)([O-])O)cc1Cl	COc1ccc(P(=O)([O-])[O-])cc1Cl	mol28989	COc1ccc(P(=O)(O)O)cc1Cl
1.125	AttenGpKa training set	0	-1	O=P(O)(O)Oc1cccc2ccccc12	O=P([O-])(O)Oc1cccc2ccccc12	mol11338	O=P(O)(O)Oc1cccc2ccccc12
5.84	AttenGpKa training set	-1	-2	O=P([O-])(O)Oc1cccc2ccccc12	O=P([O-])([O-])Oc1cccc2ccccc12	mol11338	O=P(O)(O)Oc1cccc2ccccc12
7.5	AttenGpKa training set	-2	-3	CCCCCC[C@@H](C(=O)O)P(=O)([O-])[O-],CCCCCC[C@@H](C(=O)[O-])P(=O)([O-])O,CCCCCC[C-](C(=O)O)P(=O)([O-])O,CCCCCC[C-](C(=O)[O-])P(=O)(O)O	CCCCCC[C-](C(=O)O)P(=O)([O-])[O-],CCCCCC[C@@H](C(=O)[O-])P(=O)([O-])[O-],CCCCCC[C-](C(=O)[O-])P(=O)([O-])O	mol28991	CCCCCCC(C(=O)O)P(=O)(O)O
1.0	AttenGpKa training set	0	-1	CCCCCC[C@@H](C(=O)O)P(=O)(O)O	CCCCCC[C@@H](C(=O)O)P(=O)([O-])O,CCCCCC[C@@H](C(=O)[O-])P(=O)(O)O,CCCCCC[C-](C(=O)O)P(=O)(O)O	mol28991	CCCCCCC(C(=O)O)P(=O)(O)O
6.63	AttenGpKa training set	-1	-2	O=P([O-])(O)c1cc(Cl)ccc1Cl	O=P([O-])([O-])c1cc(Cl)ccc1Cl	mol28993	O=P(O)(O)c1cc(Cl)ccc1Cl
5.57	AttenGpKa training set	-2	-3	O=C([O-])CN(CC(=O)O)CP(=O)([O-])O,O=C(O)CN(CC(=O)O)CP(=O)([O-])[O-],O=C([O-])C[NH+](CC(=O)[O-])CP(=O)([O-])O,O=C([O-])C[NH+](CC(=O)O)CP(=O)([O-])[O-],O=C([O-])CN(CC(=O)[O-])CP(=O)(O)O	O=C([O-])C[NH+](CC(=O)[O-])CP(=O)([O-])[O-],O=C([O-])CN(CC(=O)[O-])CP(=O)([O-])O,O=C([O-])CN(CC(=O)O)CP(=O)([O-])[O-]	mol9509	O=C(O)CN(CC(=O)O)CP(=O)(O)O
2.125	AttenGpKa training set	-1	-2	O=C([O-])CN(CC(=O)O)CP(=O)(O)O,O=C([O-])C[NH+](CC(=O)[O-])CP(=O)(O)O,O=C(O)C[NH+](CC(=O)O)CP(=O)([O-])[O-],O=C(O)CN(CC(=O)O)CP(=O)([O-])O,O=C([O-])C[NH+](CC(=O)O)CP(=O)([O-])O	O=C([O-])CN(CC(=O)O)CP(=O)([O-])O,O=C(O)CN(CC(=O)O)CP(=O)([O-])[O-],O=C([O-])C[NH+](CC(=O)[O-])CP(=O)([O-])O,O=C([O-])C[NH+](CC(=O)O)CP(=O)([O-])[O-],O=C([O-])CN(CC(=O)[O-])CP(=O)(O)O	mol9509	O=C(O)CN(CC(=O)O)CP(=O)(O)O
10.76	AttenGpKa training set	-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
7.33	AttenGpKa training set	-1	-2	CCCC[NH2+]c1cccc(P(=O)([O-])[O-])c1,CCCCNc1cccc(P(=O)([O-])O)c1	CCCCNc1cccc(P(=O)([O-])[O-])c1	mol28994	CCCCNc1cccc(P(=O)(O)O)c1
3.13	AttenGpKa training set	0	-1	COc1ccc(CN[P@](C)(=O)S)cc1	COc1ccc(C[N-][P@](C)(=O)S)cc1,[CH2-][P@@](=O)(S)NCc1ccc(OC)cc1	mol28995	COc1ccc(CNP(C)(=O)S)cc1
1.53	AttenGpKa training set	0	-1	COc1cc([N+](=O)[O-])ccc1P(=O)(O)O	COc1cc([N+](=O)[O-])ccc1P(=O)([O-])O	mol28996	COc1cc([N+](=O)[O-])ccc1P(=O)(O)O
6.96	AttenGpKa training set	-1	-2	COc1cc([N+](=O)[O-])ccc1P(=O)([O-])O	COc1cc([N+](=O)[O-])ccc1P(=O)([O-])[O-]	mol28996	COc1cc([N+](=O)[O-])ccc1P(=O)(O)O
1.94	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(O)c(CP(=O)(O)O)c1	O=[N+]([O-])c1ccc(O)c(CP(=O)([O-])O)c1,O=[N+]([O-])c1ccc(O)c([CH-]P(=O)(O)O)c1,O=[N+]([O-])c1ccc([O-])c(CP(=O)(O)O)c1	mol28997	O=[N+]([O-])c1ccc(O)c(CP(=O)(O)O)c1
6.03	AttenGpKa training set	-1	-2	O=[N+]([O-])c1ccc(O)c(CP(=O)([O-])O)c1,O=[N+]([O-])c1ccc(O)c([CH-]P(=O)(O)O)c1,O=[N+]([O-])c1ccc([O-])c(CP(=O)(O)O)c1	O=[N+]([O-])c1ccc([O-])c(CP(=O)([O-])O)c1,O=[N+]([O-])c1ccc([O-])c([CH-]P(=O)(O)O)c1,O=[N+]([O-])c1ccc(O)c([CH-]P(=O)([O-])O)c1,O=[N+]([O-])c1ccc(O)c(CP(=O)([O-])[O-])c1	mol28997	O=[N+]([O-])c1ccc(O)c(CP(=O)(O)O)c1
9.1	AttenGpKa training set	-2	-3	O=[N+]([O-])c1ccc([O-])c(CP(=O)([O-])O)c1,O=[N+]([O-])c1ccc([O-])c([CH-]P(=O)(O)O)c1,O=[N+]([O-])c1ccc(O)c([CH-]P(=O)([O-])O)c1,O=[N+]([O-])c1ccc(O)c(CP(=O)([O-])[O-])c1	O=[N+]([O-])c1ccc([O-])c(CP(=O)([O-])[O-])c1,O=[N+]([O-])c1ccc([O-])c([CH-]P(=O)([O-])O)c1,O=[N+]([O-])c1ccc(O)c([CH-]P(=O)([O-])[O-])c1	mol28997	O=[N+]([O-])c1ccc(O)c(CP(=O)(O)O)c1
7.21	AttenGpKa training set	-1	-2	O=P([O-])(O)c1ccc(-c2ccccc2)cc1	O=P([O-])([O-])c1ccc(-c2ccccc2)cc1	mol28998	O=P(O)(O)c1ccc(-c2ccccc2)cc1
8.13	AttenGpKa training set	-1	-2	O=P([O-])(O)c1ccccc1-c1ccccc1	O=P([O-])([O-])c1ccccc1-c1ccccc1	mol28999	O=P(O)(O)c1ccccc1-c1ccccc1
1.14	AttenGpKa training set	1	0	Nc1[nH+]c([NH3+])cc[n+]1CCOP(=O)([O-])[O-],[NH3+]c1cc[n+](CCOP(=O)([O-])[O-])c([NH3+])n1,Nc1cc[n+](CCOP(=O)(O)O)c(N)n1,Nc1cc[n+](CCOP(=O)([O-])O)c([NH3+])n1,Nc1cc[n+](CCOP(=O)([O-])[O-])c([NH3+])[nH+]1,Nc1cc[n+](CCOP(=O)([O-])O)c(N)[nH+]1,Nc1nc([NH3+])cc[n+]1CCOP(=O)([O-])O	[NH-]c1nc(N)cc[n+]1CCOP(=O)(O)O,Nc1cc[n+](CCOP(=O)([O-])[O-])c([NH3+])n1,Nc1cc[n+]([CH-]COP(=O)(O)O)c(N)n1,Nc1cc[n+](CCOP(=O)([O-])[O-])c(N)[nH+]1,Nc1cc[n+](CCOP(=O)([O-])O)c(N)n1,[NH-]c1cc[n+](CCOP(=O)(O)O)c(N)n1,Nc1nc([NH3+])cc[n+]1CCOP(=O)([O-])[O-]	mol29000	Nc1cc[n+](CCOP(=O)(O)O)c(N)n1
6.62	AttenGpKa training set	0	-1	[NH-]c1nc(N)cc[n+]1CCOP(=O)(O)O,Nc1cc[n+](CCOP(=O)([O-])[O-])c([NH3+])n1,Nc1cc[n+]([CH-]COP(=O)(O)O)c(N)n1,Nc1cc[n+](CCOP(=O)([O-])[O-])c(N)[nH+]1,[NH-]c1cc[n+](CCOP(=O)(O)O)c(N)n1,Nc1nc([NH3+])cc[n+]1CCOP(=O)([O-])[O-],Nc1cc[n+](CCO[P@@](=O)([O-])O)c(N)n1	[NH-]c1cc[n+](CCOP(=O)(O)O)c([NH-])n1,[NH-]c1cc[n+](CCO[P@@](=O)([O-])O)c(N)n1,[NH-]c1nc(N)cc[n+]1CCO[P@@](=O)([O-])O,Nc1cc[n+]([CH-]CO[P@@](=O)([O-])O)c(N)n1,Nc1cc[n+](CCOP(=O)([O-])[O-])c(N)n1,[NH-]c1nc(N)cc[n+]1[CH-]COP(=O)(O)O,[NH-]c1cc[n+]([CH-]COP(=O)(O)O)c(N)n1	mol29001	Nc1cc[n+](CCOP(=O)([O-])O)c(N)n1
7.185	AttenGpKa training set	-1	-2	O=P([O-])(O)c1ccccc1Br	O=P([O-])([O-])c1ccccc1Br	mol29002	O=P(O)(O)c1ccccc1Br
1.585	AttenGpKa training set	0	-1	O=P(O)(O)c1ccccc1Br	O=P([O-])(O)c1ccccc1Br	mol29002	O=P(O)(O)c1ccccc1Br
7.005	AttenGpKa training set	-1	-2	O=P([O-])(O)c1ccc(Br)cc1	O=P([O-])([O-])c1ccc(Br)cc1	mol29003	O=P(O)(O)c1ccc(Br)cc1
1.59	AttenGpKa training set	0	-1	O=P(O)(O)c1ccc(Br)cc1	O=P([O-])(O)c1ccc(Br)cc1	mol29003	O=P(O)(O)c1ccc(Br)cc1
6.69	AttenGpKa training set	-1	-2	O=P([O-])(O)c1cccc(Br)c1	O=P([O-])([O-])c1cccc(Br)c1	mol29004	O=P(O)(O)c1cccc(Br)c1
1.54	AttenGpKa training set	0	-1	O=P(O)(O)c1cccc(Br)c1	O=P([O-])(O)c1cccc(Br)c1	mol29004	O=P(O)(O)c1cccc(Br)c1
1.12	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(P(=O)(O)O)c(Cl)c1	O=[N+]([O-])c1ccc(P(=O)([O-])O)c(Cl)c1	mol29005	O=[N+]([O-])c1ccc(P(=O)(O)O)c(Cl)c1
6.14	AttenGpKa training set	-1	-2	O=[N+]([O-])c1ccc(P(=O)([O-])O)c(Cl)c1	O=[N+]([O-])c1ccc(P(=O)([O-])[O-])c(Cl)c1	mol29005	O=[N+]([O-])c1ccc(P(=O)(O)O)c(Cl)c1
10.0	AttenGpKa training set	-2	-3	[NH-]S(=O)(=O)c1ccc(P(=O)([O-])O)cc1,NS(=O)(=O)c1ccc(P(=O)([O-])[O-])cc1	[NH-]S(=O)(=O)c1ccc(P(=O)([O-])[O-])cc1	mol13300	NS(=O)(=O)c1ccc(P(=O)(O)O)cc1
1.42	AttenGpKa training set	0	-1	NS(=O)(=O)c1ccc(P(=O)(O)O)cc1,[NH3+]S(=O)(=O)c1ccc(P(=O)([O-])O)cc1	NS(=O)(=O)c1ccc(P(=O)([O-])O)cc1,[NH-]S(=O)(=O)c1ccc(P(=O)(O)O)cc1,[NH3+]S(=O)(=O)c1ccc(P(=O)([O-])[O-])cc1	mol13300	NS(=O)(=O)c1ccc(P(=O)(O)O)cc1
6.38	AttenGpKa training set	-1	-2	NS(=O)(=O)c1ccc(P(=O)([O-])O)cc1,[NH-]S(=O)(=O)c1ccc(P(=O)(O)O)cc1,[NH3+]S(=O)(=O)c1ccc(P(=O)([O-])[O-])cc1	[NH-]S(=O)(=O)c1ccc(P(=O)([O-])O)cc1,NS(=O)(=O)c1ccc(P(=O)([O-])[O-])cc1	mol13300	NS(=O)(=O)c1ccc(P(=O)(O)O)cc1
6.54	AttenGpKa training set	-2	-3	O=C(O)CN(CCP(=O)([O-])[O-])CC(=O)O,O=C([O-])CN(C[CH-]P(=O)(O)O)CC(=O)O,O=C([O-])CN(CCP(=O)([O-])O)CC(=O)O,O=C([O-])C[NH+](CCP(=O)([O-])[O-])CC(=O)O,O=C([O-])CN(CCP(=O)(O)O)CC(=O)[O-],O=C(O)CN(C[CH-]P(=O)([O-])O)CC(=O)O,O=C([O-])C[NH+](CCP(=O)([O-])O)CC(=O)[O-]	O=C([O-])CN(CCP(=O)([O-])O)CC(=O)[O-],O=C(O)CN(C[CH-]P(=O)([O-])[O-])CC(=O)O,O=C([O-])CN(C[CH-]P(=O)([O-])O)CC(=O)O,O=C([O-])CN(CCP(=O)([O-])[O-])CC(=O)O,O=C([O-])C[NH+](CCP(=O)([O-])[O-])CC(=O)[O-],O=C([O-])CN(C[CH-]P(=O)(O)O)CC(=O)[O-]	mol29010	O=C(O)CN(CCP(=O)(O)O)CC(=O)O
1.95	AttenGpKa training set	0	-1	O=C([O-])C[NH+](CCP(=O)(O)O)CC(=O)O,O=C(O)CN(CCP(=O)(O)O)CC(=O)O,O=C(O)C[NH+](CCP(=O)([O-])O)CC(=O)O	O=C(O)C[NH+](CCP(=O)([O-])[O-])CC(=O)O,O=C([O-])CN(CCP(=O)(O)O)CC(=O)O,O=C(O)CN(CCP(=O)([O-])O)CC(=O)O,O=C(O)CN(C[CH-]P(=O)(O)O)CC(=O)O,O=C([O-])C[NH+](CCP(=O)(O)O)CC(=O)[O-],O=C([O-])C[NH+](CCP(=O)([O-])O)CC(=O)O	mol29010	O=C(O)CN(CCP(=O)(O)O)CC(=O)O
2.45	AttenGpKa training set	-1	-2	O=C(O)C[NH+](CCP(=O)([O-])[O-])CC(=O)O,O=C([O-])CN(CCP(=O)(O)O)CC(=O)O,O=C(O)CN(CCP(=O)([O-])O)CC(=O)O,O=C(O)CN(C[CH-]P(=O)(O)O)CC(=O)O,O=C([O-])C[NH+](CCP(=O)(O)O)CC(=O)[O-],O=C([O-])C[NH+](CCP(=O)([O-])O)CC(=O)O	O=C(O)CN(CCP(=O)([O-])[O-])CC(=O)O,O=C([O-])CN(C[CH-]P(=O)(O)O)CC(=O)O,O=C([O-])CN(CCP(=O)([O-])O)CC(=O)O,O=C([O-])C[NH+](CCP(=O)([O-])[O-])CC(=O)O,O=C([O-])CN(CCP(=O)(O)O)CC(=O)[O-],O=C(O)CN(C[CH-]P(=O)([O-])O)CC(=O)O,O=C([O-])C[NH+](CCP(=O)([O-])O)CC(=O)[O-]	mol29010	O=C(O)CN(CCP(=O)(O)O)CC(=O)O
10.46	AttenGpKa training set	-3	-4	O=C([O-])CN(CCP(=O)([O-])O)CC(=O)[O-],O=C(O)CN(C[CH-]P(=O)([O-])[O-])CC(=O)O,O=C([O-])CN(C[CH-]P(=O)([O-])O)CC(=O)O,O=C([O-])CN(CCP(=O)([O-])[O-])CC(=O)O,O=C([O-])C[NH+](CCP(=O)([O-])[O-])CC(=O)[O-],O=C([O-])CN(C[CH-]P(=O)(O)O)CC(=O)[O-]	O=C([O-])CN(C[CH-]P(=O)([O-])O)CC(=O)[O-],O=C([O-])CN(CCP(=O)([O-])[O-])CC(=O)[O-],O=C([O-])CN(C[CH-]P(=O)([O-])[O-])CC(=O)O	mol29010	O=C(O)CN(CCP(=O)(O)O)CC(=O)O
0.57	AttenGpKa training set	0	-1	O=P(O)(O)Oc1ccc(Cl)cc1Cl	O=P([O-])(O)Oc1ccc(Cl)cc1Cl	mol9879	O=P(O)(O)Oc1ccc(Cl)cc1Cl
0.1	AttenGpKa training set	0	-1	CC(C)COP(=S)(S)OCC(C)C	""	mol10818	CC(C)COP(=S)(S)OCC(C)C
0.22	AttenGpKa training set	0	-1	CCCCOP(=S)(S)OCCCC	""	mol10817	CCCCOP(=S)(S)OCCCC
9.99	AttenGpKa training set	-1	-2	CCCC[NH2+][C@@H](c1ccccn1)P(=O)([O-])[O-],CCCCN[C-](c1ccccn1)P(=O)(O)O,CCCCN[C@@H](c1cccc[nH+]1)P(=O)([O-])[O-],CCCCN[C@@H](c1ccccn1)P(=O)([O-])O	CCCCN[C-](c1ccccn1)P(=O)([O-])O,CCCCN[C@@H](c1ccccn1)P(=O)([O-])[O-]	mol29011	CCCCNC(c1ccccn1)P(=O)(O)O
5.17	AttenGpKa training set	0	-1	CCCCN[C@@H](c1cccc[nH+]1)P(=O)([O-])O,CCCCN[C@@H](c1ccccn1)P(=O)(O)O,CCCC[NH2+][C@@H](c1ccccn1)P(=O)([O-])O,CCCC[NH2+][C@@H](c1cccc[nH+]1)P(=O)([O-])[O-]	CCCC[NH2+][C@@H](c1ccccn1)P(=O)([O-])[O-],CCCCN[C-](c1ccccn1)P(=O)(O)O,CCCCN[C@@H](c1cccc[nH+]1)P(=O)([O-])[O-],CCCCN[C@@H](c1ccccn1)P(=O)([O-])O	mol29011	CCCCNC(c1ccccn1)P(=O)(O)O
1.69	AttenGpKa training set	1	0	CCCC[NH2+][C@@H](c1ccccn1)P(=O)(O)O,CCCCN[C@@H](c1cccc[nH+]1)P(=O)(O)O,CCCCN[C@@H](c1ccccn1)P(O)(O)=[OH+],CCCC[NH2+][C@@H](c1cccc[nH+]1)P(=O)([O-])O	CCCCN[C@@H](c1cccc[nH+]1)P(=O)([O-])O,CCCCN[C@@H](c1ccccn1)P(=O)(O)O,CCCC[NH2+][C@@H](c1ccccn1)P(=O)([O-])O,CCCC[NH2+][C@@H](c1cccc[nH+]1)P(=O)([O-])[O-]	mol29011	CCCCNC(c1ccccn1)P(=O)(O)O
9.18	AttenGpKa training set	-1	-2	CCCCN[C-](c1ccncc1)P(=O)(O)O,CCCC[NH2+][C@@H](c1ccncc1)P(=O)([O-])[O-],CCCCN[C@@H](c1ccncc1)P(=O)([O-])O,CCCCN[C@@H](c1cc[nH+]cc1)P(=O)([O-])[O-]	CCCCN[C-](c1ccncc1)P(=O)([O-])O,CCCCN[C@@H](c1ccncc1)P(=O)([O-])[O-]	mol29012	CCCCNC(c1ccncc1)P(=O)(O)O
5.27	AttenGpKa training set	0	-1	CCCC[NH2+][C@@H](c1ccncc1)P(=O)([O-])O,CCCC[NH2+][C@@H](c1cc[nH+]cc1)P(=O)([O-])[O-],CCCCN[C@@H](c1ccncc1)P(=O)(O)O,CCCCN[C@@H](c1cc[nH+]cc1)P(=O)([O-])O	CCCCN[C-](c1ccncc1)P(=O)(O)O,CCCC[NH2+][C@@H](c1ccncc1)P(=O)([O-])[O-],CCCCN[C@@H](c1ccncc1)P(=O)([O-])O,CCCCN[C@@H](c1cc[nH+]cc1)P(=O)([O-])[O-]	mol29012	CCCCNC(c1ccncc1)P(=O)(O)O
3.79	AttenGpKa training set	1	0	CCCC[NH2+][C@@H](c1ccncc1)P(=O)(O)O,CCCCN[C@@H](c1cc[nH+]cc1)P(=O)(O)O,CCCC[NH2+][C@@H](c1cc[nH+]cc1)P(=O)([O-])O,CCCCN[C@@H](c1ccncc1)P(O)(O)=[OH+]	CCCC[NH2+][C@@H](c1ccncc1)P(=O)([O-])O,CCCC[NH2+][C@@H](c1cc[nH+]cc1)P(=O)([O-])[O-],CCCCN[C@@H](c1ccncc1)P(=O)(O)O,CCCCN[C@@H](c1cc[nH+]cc1)P(=O)([O-])O	mol29012	CCCCNC(c1ccncc1)P(=O)(O)O
2.31	AttenGpKa training set	0	-1	COc1ccc(CN[P@@](C)(=S)S)cc1	""	mol29014	COc1ccc(CNP(C)(=S)S)cc1
1.91	AttenGpKa training set	0	-1	Cc1cc([N+](=O)[O-])cc(CP(=O)(O)O)c1O	Cc1cc([N+](=O)[O-])cc(CP(=O)(O)O)c1[O-],Cc1cc([N+](=O)[O-])cc([CH-]P(=O)(O)O)c1O,Cc1cc([N+](=O)[O-])cc(CP(=O)([O-])O)c1O	mol29015	Cc1cc([N+](=O)[O-])cc(CP(=O)(O)O)c1O
5.98	AttenGpKa training set	-1	-2	Cc1cc([N+](=O)[O-])cc(CP(=O)(O)O)c1[O-],Cc1cc([N+](=O)[O-])cc([CH-]P(=O)(O)O)c1O,Cc1cc([N+](=O)[O-])cc(CP(=O)([O-])O)c1O	Cc1cc([N+](=O)[O-])cc([CH-]P(=O)(O)O)c1[O-],Cc1cc([N+](=O)[O-])cc(CP(=O)([O-])[O-])c1O,Cc1cc([N+](=O)[O-])cc([CH-]P(=O)([O-])O)c1O,Cc1cc([N+](=O)[O-])cc(CP(=O)([O-])O)c1[O-]	mol29015	Cc1cc([N+](=O)[O-])cc(CP(=O)(O)O)c1O
9.59	AttenGpKa training set	-2	-3	Cc1cc([N+](=O)[O-])cc([CH-]P(=O)(O)O)c1[O-],Cc1cc([N+](=O)[O-])cc(CP(=O)([O-])[O-])c1O,Cc1cc([N+](=O)[O-])cc([CH-]P(=O)([O-])O)c1O,Cc1cc([N+](=O)[O-])cc(CP(=O)([O-])O)c1[O-]	Cc1cc([N+](=O)[O-])cc([CH-]P(=O)([O-])[O-])c1O,Cc1cc([N+](=O)[O-])cc(CP(=O)([O-])[O-])c1[O-],Cc1cc([N+](=O)[O-])cc([CH-]P(=O)([O-])O)c1[O-]	mol29015	Cc1cc([N+](=O)[O-])cc(CP(=O)(O)O)c1O
1.82	AttenGpKa training set	0	-1	Cc1cc(CP(=O)(O)O)c(O)c([N+](=O)[O-])c1	Cc1cc([CH-]P(=O)(O)O)c(O)c([N+](=O)[O-])c1,Cc1cc(CP(=O)([O-])O)c(O)c([N+](=O)[O-])c1,Cc1cc(CP(=O)(O)O)c([O-])c([N+](=O)[O-])c1	mol29016	Cc1cc(CP(=O)(O)O)c(O)c([N+](=O)[O-])c1
6.61	AttenGpKa training set	-1	-2	Cc1cc([CH-]P(=O)(O)O)c(O)c([N+](=O)[O-])c1,Cc1cc(CP(=O)([O-])O)c(O)c([N+](=O)[O-])c1,Cc1cc(CP(=O)(O)O)c([O-])c([N+](=O)[O-])c1	Cc1cc(CP(=O)([O-])O)c([O-])c([N+](=O)[O-])c1,Cc1cc([CH-]P(=O)([O-])O)c(O)c([N+](=O)[O-])c1,Cc1cc([CH-]P(=O)(O)O)c([O-])c([N+](=O)[O-])c1,Cc1cc(CP(=O)([O-])[O-])c(O)c([N+](=O)[O-])c1	mol29016	Cc1cc(CP(=O)(O)O)c(O)c([N+](=O)[O-])c1
9.04	AttenGpKa training set	-2	-3	Cc1cc(CP(=O)([O-])O)c([O-])c([N+](=O)[O-])c1,Cc1cc([CH-]P(=O)([O-])O)c(O)c([N+](=O)[O-])c1,Cc1cc([CH-]P(=O)(O)O)c([O-])c([N+](=O)[O-])c1,Cc1cc(CP(=O)([O-])[O-])c(O)c([N+](=O)[O-])c1	Cc1cc([CH-]P(=O)([O-])[O-])c(O)c([N+](=O)[O-])c1,Cc1cc(CP(=O)([O-])[O-])c([O-])c([N+](=O)[O-])c1,Cc1cc([CH-]P(=O)([O-])O)c([O-])c([N+](=O)[O-])c1	mol29016	Cc1cc(CP(=O)(O)O)c(O)c([N+](=O)[O-])c1
6.203333333	AttenGpKa training set	-1	-2	Cc1[nH+]cc(COP(=O)([O-])O)c(C=O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(C=O)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(C=O)c1O,Cc1ncc(COP(=O)(O)O)c(C=O)c1[O-]	Cc1ncc(COP(=O)([O-])O)c(C=O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(C=O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(C=O)c1O	mol5494	Cc1ncc(COP(=O)(O)O)c(C=O)c1O
1.57	AttenGpKa training set	1	0	Cc1[nH+]cc(COP(=O)(O)O)c(C=O)c1O	Cc1[nH+]cc(COP(=O)([O-])O)c(C=O)c1O,Cc1[nH+]cc(COP(=O)(O)O)c(C=O)c1[O-],Cc1ncc(COP(=O)(O)O)c(C=O)c1O	mol5494	Cc1ncc(COP(=O)(O)O)c(C=O)c1O
3.563333333	AttenGpKa training set	0	-1	Cc1[nH+]cc(COP(=O)([O-])O)c(C=O)c1O,Cc1[nH+]cc(COP(=O)(O)O)c(C=O)c1[O-],Cc1ncc(COP(=O)(O)O)c(C=O)c1O	Cc1[nH+]cc(COP(=O)([O-])O)c(C=O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(C=O)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(C=O)c1O,Cc1ncc(COP(=O)(O)O)c(C=O)c1[O-]	mol5494	Cc1ncc(COP(=O)(O)O)c(C=O)c1O
8.48	AttenGpKa training set	-2	-3	Cc1ncc(COP(=O)([O-])O)c(C=O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(C=O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(C=O)c1O	Cc1ncc(COP(=O)([O-])[O-])c(C=O)c1[O-]	mol5494	Cc1ncc(COP(=O)(O)O)c(C=O)c1O
6.38	AttenGpKa training set	-1	-2	O=[N+]([O-])c1ccc(P(=O)([O-])O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc(P(=O)([O-])[O-])c([N+](=O)[O-])c1	mol29017	O=[N+]([O-])c1ccc(P(=O)(O)O)c([N+](=O)[O-])c1
7.15	AttenGpKa training set	-1	-2	Cc1ccc(Br)c(P(=O)([O-])O)c1	Cc1ccc(Br)c(P(=O)([O-])[O-])c1	mol29018	Cc1ccc(Br)c(P(=O)(O)O)c1
1.81	AttenGpKa training set	0	-1	Cc1ccc(Br)c(P(=O)(O)O)c1	Cc1ccc(Br)c(P(=O)([O-])O)c1	mol29018	Cc1ccc(Br)c(P(=O)(O)O)c1
0.91	AttenGpKa training set	0	-1	CCO[P@](=O)(O)COc1ccc(Cl)cc1	CCO[P@](=O)([O-])COc1ccc(Cl)cc1	mol11138	CCOP(=O)(O)COc1ccc(Cl)cc1
1.95	AttenGpKa training set	0	-1	O=P(O)(Oc1ccccc1)Oc1ccccc1	O=P([O-])(Oc1ccccc1)Oc1ccccc1	mol11707	O=P(O)(Oc1ccccc1)Oc1ccccc1
4.22	AttenGpKa training set	0	-1	CCCCCCCCCCCCP(=O)(O)O	CCCCCCCCCCCCP(=O)([O-])O,CCCCCCCCCCC[CH-]P(=O)(O)O	mol29020	CCCCCCCCCCCCP(=O)(O)O
9.81	AttenGpKa training set	-1	-2	CCCCCCCCCCCCP(=O)([O-])O,CCCCCCCCCCC[CH-]P(=O)(O)O	CCCCCCCCCCC[CH-]P(=O)([O-])O,CCCCCCCCCCCCP(=O)([O-])[O-]	mol29020	CCCCCCCCCCCCP(=O)(O)O
5.44	AttenGpKa training set	-1	-2	O=P([O-])(O)Oc1ccc(Br)cc1	O=P([O-])([O-])Oc1ccc(Br)cc1	mol29021	O=P(O)(O)Oc1ccc(Br)cc1
2.8	AttenGpKa training set	1	0	N=C(NCCC[C@H]([NH3+])C(=O)O)NP(=O)(O)O,[NH2+]=C(NCCC[C@H]([NH3+])C(=O)O)NP(=O)([O-])O,N=C(NCCC[C@H](N)C(=O)O)NP(O)(O)=[OH+],N[C@@H](CCCNC(=[NH2+])NP(=O)(O)O)C(=O)O,N=C(NCCC[C@H](N)C(O)=[OH+])NP(=O)(O)O,[NH2+]=C(NCCC[C@H]([NH3+])C(=O)[O-])NP(=O)(O)O	N[C@@H](CCCNC(=[NH2+])NP(=O)(O)O)C(=O)[O-],N=C(NCCC[C@H]([NH3+])C(=O)O)NP(=O)([O-])O,[NH2+]=C(NCCC[C@H]([NH3+])C(=O)[O-])NP(=O)([O-])O,N[C@@H](CCCNC(=[NH2+])NP(=O)([O-])O)C(=O)O,N=C(NCCC[C@H]([NH3+])C(=O)[O-])NP(=O)(O)O,[NH2+]=C(NCCC[C@H]([NH3+])C(=O)O)NP(=O)([O-])[O-],N=C(NCCC[C@H](N)C(=O)O)NP(=O)(O)O	mol29022	N=C(NCCC[C@H](N)C(=O)O)NP(=O)(O)O
4.5	AttenGpKa training set	1	0	N=C(NCCC[C@H]([NH3+])C(=O)O)NP(=O)(O)O,[NH2+]=C(NCCC[C@H]([NH3+])C(=O)O)NP(=O)([O-])O,N=C(NCCC[C@H](N)C(=O)O)NP(O)(O)=[OH+],N[C@@H](CCCNC(=[NH2+])NP(=O)(O)O)C(=O)O,N=C(NCCC[C@H](N)C(O)=[OH+])NP(=O)(O)O,[NH2+]=C(NCCC[C@H]([NH3+])C(=O)[O-])NP(=O)(O)O	N[C@@H](CCCNC(=[NH2+])NP(=O)(O)O)C(=O)[O-],N=C(NCCC[C@H]([NH3+])C(=O)O)NP(=O)([O-])O,[NH2+]=C(NCCC[C@H]([NH3+])C(=O)[O-])NP(=O)([O-])O,N[C@@H](CCCNC(=[NH2+])NP(=O)([O-])O)C(=O)O,N=C(NCCC[C@H]([NH3+])C(=O)[O-])NP(=O)(O)O,[NH2+]=C(NCCC[C@H]([NH3+])C(=O)O)NP(=O)([O-])[O-],N=C(NCCC[C@H](N)C(=O)O)NP(=O)(O)O	mol29022	N=C(NCCC[C@H](N)C(=O)O)NP(=O)(O)O
9.6	AttenGpKa training set	-2	-3	N=C(NCCC[C@H]([NH3+])C(=O)[O-])NP(=O)([O-])[O-],N=C(NCCC[C@H](N)C(=O)O)NP(=O)([O-])[O-],N=C([N-]CCC[C@H](N)C(=O)O)NP(=O)([O-])O,[N-]=C([N-]P(=O)(O)O)NCCC[C@H](N)C(=O)O,N=C([N-]P(=O)(O)O)NCCC[C@H](N)C(=O)[O-],N=C([N-]P(=O)([O-])O)NCCC[C@H](N)C(=O)O,N=C(NCCC[C@H](N)C(=O)[O-])NP(=O)([O-])O,[N-]=C(NCCC[C@H](N)C(=O)[O-])NP(=O)(O)O,N=C([N-]CCC[C@H](N)C(=O)[O-])NP(=O)(O)O,N[C@@H](CCCNC(=[NH2+])NP(=O)([O-])[O-])C(=O)[O-],[N-]=C(NCCC[C@H](N)C(=O)O)NP(=O)([O-])O,[N-]=C([N-]CCC[C@H](N)C(=O)O)NP(=O)(O)O,N=C([N-]CCC[C@H](N)C(=O)O)[N-]P(=O)(O)O	N=C([N-]CCC[C@H](N)C(=O)O)[N-]P(=O)([O-])O,N=C(NCCC[C@H](N)C(=O)[O-])NP(=O)([O-])[O-],[N-]=C([N-]CCC[C@H](N)C(=O)O)[N-]P(=O)(O)O,[N-]=C([N-]P(=O)([O-])O)NCCC[C@H](N)C(=O)O,[N-]=C([N-]CCC[C@H](N)C(=O)O)NP(=O)([O-])O,N=C([N-]P(=O)([O-])[O-])NCCC[C@H](N)C(=O)O,N=C([N-]CCC[C@H](N)C(=O)[O-])[N-]P(=O)(O)O,N=C([N-]CCC[C@H](N)C(=O)O)NP(=O)([O-])[O-],[N-]=C(NCCC[C@H](N)C(=O)[O-])NP(=O)([O-])O,[N-]=C(NCCC[C@H](N)C(=O)O)NP(=O)([O-])[O-],[N-]=C([N-]CCC[C@H](N)C(=O)[O-])NP(=O)(O)O,[N-]=C([N-]P(=O)(O)O)NCCC[C@H](N)C(=O)[O-],N=C([N-]CCC[C@H](N)C(=O)[O-])NP(=O)([O-])O,N=C([N-]P(=O)([O-])O)NCCC[C@H](N)C(=O)[O-]	mol29022	N=C(NCCC[C@H](N)C(=O)O)NP(=O)(O)O
11.2	AttenGpKa training set	-2	-3	N=C(NCCC[C@H]([NH3+])C(=O)[O-])NP(=O)([O-])[O-],N=C(NCCC[C@H](N)C(=O)O)NP(=O)([O-])[O-],N=C([N-]CCC[C@H](N)C(=O)O)NP(=O)([O-])O,[N-]=C([N-]P(=O)(O)O)NCCC[C@H](N)C(=O)O,N=C([N-]P(=O)(O)O)NCCC[C@H](N)C(=O)[O-],N=C([N-]P(=O)([O-])O)NCCC[C@H](N)C(=O)O,N=C(NCCC[C@H](N)C(=O)[O-])NP(=O)([O-])O,[N-]=C(NCCC[C@H](N)C(=O)[O-])NP(=O)(O)O,N=C([N-]CCC[C@H](N)C(=O)[O-])NP(=O)(O)O,N[C@@H](CCCNC(=[NH2+])NP(=O)([O-])[O-])C(=O)[O-],[N-]=C(NCCC[C@H](N)C(=O)O)NP(=O)([O-])O,[N-]=C([N-]CCC[C@H](N)C(=O)O)NP(=O)(O)O,N=C([N-]CCC[C@H](N)C(=O)O)[N-]P(=O)(O)O	N=C([N-]CCC[C@H](N)C(=O)O)[N-]P(=O)([O-])O,N=C(NCCC[C@H](N)C(=O)[O-])NP(=O)([O-])[O-],[N-]=C([N-]CCC[C@H](N)C(=O)O)[N-]P(=O)(O)O,[N-]=C([N-]P(=O)([O-])O)NCCC[C@H](N)C(=O)O,[N-]=C([N-]CCC[C@H](N)C(=O)O)NP(=O)([O-])O,N=C([N-]P(=O)([O-])[O-])NCCC[C@H](N)C(=O)O,N=C([N-]CCC[C@H](N)C(=O)[O-])[N-]P(=O)(O)O,N=C([N-]CCC[C@H](N)C(=O)O)NP(=O)([O-])[O-],[N-]=C(NCCC[C@H](N)C(=O)[O-])NP(=O)([O-])O,[N-]=C(NCCC[C@H](N)C(=O)O)NP(=O)([O-])[O-],[N-]=C([N-]CCC[C@H](N)C(=O)[O-])NP(=O)(O)O,[N-]=C([N-]P(=O)(O)O)NCCC[C@H](N)C(=O)[O-],N=C([N-]CCC[C@H](N)C(=O)[O-])NP(=O)([O-])O,N=C([N-]P(=O)([O-])O)NCCC[C@H](N)C(=O)[O-]	mol29022	N=C(NCCC[C@H](N)C(=O)O)NP(=O)(O)O
1.25	AttenGpKa training set	0	-1	O=P(O)(O)COc1ccc(Cl)cc1Cl	O=P([O-])(O)COc1ccc(Cl)cc1Cl	mol10334	O=P(O)(O)COc1ccc(Cl)cc1Cl
1.1	AttenGpKa training set	0	-1	O=P(O)(O)OP(=O)(O)OP(=O)(O)O	O=P([O-])(O)OP(=O)(O)OP(=O)(O)O,O=P(O)(O)OP(=O)([O-])OP(=O)(O)O	mol29024	O=P(O)(O)OP(=O)(O)OP(=O)(O)O
2.3	AttenGpKa training set	0	-1	O=P(O)(O)OP(=O)(O)OP(=O)(O)O	O=P([O-])(O)OP(=O)(O)OP(=O)(O)O,O=P(O)(O)OP(=O)([O-])OP(=O)(O)O	mol29024	O=P(O)(O)OP(=O)(O)OP(=O)(O)O
6.5	AttenGpKa training set	-3	-4	O=P([O-])([O-])OP(=O)(O)OP(=O)([O-])O,O=P([O-])([O-])OP(=O)([O-])OP(=O)(O)O,O=P([O-])(O)OP(=O)([O-])OP(=O)([O-])O	O=P([O-])([O-])OP(=O)(O)OP(=O)([O-])[O-],O=P([O-])([O-])OP(=O)([O-])OP(=O)([O-])O	mol29024	O=P(O)(O)OP(=O)(O)OP(=O)(O)O
9.24	AttenGpKa training set	-4	-5	O=P([O-])([O-])OP(=O)(O)OP(=O)([O-])[O-],O=P([O-])([O-])OP(=O)([O-])OP(=O)([O-])O	O=P([O-])([O-])OP(=O)([O-])OP(=O)([O-])[O-]	mol29024	O=P(O)(O)OP(=O)(O)OP(=O)(O)O
5.98	AttenGpKa training set	0	-1	[NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)([O-])O)O[C@@H]1O,N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)O)O[C@@H]1O	N[C@@H]1[C@@H](O)[C@H]([O-])[C@@H](COP(=O)(O)O)O[C@@H]1O,N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)O)O[C@@H]1[O-],[NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)([O-])[O-])O[C@@H]1O,N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)([O-])O)O[C@@H]1O,N[C@@H]1[C@@H]([O-])[C@H](O)[C@@H](COP(=O)(O)O)O[C@@H]1O	mol29025	N[C@H]1C(O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O
8.06	AttenGpKa training set	-1	-2	N[C@@H]1[C@@H](O)[C@H]([O-])[C@@H](COP(=O)(O)O)O[C@@H]1O,N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)O)O[C@@H]1[O-],[NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)([O-])[O-])O[C@@H]1O,N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)([O-])O)O[C@@H]1O,N[C@@H]1[C@@H]([O-])[C@H](O)[C@@H](COP(=O)(O)O)O[C@@H]1O	N[C@@H]1[C@@H](O)[C@H]([O-])[C@@H](COP(=O)([O-])O)O[C@@H]1O,N[C@@H]1[C@@H]([O-])[C@H](O)[C@@H](COP(=O)([O-])O)O[C@@H]1O,N[C@@H]1[C@@H]([O-])[C@H](O)[C@@H](COP(=O)(O)O)O[C@@H]1[O-],N[C@@H]1[C@@H](O)[C@H]([O-])[C@@H](COP(=O)(O)O)O[C@@H]1[O-],N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)([O-])[O-])O[C@@H]1O,N[C@@H]1[C@@H]([O-])[C@H]([O-])[C@@H](COP(=O)(O)O)O[C@@H]1O,N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)([O-])O)O[C@@H]1[O-]	mol29025	N[C@H]1C(O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O
1.22	AttenGpKa training set	1	0	Nc1nc[nH+]c2c1ncn2CCOP(=O)(O)O,[NH3+]c1[nH+]cnc2c1[nH+]cn2CCOP(=O)([O-])[O-],Nc1[nH+]c[nH+]c2c1ncn2CCOP(=O)([O-])O,Nc1[nH+]c[nH+]c2c1[nH+]cn2CCOP(=O)([O-])[O-],Nc1[nH+]cnc2c1ncn2CCOP(=O)(O)O,[NH3+]c1[nH+]c[nH+]c2c1ncn2CCOP(=O)([O-])[O-],Nc1nc[nH+]c2c1[nH+]cn2CCOP(=O)([O-])O,Nc1ncnc2c1[nH+]cn2CCOP(=O)(O)O,[NH3+]c1ncnc2c1ncn2CCOP(=O)(O)O,[NH3+]c1[nH+]cnc2c1ncn2CCOP(=O)([O-])O,Nc1ncnc2c1ncn2CCOP(O)(O)=[OH+],[NH3+]c1nc[nH+]c2c1[nH+]cn2CCOP(=O)([O-])[O-],[NH3+]c1nc[nH+]c2c1ncn2CCOP(=O)([O-])O,Nc1[nH+]cnc2c1[nH+]cn2CCOP(=O)([O-])O,[NH3+]c1ncnc2c1[nH+]cn2CCOP(=O)([O-])O	Nc1[nH+]cnc2c1[nH+]cn2CCOP(=O)([O-])[O-],[NH3+]c1nc[nH+]c2c1ncn2CCOP(=O)([O-])[O-],Nc1[nH+]c[nH+]c2c1ncn2CCOP(=O)([O-])[O-],[NH3+]c1ncnc2c1ncn2CCOP(=O)([O-])O,Nc1ncnc2c1[nH+]cn2CCOP(=O)([O-])O,Nc1nc[nH+]c2c1ncn2CCOP(=O)([O-])O,Nc1ncnc2c1ncn2CCOP(=O)(O)O,Nc1[nH+]cnc2c1ncn2CCOP(=O)([O-])O,[NH3+]c1[nH+]cnc2c1ncn2CCOP(=O)([O-])[O-],Nc1nc[nH+]c2c1[nH+]cn2CCOP(=O)([O-])[O-],[NH3+]c1ncnc2c1[nH+]cn2CCOP(=O)([O-])[O-]	mol29026	Nc1ncnc2c1ncn2CCOP(=O)(O)O
4.16	AttenGpKa training set	0	-1	Nc1[nH+]cnc2c1[nH+]cn2CCOP(=O)([O-])[O-],[NH3+]c1nc[nH+]c2c1ncn2CCOP(=O)([O-])[O-],Nc1[nH+]c[nH+]c2c1ncn2CCOP(=O)([O-])[O-],[NH3+]c1ncnc2c1ncn2CCOP(=O)([O-])O,Nc1ncnc2c1[nH+]cn2CCOP(=O)([O-])O,Nc1nc[nH+]c2c1ncn2CCOP(=O)([O-])O,Nc1ncnc2c1ncn2CCOP(=O)(O)O,Nc1[nH+]cnc2c1ncn2CCOP(=O)([O-])O,[NH3+]c1[nH+]cnc2c1ncn2CCOP(=O)([O-])[O-],Nc1nc[nH+]c2c1[nH+]cn2CCOP(=O)([O-])[O-],[NH3+]c1ncnc2c1[nH+]cn2CCOP(=O)([O-])[O-]	Nc1nc[nH+]c2c1ncn2CCOP(=O)([O-])[O-],Nc1ncnc2c1ncn2CCOP(=O)([O-])O,[NH-]c1ncnc2c1ncn2CCOP(=O)(O)O,Nc1[nH+]cnc2c1ncn2CCOP(=O)([O-])[O-],Nc1ncnc2c1[nH+]cn2CCOP(=O)([O-])[O-],[NH3+]c1ncnc2c1ncn2CCOP(=O)([O-])[O-]	mol29026	Nc1ncnc2c1ncn2CCOP(=O)(O)O
6.9	AttenGpKa training set	-1	-2	Nc1nc[nH+]c2c1ncn2CCOP(=O)([O-])[O-],Nc1ncnc2c1ncn2CCOP(=O)([O-])O,[NH-]c1ncnc2c1ncn2CCOP(=O)(O)O,Nc1[nH+]cnc2c1ncn2CCOP(=O)([O-])[O-],Nc1ncnc2c1[nH+]cn2CCOP(=O)([O-])[O-],[NH3+]c1ncnc2c1ncn2CCOP(=O)([O-])[O-]	[NH-]c1ncnc2c1ncn2CCOP(=O)([O-])O,Nc1ncnc2c1ncn2CCOP(=O)([O-])[O-]	mol29026	Nc1ncnc2c1ncn2CCOP(=O)(O)O
7.3	AttenGpKa training set	-1	-2	[NH3+][C@@H](Cc1ccc(CP(=O)([O-])[O-])cc1)C(=O)O,N[C@@H](Cc1ccc([CH-]P(=O)(O)O)cc1)C(=O)O,N[C@@H](Cc1ccc(CP(=O)(O)O)cc1)C(=O)[O-],[NH3+][C@@H](Cc1ccc(CP(=O)([O-])O)cc1)C(=O)[O-],N[C@@H](Cc1ccc(CP(=O)([O-])O)cc1)C(=O)O	N[C@@H](Cc1ccc([CH-]P(=O)([O-])O)cc1)C(=O)O,[NH3+][C@@H](Cc1ccc(CP(=O)([O-])[O-])cc1)C(=O)[O-],N[C@@H](Cc1ccc(CP(=O)([O-])[O-])cc1)C(=O)O,N[C@@H](Cc1ccc([CH-]P(=O)(O)O)cc1)C(=O)[O-],N[C@@H](Cc1ccc(CP(=O)([O-])O)cc1)C(=O)[O-]	mol29027	N[C@@H](Cc1ccc(CP(=O)(O)O)cc1)C(=O)O
0.94	AttenGpKa training set	0	-1	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])O	mol9827	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
6.11	AttenGpKa training set	-1	-2	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])O	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]	mol9827	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
0.84	AttenGpKa training set	0	-1	O=C[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@H](O)CO	O=C[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@H]([O-])CO,O=C[C@H](O)[C@@H](OP(=O)([O-])O)[C@H](O)[C@H](O)CO,O=C[C-](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@H](O)CO,O=C[C@H](O)[C@@H](OP(=O)(O)O)[C@H]([O-])[C@H](O)CO,O=C[C@H]([O-])[C@@H](OP(=O)(O)O)[C@H](O)[C@H](O)CO,O=C[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@H](O)C[O-]	mol29028	O=C[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@H](O)CO
5.67	AttenGpKa training set	-1	-2	O=C[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@H]([O-])CO,O=C[C@H](O)[C@@H](OP(=O)([O-])O)[C@H](O)[C@H](O)CO,O=C[C-](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@H](O)CO,O=C[C@H](O)[C@@H](OP(=O)(O)O)[C@H]([O-])[C@H](O)CO,O=C[C@H]([O-])[C@@H](OP(=O)(O)O)[C@H](O)[C@H](O)CO,O=C[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@H](O)C[O-]	O=C[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@H]([O-])C[O-],O=C[C-]([O-])[C@@H](OP(=O)(O)O)[C@H](O)[C@H](O)CO,O=C[C-](O)[C@@H](OP(=O)([O-])O)[C@H](O)[C@H](O)CO,O=C[C@H](O)[C@@H](OP(=O)([O-])O)[C@H]([O-])[C@H](O)CO,O=C[C@H](O)[C@@H](OP(=O)([O-])O)[C@H](O)[C@H]([O-])CO,O=C[C@H]([O-])[C@@H](OP(=O)(O)O)[C@H](O)[C@H]([O-])CO,O=C[C-](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@H](O)C[O-],O=C[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](O)[C@H](O)CO,O=C[C@H](O)[C@@H](OP(=O)(O)O)[C@H]([O-])[C@H]([O-])CO,O=C[C@H]([O-])[C@@H](OP(=O)([O-])O)[C@H](O)[C@H](O)CO,O=C[C@H](O)[C@@H](OP(=O)(O)O)[C@H]([O-])[C@H](O)C[O-],O=C[C@H]([O-])[C@@H](OP(=O)(O)O)[C@H](O)[C@H](O)C[O-],O=C[C-](O)[C@@H](OP(=O)(O)O)[C@H]([O-])[C@H](O)CO,O=C[C-](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@H]([O-])CO,O=C[C@H](O)[C@@H](OP(=O)([O-])O)[C@H](O)[C@H](O)C[O-],O=C[C@H]([O-])[C@@H](OP(=O)(O)O)[C@H]([O-])[C@H](O)CO	mol29028	O=C[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@H](O)CO
0.84	AttenGpKa training set	0	-1	O=C[C@H](O)[C@@H](O)[C@H](OP(=O)(O)O)[C@H](O)CO	O=C[C@H](O)[C@@H](O)[C@H](OP(=O)(O)O)[C@H]([O-])CO,O=C[C@H](O)[C@@H](O)[C@H](OP(=O)(O)O)[C@H](O)C[O-],O=C[C@H](O)[C@@H]([O-])[C@H](OP(=O)(O)O)[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](OP(=O)(O)O)[C@H](O)CO,O=C[C@H]([O-])[C@@H](O)[C@H](OP(=O)(O)O)[C@H](O)CO,O=C[C@H](O)[C@@H](O)[C@H](OP(=O)([O-])O)[C@H](O)CO	mol29029	O=C[C@H](O)[C@@H](O)[C@H](OP(=O)(O)O)[C@H](O)CO
5.67	AttenGpKa training set	-1	-2	O=C[C@H](O)[C@@H](O)[C@H](OP(=O)(O)O)[C@H]([O-])CO,O=C[C@H](O)[C@@H](O)[C@H](OP(=O)(O)O)[C@H](O)C[O-],O=C[C@H](O)[C@@H]([O-])[C@H](OP(=O)(O)O)[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](OP(=O)(O)O)[C@H](O)CO,O=C[C@H]([O-])[C@@H](O)[C@H](OP(=O)(O)O)[C@H](O)CO,O=C[C@H](O)[C@@H](O)[C@H](OP(=O)([O-])O)[C@H](O)CO	O=C[C-](O)[C@@H]([O-])[C@H](OP(=O)(O)O)[C@H](O)CO,O=C[C@H]([O-])[C@@H](O)[C@H](OP(=O)(O)O)[C@H](O)C[O-],O=C[C@H]([O-])[C@@H](O)[C@H](OP(=O)(O)O)[C@H]([O-])CO,O=C[C@H]([O-])[C@@H]([O-])[C@H](OP(=O)(O)O)[C@H](O)CO,O=C[C@H](O)[C@@H](O)[C@H](OP(=O)(O)O)[C@H]([O-])C[O-],O=C[C-](O)[C@@H](O)[C@H](OP(=O)([O-])O)[C@H](O)CO,O=C[C@H](O)[C@@H](O)[C@H](OP(=O)([O-])O)[C@H]([O-])CO,O=C[C-](O)[C@@H](O)[C@H](OP(=O)(O)O)[C@H](O)C[O-],O=C[C-]([O-])[C@@H](O)[C@H](OP(=O)(O)O)[C@H](O)CO,O=C[C@H](O)[C@@H](O)[C@H](OP(=O)([O-])O)[C@H](O)C[O-],O=C[C@H](O)[C@@H]([O-])[C@H](OP(=O)(O)O)[C@H]([O-])CO,O=C[C@H](O)[C@@H]([O-])[C@H](OP(=O)(O)O)[C@H](O)C[O-],O=C[C@H](O)[C@@H](O)[C@H](OP(=O)([O-])[O-])[C@H](O)CO,O=C[C@H](O)[C@@H]([O-])[C@H](OP(=O)([O-])O)[C@H](O)CO,O=C[C@H]([O-])[C@@H](O)[C@H](OP(=O)([O-])O)[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](OP(=O)(O)O)[C@H]([O-])CO	mol29029	O=C[C@H](O)[C@@H](O)[C@H](OP(=O)(O)O)[C@H](O)CO
0.97	AttenGpKa training set	0	-1	O=C(CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O	O=C(CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])O	mol9826	O=C(CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
6.11	AttenGpKa training set	-1	-2	O=C(CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])O	O=C(CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]	mol9826	O=C(CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
5.8	AttenGpKa training set	0	-1	C/N=C\c1c(COP(=O)(O)O)c[nH+]c(C)c1[O-],C/[NH+]=C\c1c(COP(=O)([O-])O)cnc(C)c1O,C/[NH+]=C\c1c(COP(=O)([O-])[O-])c[nH+]c(C)c1O,C/[NH+]=C\c1c(COP(=O)(O)O)cnc(C)c1[O-],C/N=C\c1c(COP(=O)(O)O)cnc(C)c1O,C/N=C\c1c(COP(=O)([O-])O)c[nH+]c(C)c1O,C/[NH+]=C\c1c(COP(=O)([O-])O)c[nH+]c(C)c1[O-]	C/N=C\c1c(COP(=O)([O-])O)c[nH+]c(C)c1[O-],C/N=C\c1c(COP(=O)([O-])[O-])c[nH+]c(C)c1O,C/[NH+]=C\c1c(COP(=O)([O-])O)cnc(C)c1[O-],C/N=C\c1c(COP(=O)(O)O)cnc(C)c1[O-],C/[NH+]=C\c1c(COP(=O)([O-])[O-])cnc(C)c1O,C/[NH+]=C\c1c(COP(=O)([O-])[O-])c[nH+]c(C)c1[O-],C/N=C\c1c(COP(=O)([O-])O)cnc(C)c1O	mol29030	C/N=C\c1c(COP(=O)(O)O)cnc(C)c1O
11.4	AttenGpKa training set	-2	-3	C/[NH+]=C\c1c(COP(=O)([O-])[O-])cnc(C)c1[O-],C/N=C\c1c(COP(=O)([O-])[O-])cnc(C)c1O,C/N=C\c1c(COP(=O)([O-])O)cnc(C)c1[O-],C/N=C\c1c(COP(=O)([O-])[O-])c[nH+]c(C)c1[O-]	C/N=C\c1c(COP(=O)([O-])[O-])cnc(C)c1[O-]	mol29030	C/N=C\c1c(COP(=O)(O)O)cnc(C)c1O
5.8	AttenGpKa training set	1	0	C/[NH+]=C/c1c(COP(=O)(OC)OC)c[nH+]c(C)c1[O-],C/N=C/c1c(COP(=O)(OC)OC)c[nH+]c(C)c1O,C/N=C/c1c(COP(=[OH+])(OC)OC)cnc(C)c1O,C/[NH+]=C/c1c(COP(=O)(OC)OC)cnc(C)c1O	C/N=C/c1c(COP(=O)(OC)OC)c[nH+]c(C)c1[O-],C/N=C/c1c(COP(=O)(OC)OC)cnc(C)c1O,C/[NH+]=C/c1c(COP(=O)(OC)OC)cnc(C)c1[O-]	mol29031	C/N=C/c1c(COP(=O)(OC)OC)cnc(C)c1O
11.4	AttenGpKa training set	0	-1	C/N=C/c1c(COP(=O)(OC)OC)c[nH+]c(C)c1[O-],C/N=C/c1c(COP(=O)(OC)OC)cnc(C)c1O,C/[NH+]=C/c1c(COP(=O)(OC)OC)cnc(C)c1[O-]	C/N=C/c1c(COP(=O)(OC)OC)cnc(C)c1[O-]	mol29031	C/N=C/c1c(COP(=O)(OC)OC)cnc(C)c1O
5.9	AttenGpKa training set	-1	-2	[NH3+][C@@H](Cc1ccc(OP(=O)([O-])O)cc1)C(=O)[O-],N[C@@H](Cc1ccc(OP(=O)([O-])O)cc1)C(=O)O,N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)[O-],[NH3+][C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)O	N[C@@H](Cc1ccc(OP(=O)([O-])O)cc1)C(=O)[O-],[NH3+][C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)[O-],N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)O	mol29032	N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)O
3.53	AttenGpKa training set	0	-1	CCCCCC[C@@H](C)[C@H](Oc1ccccc1)C(=O)O	CCCCCC[C@@H](C)[C-](Oc1ccccc1)C(=O)O,CCCCCC[C@@H](C)[C@H](Oc1ccccc1)C(=O)[O-]	mol29034	CCCCCCC(C)C(Oc1ccccc1)C(=O)O
2.3	AttenGpKa training set	1	0	Cc1ncc(COP(O)(O)=[OH+])c(C(O)O)c1O,Cc1[nH+]cc(COP(=O)(O)O)c(C(O)O)c1O	Cc1[nH+]cc(COP(=O)(O)O)c(C([O-])O)c1O,Cc1[nH+]cc(COP(=O)(O)O)c(C(O)O)c1[O-],Cc1ncc(COP(=O)(O)O)c(C(O)O)c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(C(O)O)c1O	mol29035	Cc1ncc(COP(=O)(O)O)c(C(O)O)c1O
4.27	AttenGpKa training set	0	-1	Cc1[nH+]cc(COP(=O)(O)O)c(C([O-])O)c1O,Cc1[nH+]cc(COP(=O)(O)O)c(C(O)O)c1[O-],Cc1ncc(COP(=O)(O)O)c(C(O)O)c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(C(O)O)c1O	Cc1ncc(COP(=O)(O)O)c(C([O-])O)c1O,Cc1ncc(COP(=O)(O)O)c(C(O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(C(O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(C(O)O)c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(C([O-])O)c1O,Cc1[nH+]cc(COP(=O)(O)O)c(C([O-])[O-])c1O,Cc1ncc(COP(=O)([O-])O)c(C(O)O)c1O,Cc1[nH+]cc(COP(=O)(O)O)c(C([O-])O)c1[O-]	mol29035	Cc1ncc(COP(=O)(O)O)c(C(O)O)c1O
6.2	AttenGpKa training set	-1	-2	Cc1ncc(COP(=O)(O)O)c(C([O-])O)c1O,Cc1ncc(COP(=O)(O)O)c(C(O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(C(O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(C(O)O)c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(C([O-])O)c1O,Cc1[nH+]cc(COP(=O)(O)O)c(C([O-])[O-])c1O,Cc1ncc(COP(=O)([O-])O)c(C(O)O)c1O,Cc1[nH+]cc(COP(=O)(O)O)c(C([O-])O)c1[O-]	Cc1ncc(COP(=O)([O-])[O-])c(C(O)O)c1O,Cc1ncc(COP(=O)(O)O)c(C([O-])O)c1[O-],Cc1ncc(COP(=O)(O)O)c(C([O-])[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(C([O-])O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(C([O-])[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(C(O)O)c1[O-],Cc1[nH+]cc(COP(=O)(O)O)c(C([O-])[O-])c1[O-],Cc1ncc(COP(=O)([O-])O)c(C([O-])O)c1O,Cc1ncc(COP(=O)([O-])O)c(C(O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(C([O-])O)c1O	mol29035	Cc1ncc(COP(=O)(O)O)c(C(O)O)c1O
8.695	AttenGpKa training set	-2	-3	Cc1ncc(COP(=O)([O-])[O-])c(C(O)O)c1O,Cc1ncc(COP(=O)(O)O)c(C([O-])O)c1[O-],Cc1ncc(COP(=O)(O)O)c(C([O-])[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(C([O-])O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(C([O-])[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(C(O)O)c1[O-],Cc1[nH+]cc(COP(=O)(O)O)c(C([O-])[O-])c1[O-],Cc1ncc(COP(=O)([O-])O)c(C([O-])O)c1O,Cc1ncc(COP(=O)([O-])O)c(C(O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(C([O-])O)c1O	Cc1[nH+]cc(COP(=O)([O-])[O-])c(C([O-])O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(C([O-])[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(C([O-])[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(C([O-])O)c1O,Cc1ncc(COP(=O)([O-])[O-])c(C(O)O)c1[O-],Cc1ncc(COP(=O)(O)O)c(C([O-])[O-])c1[O-],Cc1ncc(COP(=O)([O-])O)c(C([O-])O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(C([O-])[O-])c1O	mol29035	Cc1ncc(COP(=O)(O)O)c(C(O)O)c1O
0.48	AttenGpKa training set	0	-1	O=C(O)[C@H](COP(=O)(O)O)OP(=O)(O)O	O=C(O)[C@H](COP(=O)([O-])O)OP(=O)(O)O,O=C(O)[C-](COP(=O)(O)O)OP(=O)(O)O,O=C([O-])[C@H](COP(=O)(O)O)OP(=O)(O)O,O=C(O)[C@H](COP(=O)(O)O)OP(=O)([O-])O	mol29036	O=C(O)C(COP(=O)(O)O)OP(=O)(O)O
7.4	AttenGpKa training set	-4	-5	O=C(O)[C-](COP(=O)([O-])O)OP(=O)([O-])[O-],O=C([O-])[C-](COP(=O)([O-])[O-])OP(=O)(O)O,O=C(O)[C@H](COP(=O)([O-])[O-])OP(=O)([O-])[O-],O=C([O-])[C@H](COP(=O)([O-])O)OP(=O)([O-])[O-],O=C(O)[C-](COP(=O)([O-])[O-])OP(=O)([O-])O,O=C([O-])[C-](COP(=O)([O-])O)OP(=O)([O-])O,O=C([O-])[C@H](COP(=O)([O-])[O-])OP(=O)([O-])O,O=C([O-])[C-](COP(=O)(O)O)OP(=O)([O-])[O-]	O=C([O-])[C-](COP(=O)([O-])O)OP(=O)([O-])[O-],O=C(O)[C-](COP(=O)([O-])[O-])OP(=O)([O-])[O-],O=C([O-])[C@H](COP(=O)([O-])[O-])OP(=O)([O-])[O-],O=C([O-])[C-](COP(=O)([O-])[O-])OP(=O)([O-])O	mol29036	O=C(O)C(COP(=O)(O)O)OP(=O)(O)O
8.25	AttenGpKa training set	-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
0.97	AttenGpKa training set	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	AttenGpKa training set	-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	AttenGpKa training set	-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
1.98	AttenGpKa training set	1	0	[NH3+]c1[nH+]cnc2c1[nH+]cn2CCCCP(=O)([O-])[O-],[NH3+]c1nc[nH+]c2c1ncn2CCCCP(=O)([O-])O,Nc1[nH+]cnc2c1ncn2CCCCP(=O)(O)O,[NH3+]c1nc[nH+]c2c1[nH+]cn2CCCCP(=O)([O-])[O-],Nc1ncnc2c1[nH+]cn2CCCCP(=O)(O)O,Nc1nc[nH+]c2c1[nH+]cn2CCCCP(=O)([O-])O,[NH3+]c1ncnc2c1ncn2CCCCP(=O)(O)O,[NH3+]c1[nH+]cnc2c1ncn2CCCCP(=O)([O-])O,Nc1[nH+]c[nH+]c2c1ncn2CCCCP(=O)([O-])O,Nc1nc[nH+]c2c1ncn2CCCCP(=O)(O)O,Nc1[nH+]cnc2c1[nH+]cn2CCCCP(=O)([O-])O,[NH3+]c1[nH+]c[nH+]c2c1ncn2CCCCP(=O)([O-])[O-],[NH3+]c1ncnc2c1[nH+]cn2CCCCP(=O)([O-])O,Nc1[nH+]c[nH+]c2c1[nH+]cn2CCCCP(=O)([O-])[O-],Nc1ncnc2c1ncn2CCCCP(O)(O)=[OH+]	[NH3+]c1ncnc2c1ncn2CCCCP(=O)([O-])O,Nc1nc[nH+]c2c1ncn2CCCCP(=O)([O-])O,[NH3+]c1ncnc2c1[nH+]cn2CCCCP(=O)([O-])[O-],[NH3+]c1[nH+]cnc2c1ncn2CCCCP(=O)([O-])[O-],Nc1[nH+]cnc2c1[nH+]cn2CCCCP(=O)([O-])[O-],[NH3+]c1nc[nH+]c2c1ncn2CCCCP(=O)([O-])[O-],Nc1ncnc2c1ncn2CCCCP(=O)(O)O,Nc1[nH+]c[nH+]c2c1ncn2CCCCP(=O)([O-])[O-],Nc1[nH+]cnc2c1ncn2CCCCP(=O)([O-])O,Nc1ncnc2c1[nH+]cn2CCCCP(=O)([O-])O,Nc1nc[nH+]c2c1[nH+]cn2CCCCP(=O)([O-])[O-]	mol29038	Nc1ncnc2c1ncn2CCCCP(=O)(O)O
4.17	AttenGpKa training set	0	-1	[NH3+]c1ncnc2c1ncn2CCCCP(=O)([O-])O,Nc1nc[nH+]c2c1ncn2CCCCP(=O)([O-])O,[NH3+]c1ncnc2c1[nH+]cn2CCCCP(=O)([O-])[O-],[NH3+]c1[nH+]cnc2c1ncn2CCCCP(=O)([O-])[O-],Nc1[nH+]cnc2c1[nH+]cn2CCCCP(=O)([O-])[O-],[NH3+]c1nc[nH+]c2c1ncn2CCCCP(=O)([O-])[O-],Nc1ncnc2c1ncn2CCCCP(=O)(O)O,Nc1[nH+]c[nH+]c2c1ncn2CCCCP(=O)([O-])[O-],Nc1[nH+]cnc2c1ncn2CCCCP(=O)([O-])O,Nc1ncnc2c1[nH+]cn2CCCCP(=O)([O-])O,Nc1nc[nH+]c2c1[nH+]cn2CCCCP(=O)([O-])[O-]	[NH3+]c1ncnc2c1ncn2CCCCP(=O)([O-])[O-],Nc1nc[nH+]c2c1ncn2CCCCP(=O)([O-])[O-],[NH-]c1ncnc2c1ncn2CCCCP(=O)(O)O,Nc1ncnc2c1ncn2CCC[CH-]P(=O)(O)O,Nc1ncnc2c1ncn2CCCCP(=O)([O-])O,Nc1[nH+]cnc2c1ncn2CCCCP(=O)([O-])[O-],Nc1ncnc2c1[nH+]cn2CCCCP(=O)([O-])[O-]	mol29038	Nc1ncnc2c1ncn2CCCCP(=O)(O)O
7.69	AttenGpKa training set	-1	-2	[NH3+]c1ncnc2c1ncn2CCCCP(=O)([O-])[O-],Nc1nc[nH+]c2c1ncn2CCCCP(=O)([O-])[O-],[NH-]c1ncnc2c1ncn2CCCCP(=O)(O)O,Nc1ncnc2c1ncn2CCC[CH-]P(=O)(O)O,Nc1ncnc2c1ncn2CCCCP(=O)([O-])O,Nc1[nH+]cnc2c1ncn2CCCCP(=O)([O-])[O-],Nc1ncnc2c1[nH+]cn2CCCCP(=O)([O-])[O-]	Nc1ncnc2c1ncn2CCCCP(=O)([O-])[O-],[NH-]c1ncnc2c1ncn2CCC[CH-]P(=O)(O)O,[NH-]c1ncnc2c1ncn2CCCCP(=O)([O-])O,Nc1ncnc2c1ncn2CCC[CH-]P(=O)([O-])O	mol29038	Nc1ncnc2c1ncn2CCCCP(=O)(O)O
0.53	AttenGpKa training set	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	AttenGpKa training set	-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
1.1	AttenGpKa training set	0	-1	O=C(OP(=O)(O)O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	O=C(OP(=O)(O)O)[C@H]([O-])[C@@H](O)[C@H](O)[C@H](O)CO,O=C(OP(=O)(O)O)[C-](O)[C@@H](O)[C@H](O)[C@H](O)CO,O=C(OP(=O)(O)O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C(OP(=O)([O-])O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,O=C(OP(=O)(O)O)[C@H](O)[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C(OP(=O)(O)O)[C@H](O)[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C(OP(=O)(O)O)[C@H](O)[C@@H]([O-])[C@H](O)[C@H](O)CO	mol29039	O=C(OP(=O)(O)O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
6.31	AttenGpKa training set	-1	-2	O=C(OP(=O)(O)O)[C@H]([O-])[C@@H](O)[C@H](O)[C@H](O)CO,O=C(OP(=O)(O)O)[C-](O)[C@@H](O)[C@H](O)[C@H](O)CO,O=C(OP(=O)(O)O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C(OP(=O)([O-])O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,O=C(OP(=O)(O)O)[C@H](O)[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C(OP(=O)(O)O)[C@H](O)[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C(OP(=O)(O)O)[C@H](O)[C@@H]([O-])[C@H](O)[C@H](O)CO	O=C(OP(=O)([O-])O)[C@H](O)[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C(OP(=O)([O-])[O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,O=C(OP(=O)(O)O)[C-](O)[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C(OP(=O)(O)O)[C@H]([O-])[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C(OP(=O)(O)O)[C-](O)[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C(OP(=O)(O)O)[C-](O)[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C(OP(=O)(O)O)[C@H]([O-])[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C(OP(=O)([O-])O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C(OP(=O)([O-])O)[C@H]([O-])[C@@H](O)[C@H](O)[C@H](O)CO,O=C(OP(=O)(O)O)[C@H](O)[C@@H](O)[C@H]([O-])[C@H]([O-])CO,O=C(OP(=O)([O-])O)[C@H](O)[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C(OP(=O)(O)O)[C@H]([O-])[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C(OP(=O)(O)O)[C@H](O)[C@@H](O)[C@H]([O-])[C@H](O)C[O-],O=C(OP(=O)(O)O)[C-](O)[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C(OP(=O)(O)O)[C@H](O)[C@@H]([O-])[C@H](O)[C@H](O)C[O-],O=C(OP(=O)([O-])O)[C-](O)[C@@H](O)[C@H](O)[C@H](O)CO,O=C(OP(=O)(O)O)[C-]([O-])[C@@H](O)[C@H](O)[C@H](O)CO,O=C(OP(=O)(O)O)[C@H](O)[C@@H]([O-])[C@H](O)[C@H]([O-])CO,O=C(OP(=O)(O)O)[C@H](O)[C@@H]([O-])[C@H]([O-])[C@H](O)CO,O=C(OP(=O)([O-])O)[C@H](O)[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C(OP(=O)(O)O)[C@H]([O-])[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C(OP(=O)(O)O)[C@H](O)[C@@H](O)[C@H](O)[C@H]([O-])C[O-]	mol29039	O=C(OP(=O)(O)O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
8.04	AttenGpKa training set	-1	-2	O=P(O)(O)[C-](NCc1ccccc1)c1ccncc1,O=P([O-])([O-])[C@H](NCc1ccccc1)c1cc[nH+]cc1,O=P([O-])([O-])[C@H]([NH2+]Cc1ccccc1)c1ccncc1,O=P([O-])(O)[C@H](NCc1ccccc1)c1ccncc1	O=P([O-])(O)[C-](NCc1ccccc1)c1ccncc1,O=P([O-])([O-])[C@H](NCc1ccccc1)c1ccncc1	mol29040	O=P(O)(O)C(NCc1ccccc1)c1ccncc1
5.29	AttenGpKa training set	0	-1	O=P([O-])(O)[C@H](NCc1ccccc1)c1cc[nH+]cc1,O=P(O)(O)[C@H](NCc1ccccc1)c1ccncc1,O=P([O-])([O-])[C@H]([NH2+]Cc1ccccc1)c1cc[nH+]cc1,O=P([O-])(O)[C@H]([NH2+]Cc1ccccc1)c1ccncc1	O=P(O)(O)[C-](NCc1ccccc1)c1ccncc1,O=P([O-])([O-])[C@H](NCc1ccccc1)c1cc[nH+]cc1,O=P([O-])([O-])[C@H]([NH2+]Cc1ccccc1)c1ccncc1,O=P([O-])(O)[C@H](NCc1ccccc1)c1ccncc1	mol29040	O=P(O)(O)C(NCc1ccccc1)c1ccncc1
3.71	AttenGpKa training set	1	0	O=P(O)(O)[C@H](NCc1ccccc1)c1cc[nH+]cc1,O=P([O-])(O)[C@H]([NH2+]Cc1ccccc1)c1cc[nH+]cc1,O=P(O)(O)[C@H]([NH2+]Cc1ccccc1)c1ccncc1,OP(O)(=[OH+])[C@H](NCc1ccccc1)c1ccncc1	O=P([O-])(O)[C@H](NCc1ccccc1)c1cc[nH+]cc1,O=P(O)(O)[C@H](NCc1ccccc1)c1ccncc1,O=P([O-])([O-])[C@H]([NH2+]Cc1ccccc1)c1cc[nH+]cc1,O=P([O-])(O)[C@H]([NH2+]Cc1ccccc1)c1ccncc1	mol29040	O=P(O)(O)C(NCc1ccccc1)c1ccncc1
8.94	AttenGpKa training set	-1	-2	O=P([O-])([O-])[C@@H](NCc1ccccc1)c1cccc[nH+]1,O=P([O-])([O-])[C@@H]([NH2+]Cc1ccccc1)c1ccccn1,O=P(O)(O)[C-](NCc1ccccc1)c1ccccn1,O=P([O-])(O)[C@@H](NCc1ccccc1)c1ccccn1	O=P([O-])([O-])[C@@H](NCc1ccccc1)c1ccccn1,O=P([O-])(O)[C-](NCc1ccccc1)c1ccccn1	mol29041	O=P(O)(O)C(NCc1ccccc1)c1ccccn1
5.17	AttenGpKa training set	0	-1	O=P([O-])(O)[C@@H](NCc1ccccc1)c1cccc[nH+]1,O=P([O-])(O)[C@@H]([NH2+]Cc1ccccc1)c1ccccn1,O=P([O-])([O-])[C@@H]([NH2+]Cc1ccccc1)c1cccc[nH+]1,O=P(O)(O)[C@@H](NCc1ccccc1)c1ccccn1	O=P([O-])([O-])[C@@H](NCc1ccccc1)c1cccc[nH+]1,O=P([O-])([O-])[C@@H]([NH2+]Cc1ccccc1)c1ccccn1,O=P(O)(O)[C-](NCc1ccccc1)c1ccccn1,O=P([O-])(O)[C@@H](NCc1ccccc1)c1ccccn1	mol29041	O=P(O)(O)C(NCc1ccccc1)c1ccccn1
1.78	AttenGpKa training set	1	0	O=P([O-])(O)[C@@H]([NH2+]Cc1ccccc1)c1cccc[nH+]1,O=P(O)(O)[C@@H](NCc1ccccc1)c1cccc[nH+]1,OP(O)(=[OH+])[C@@H](NCc1ccccc1)c1ccccn1,O=P(O)(O)[C@@H]([NH2+]Cc1ccccc1)c1ccccn1	O=P([O-])(O)[C@@H](NCc1ccccc1)c1cccc[nH+]1,O=P([O-])(O)[C@@H]([NH2+]Cc1ccccc1)c1ccccn1,O=P([O-])([O-])[C@@H]([NH2+]Cc1ccccc1)c1cccc[nH+]1,O=P(O)(O)[C@@H](NCc1ccccc1)c1ccccn1	mol29041	O=P(O)(O)C(NCc1ccccc1)c1ccccn1
6.14	AttenGpKa training set	-1	-2	O=[N+]([O-])c1ccc(Br)c(P(=O)([O-])O)c1	O=[N+]([O-])c1ccc(Br)c(P(=O)([O-])[O-])c1	mol29042	O=[N+]([O-])c1ccc(Br)c(P(=O)(O)O)c1
1.65	AttenGpKa training set	0	-1	O=P(O)(O)c1ccccc1I	O=P([O-])(O)c1ccccc1I	mol29043	O=P(O)(O)c1ccccc1I
7.26	AttenGpKa training set	-1	-2	O=P([O-])(O)c1ccccc1I	O=P([O-])([O-])c1ccccc1I	mol29043	O=P(O)(O)c1ccccc1I
2.06	AttenGpKa training set	1	0	[NH3+]c1ncnc2c1ncn2CCCCCP(=O)(O)O,[NH3+]c1[nH+]cnc2c1ncn2CCCCCP(=O)([O-])O,Nc1[nH+]c[nH+]c2c1ncn2CCCCCP(=O)([O-])O,Nc1[nH+]cnc2c1[nH+]cn2CCCCCP(=O)([O-])O,[NH3+]c1[nH+]cnc2c1[nH+]cn2CCCCCP(=O)([O-])[O-],Nc1[nH+]cnc2c1ncn2CCCCCP(=O)(O)O,[NH3+]c1ncnc2c1[nH+]cn2CCCCCP(=O)([O-])O,Nc1ncnc2c1ncn2CCCCCP(O)(O)=[OH+],Nc1nc[nH+]c2c1ncn2CCCCCP(=O)(O)O,[NH3+]c1nc[nH+]c2c1ncn2CCCCCP(=O)([O-])O,[NH3+]c1[nH+]c[nH+]c2c1ncn2CCCCCP(=O)([O-])[O-],[NH3+]c1nc[nH+]c2c1[nH+]cn2CCCCCP(=O)([O-])[O-],Nc1ncnc2c1[nH+]cn2CCCCCP(=O)(O)O,Nc1[nH+]c[nH+]c2c1[nH+]cn2CCCCCP(=O)([O-])[O-],Nc1nc[nH+]c2c1[nH+]cn2CCCCCP(=O)([O-])O	[NH3+]c1ncnc2c1ncn2CCCCCP(=O)([O-])O,Nc1[nH+]c[nH+]c2c1ncn2CCCCCP(=O)([O-])[O-],[NH3+]c1nc[nH+]c2c1ncn2CCCCCP(=O)([O-])[O-],[NH3+]c1ncnc2c1[nH+]cn2CCCCCP(=O)([O-])[O-],Nc1nc[nH+]c2c1[nH+]cn2CCCCCP(=O)([O-])[O-],Nc1[nH+]cnc2c1[nH+]cn2CCCCCP(=O)([O-])[O-],Nc1ncnc2c1[nH+]cn2CCCCCP(=O)([O-])O,Nc1nc[nH+]c2c1ncn2CCCCCP(=O)([O-])O,Nc1[nH+]cnc2c1ncn2CCCCCP(=O)([O-])O,[NH3+]c1[nH+]cnc2c1ncn2CCCCCP(=O)([O-])[O-],Nc1ncnc2c1ncn2CCCCCP(=O)(O)O	mol29044	Nc1ncnc2c1ncn2CCCCCP(=O)(O)O
4.17	AttenGpKa training set	0	-1	[NH3+]c1ncnc2c1ncn2CCCCCP(=O)([O-])O,Nc1[nH+]c[nH+]c2c1ncn2CCCCCP(=O)([O-])[O-],[NH3+]c1nc[nH+]c2c1ncn2CCCCCP(=O)([O-])[O-],[NH3+]c1ncnc2c1[nH+]cn2CCCCCP(=O)([O-])[O-],Nc1nc[nH+]c2c1[nH+]cn2CCCCCP(=O)([O-])[O-],Nc1[nH+]cnc2c1[nH+]cn2CCCCCP(=O)([O-])[O-],Nc1ncnc2c1[nH+]cn2CCCCCP(=O)([O-])O,Nc1nc[nH+]c2c1ncn2CCCCCP(=O)([O-])O,Nc1[nH+]cnc2c1ncn2CCCCCP(=O)([O-])O,[NH3+]c1[nH+]cnc2c1ncn2CCCCCP(=O)([O-])[O-],Nc1ncnc2c1ncn2CCCCCP(=O)(O)O	Nc1[nH+]cnc2c1ncn2CCCCCP(=O)([O-])[O-],Nc1ncnc2c1ncn2CCCCCP(=O)([O-])O,Nc1ncnc2c1ncn2CCCC[CH-]P(=O)(O)O,Nc1nc[nH+]c2c1ncn2CCCCCP(=O)([O-])[O-],Nc1ncnc2c1[nH+]cn2CCCCCP(=O)([O-])[O-],[NH3+]c1ncnc2c1ncn2CCCCCP(=O)([O-])[O-],[NH-]c1ncnc2c1ncn2CCCCCP(=O)(O)O	mol29044	Nc1ncnc2c1ncn2CCCCCP(=O)(O)O
7.75	AttenGpKa training set	-1	-2	Nc1[nH+]cnc2c1ncn2CCCCCP(=O)([O-])[O-],Nc1ncnc2c1ncn2CCCCCP(=O)([O-])O,Nc1ncnc2c1ncn2CCCC[CH-]P(=O)(O)O,Nc1nc[nH+]c2c1ncn2CCCCCP(=O)([O-])[O-],Nc1ncnc2c1[nH+]cn2CCCCCP(=O)([O-])[O-],[NH3+]c1ncnc2c1ncn2CCCCCP(=O)([O-])[O-],[NH-]c1ncnc2c1ncn2CCCCCP(=O)(O)O	[NH-]c1ncnc2c1ncn2CCCC[CH-]P(=O)(O)O,Nc1ncnc2c1ncn2CCCCCP(=O)([O-])[O-],Nc1ncnc2c1ncn2CCCC[CH-]P(=O)([O-])O,[NH-]c1ncnc2c1ncn2CCCCCP(=O)([O-])O	mol29044	Nc1ncnc2c1ncn2CCCCCP(=O)(O)O
4.58	AttenGpKa training set	0	-1	CCCC[C@@H](CC)C[P@](=O)(O)C[C@@H](CC)CCCC	CCCC[C@@H](CC)C[P@](=O)([O-])C[C@@H](CC)CCCC,CCCC[C@H]([CH-][P@](=O)(O)C[C@@H](CC)CCCC)CC	mol29045	CCCCC(CC)CP(=O)(O)CC(CC)CCCC
3.93	AttenGpKa training set	0	-1	C[C@H](CC(C)(C)C)C[P@](=O)(O)C[C@@H](C)CC(C)(C)C	C[C@H](CC(C)(C)C)C[P@](=O)(O)[CH-][C@@H](C)CC(C)(C)C,C[C@H](CC(C)(C)C)C[P@](=O)([O-])C[C@@H](C)CC(C)(C)C	mol29046	CC(CC(C)(C)C)CP(=O)(O)CC(C)CC(C)(C)C
5.6	AttenGpKa training set	-1	-2	[NH3+][C@@H](Cc1ccc(C(F)(F)P(=O)([O-])[O-])cc1)C(=O)O,[NH3+][C@@H](Cc1ccc(C(F)(F)P(=O)([O-])O)cc1)C(=O)[O-],N[C@@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)[O-],N[C@@H](Cc1ccc(C(F)(F)P(=O)([O-])O)cc1)C(=O)O	N[C@@H](Cc1ccc(C(F)(F)P(=O)([O-])[O-])cc1)C(=O)O,N[C@@H](Cc1ccc(C(F)(F)P(=O)([O-])O)cc1)C(=O)[O-],[NH3+][C@@H](Cc1ccc(C(F)(F)P(=O)([O-])[O-])cc1)C(=O)[O-]	mol29047	N[C@@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)O
3.0	AttenGpKa training set	2	1	Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/CCC[NH3+])c1O,Cc1[nH+]cc(COP(=O)(O)O)c(/C=[NH+]/CCCN)c1O,Cc1ncc(COP(O)(O)=[OH+])c(/C=N/CCC[NH3+])c1O,Cc1[nH+]cc(COP(=O)(O)O)c(/C=[NH+]/CCC[NH3+])c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=[NH+]/CCC[NH3+])c1O,Cc1ncc(COP(O)(O)=[OH+])c(/C=[NH+]/CCCN)c1O,Cc1[nH+]cc(COP(O)(O)=[OH+])c(/C=N/CCCN)c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=[NH+]/CCC[NH3+])c1O	Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/CCC[NH3+])c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(/C=[NH+]/CCC[NH3+])c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/CCC[NH3+])c1O,Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/CCCN)c1O,Cc1[nH+]cc(COP(=O)(O)O)c(/C=[NH+]/CCCN)c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=[NH+]/CCCN)c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=[NH+]/CCCN)c1O,Cc1ncc(COP(O)(O)=[OH+])c(/C=N/CCCN)c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/CCC[NH3+])c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC[NH3+])c1O,Cc1ncc(COP(=O)(O)O)c(/C=N/CCC[NH3+])c1O,Cc1ncc(COP(=O)(O)O)c(/C=[NH+]/CCC[NH3+])c1[O-]	mol29048	Cc1ncc(COP(=O)(O)O)c(/C=N/CCCN)c1O
5.4	AttenGpKa training set	1	0	Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/CCC[NH3+])c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(/C=[NH+]/CCC[NH3+])c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/CCC[NH3+])c1O,Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/CCCN)c1O,Cc1[nH+]cc(COP(=O)(O)O)c(/C=[NH+]/CCCN)c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=[NH+]/CCCN)c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=[NH+]/CCCN)c1O,Cc1ncc(COP(O)(O)=[OH+])c(/C=N/CCCN)c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/CCC[NH3+])c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC[NH3+])c1O,Cc1ncc(COP(=O)(O)O)c(/C=N/CCC[NH3+])c1O,Cc1ncc(COP(=O)(O)O)c(/C=[NH+]/CCC[NH3+])c1[O-]	Cc1ncc(COP(=O)(O)O)c(/C=[NH+]/CCCN)c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=N/CCC[NH3+])c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=N/CCC[NH3+])c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=[NH+]/CCCN)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC[NH3+])c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC[NH3+])c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=N/CCCN)c1O,Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/CCCN)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/CCCN)c1O,Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/CCC[NH3+])c1[O-],Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/CCCN)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/CCC[NH3+])c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/CCCN)c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/CCC[NH3+])c1[O-]	mol29048	Cc1ncc(COP(=O)(O)O)c(/C=N/CCCN)c1O
11.1	AttenGpKa training set	-2	-3	Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC[NH3+])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCCN)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/CCCN)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCCN)c1O,Cc1ncc(COP(=O)([O-])O)c(/C=N/CCCN)c1[O-]	Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCCN)c1[O-]	mol29048	Cc1ncc(COP(=O)(O)O)c(/C=N/CCCN)c1O
5.55	AttenGpKa training set	1	0	Cc1[nH+]cc(COP(=O)([O-])O)c(C2NCCC[NH2+]2)c1O,Cc1[nH+]cc(COP(=O)(O)O)c(C2NCCCN2)c1O,Cc1ncc(COP(=O)(O)O)c(C2[NH2+]CCC[NH2+]2)c1[O-],Cc1ncc(COP(=O)(O)O)c(C2NCCC[NH2+]2)c1O,Cc1[nH+]cc(COP(=O)(O)O)c(C2NCCC[NH2+]2)c1[O-],Cc1ncc(COP(=O)([O-])O)c(C2[NH2+]CCC[NH2+]2)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(C2[NH2+]CCC[NH2+]2)c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(C2[NH2+]CCC[NH2+]2)c1[O-],Cc1ncc(COP(O)(O)=[OH+])c(C2NCCCN2)c1O	Cc1[nH+]cc(COP(=O)([O-])O)c(C2NCCC[NH2+]2)c1[O-],Cc1ncc(COP(=O)([O-])O)c(C2NCCC[NH2+]2)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(C2[NH2+]CCC[NH2+]2)c1[O-],Cc1[nH+]cc(COP(=O)(O)O)c(C2NCCCN2)c1[O-],Cc1ncc(COP(=O)(O)O)c(C2NCCC[NH2+]2)c1[O-],Cc1ncc(COP(=O)([O-])O)c(C2[NH2+]CCC[NH2+]2)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(C2NCCC[NH2+]2)c1O,Cc1ncc(COP(=O)([O-])[O-])c(C2[NH2+]CCC[NH2+]2)c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(C2NCCCN2)c1O,Cc1ncc(COP(=O)(O)O)c(C2NCCCN2)c1O	mol29049	Cc1ncc(COP(=O)(O)O)c(C2NCCCN2)c1O
9.14	AttenGpKa training set	-2	-3	Cc1ncc(COP(=O)([O-])O)c(C2NCCCN2)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(C2NCCCN2)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(C2NCCC[NH2+]2)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(C2NCCCN2)c1O	Cc1ncc(COP(=O)([O-])[O-])c(C2NCCCN2)c1[O-]	mol29049	Cc1ncc(COP(=O)(O)O)c(C2NCCCN2)c1O
11.08	AttenGpKa training set	-2	-3	Cc1ncc(COP(=O)([O-])O)c(C2NCCCN2)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(C2NCCCN2)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(C2NCCC[NH2+]2)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(C2NCCCN2)c1O	Cc1ncc(COP(=O)([O-])[O-])c(C2NCCCN2)c1[O-]	mol29049	Cc1ncc(COP(=O)(O)O)c(C2NCCCN2)c1O
3.52	AttenGpKa training set	0	-1	C[C@H](CC(C)(C)C)C[P@@](O)(=S)C[C@@H](C)CC(C)(C)C	""	mol29050	CC(CC(C)(C)C)CP(O)(=S)CC(C)CC(C)(C)C
3.3	AttenGpKa training set	0	-1	CCCC[C@H](CC)CO[P@@](=O)(O)C[C@@H](CC)CCCC	CCCC[C@H](CC)CO[P@@](=O)([O-])C[C@@H](CC)CCCC,CCCC[C@@H]([CH-][P@](=O)(O)OC[C@@H](CC)CCCC)CC	mol29051	CCCCC(CC)COP(=O)(O)CC(CC)CCCC
-0.12	AttenGpKa training set	0	-1	O=P(O)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1	O=P([O-])(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1	mol11764	O=P(O)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1
3.02	AttenGpKa training set	0	-1	Cc1[nH+]cc(COP(=O)([O-])O)c(/C=[NH+]/[C@@H](C)C(=O)[O-])c1O,Cc1ncc(COP(=O)(O)O)c(/C=[NH+]/[C@@H](C)C(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/[C@@H](C)C(=O)O)c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=N/[C@@H](C)C(=O)O)c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=[NH+]/[C@@H](C)C(=O)O)c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=[NH+]/[C@@H](C)C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)(O)O)c(/C=[NH+]/[C@@H](C)C(=O)[O-])c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/[C@@H](C)C(=O)O)c1O,Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/[C@@H](C)C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/[C@@H](C)C(=O)O)c1O,Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/[C@@H](C)C(=O)O)c1O	Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/[C@@H](C)C(=O)[O-])c1O,Cc1ncc(COP(=O)([O-])O)c(/C=N/[C@@H](C)C(=O)O)c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=[NH+]/[C@@H](C)C(=O)[O-])c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/[C@@H](C)C(=O)O)c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=N/[C@@H](C)C(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/[C@@H](C)C(=O)O)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/[C@@H](C)C(=O)O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/[C@@H](C)C(=O)O)c1O,Cc1ncc(COP(=O)(O)O)c(/C=[NH+]/[C@@H](C)C(=O)[O-])c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/[C@@H](C)C(=O)[O-])c1O,Cc1ncc(COP(=O)(O)O)c(/C=N/[C@@H](C)C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/[C@@H](C)C(=O)O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/[C@@H](C)C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/[C@@H](C)C(=O)[O-])c1[O-]	mol29052	Cc1ncc(COP(=O)(O)O)c(/C=N/C(C)C(=O)O)c1O
5.44	AttenGpKa training set	-1	-2	Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/[C@@H](C)C(=O)[O-])c1O,Cc1ncc(COP(=O)([O-])O)c(/C=N/[C@@H](C)C(=O)O)c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=[NH+]/[C@@H](C)C(=O)[O-])c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/[C@@H](C)C(=O)O)c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=N/[C@@H](C)C(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/[C@@H](C)C(=O)O)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/[C@@H](C)C(=O)O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/[C@@H](C)C(=O)O)c1O,Cc1ncc(COP(=O)(O)O)c(/C=[NH+]/[C@@H](C)C(=O)[O-])c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/[C@@H](C)C(=O)[O-])c1O,Cc1ncc(COP(=O)(O)O)c(/C=N/[C@@H](C)C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/[C@@H](C)C(=O)O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/[C@@H](C)C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/[C@@H](C)C(=O)[O-])c1[O-]	Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/[C@@H](C)C(=O)[O-])c1O,Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/[C@@H](C)C(=O)[O-])c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/[C@@H](C)C(=O)O)c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=N/[C@@H](C)C(=O)[O-])c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/[C@@H](C)C(=O)[O-])c1O,Cc1ncc(COP(=O)([O-])O)c(/C=N/[C@@H](C)C(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/[C@@H](C)C(=O)[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/[C@@H](C)C(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/[C@@H](C)C(=O)[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/[C@@H](C)C(=O)O)c1O,Cc1ncc(COP(=O)([O-])O)c(/C=N/[C@@H](C)C(=O)[O-])c1O	mol29052	Cc1ncc(COP(=O)(O)O)c(/C=N/C(C)C(=O)O)c1O
6.57	AttenGpKa training set	-1	-2	Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/[C@@H](C)C(=O)[O-])c1O,Cc1ncc(COP(=O)([O-])O)c(/C=N/[C@@H](C)C(=O)O)c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=[NH+]/[C@@H](C)C(=O)[O-])c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/[C@@H](C)C(=O)O)c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=N/[C@@H](C)C(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/[C@@H](C)C(=O)O)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/[C@@H](C)C(=O)O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/[C@@H](C)C(=O)O)c1O,Cc1ncc(COP(=O)(O)O)c(/C=[NH+]/[C@@H](C)C(=O)[O-])c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/[C@@H](C)C(=O)[O-])c1O,Cc1ncc(COP(=O)(O)O)c(/C=N/[C@@H](C)C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/[C@@H](C)C(=O)O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/[C@@H](C)C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/[C@@H](C)C(=O)[O-])c1[O-]	Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/[C@@H](C)C(=O)[O-])c1O,Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/[C@@H](C)C(=O)[O-])c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/[C@@H](C)C(=O)O)c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=N/[C@@H](C)C(=O)[O-])c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/[C@@H](C)C(=O)[O-])c1O,Cc1ncc(COP(=O)([O-])O)c(/C=N/[C@@H](C)C(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/[C@@H](C)C(=O)[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/[C@@H](C)C(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/[C@@H](C)C(=O)[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/[C@@H](C)C(=O)O)c1O,Cc1ncc(COP(=O)([O-])O)c(/C=N/[C@@H](C)C(=O)[O-])c1O	mol29052	Cc1ncc(COP(=O)(O)O)c(/C=N/C(C)C(=O)O)c1O
11.78	AttenGpKa training set	-3	-4	Cc1ncc(COP(=O)([O-])[O-])c(/C=N/[C@@H](C)C(=O)O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=N/[C@@H](C)C(=O)[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/[C@@H](C)C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/[C@@H](C)C(=O)[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/[C@@H](C)C(=O)[O-])c1[O-]	Cc1ncc(COP(=O)([O-])[O-])c(/C=N/[C@@H](C)C(=O)[O-])c1[O-]	mol29052	Cc1ncc(COP(=O)(O)O)c(/C=N/C(C)C(=O)O)c1O
2.74	AttenGpKa training set	-1	-2	O=[P@@]1(O)O[P@](=O)([O-])O[P@@](=O)(O)O[P@](=O)(O)O1	O=[P@@]1([O-])O[P@@](=O)([O-])O[P@@](=O)(O)O[P@@](=O)(O)O1,O=[P@]1([O-])O[P@](=O)(O)O[P@@](=O)([O-])O[P@@](=O)(O)O1	mol29053	O=P1(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O1
3.16	AttenGpKa training set	0	-1	C[C@H](CC(C)(C)C)C[P@](=S)(S)C[C@@H](C)CC(C)(C)C	""	mol29054	CC(CC(C)(C)C)CP(=S)(S)CC(C)CC(C)(C)C
2.35	AttenGpKa training set	0	-1	CCCC[C@@H](CC)COP(=O)(O)OC[C@H](CC)CCCC	CCCC[C@@H](CC)COP(=O)([O-])OC[C@H](CC)CCCC	mol12096	CCCCC(CC)COP(=O)(O)OCC(CC)CCCC
3.85	AttenGpKa training set	0	-1	O=P(O)(O)C(c1ccccc1)(c1ccccc1)c1ccccc1	O=P([O-])(O)C(c1ccccc1)(c1ccccc1)c1ccccc1	mol29055	O=P(O)(O)C(c1ccccc1)(c1ccccc1)c1ccccc1
9.0	AttenGpKa training set	-1	-2	O=P([O-])(O)C(c1ccccc1)(c1ccccc1)c1ccccc1	O=P([O-])([O-])C(c1ccccc1)(c1ccccc1)c1ccccc1	mol29055	O=P(O)(O)C(c1ccccc1)(c1ccccc1)c1ccccc1
6.9	AttenGpKa training set	-1	-2	[NH3+][C@@H](Cc1c(F)c(F)c(CP(=O)([O-])O)c(F)c1F)C(=O)[O-],N[C@@H](Cc1c(F)c(F)c([CH-]P(=O)(O)O)c(F)c1F)C(=O)O,[NH3+][C@@H](Cc1c(F)c(F)c(CP(=O)([O-])[O-])c(F)c1F)C(=O)O,N[C@@H](Cc1c(F)c(F)c(CP(=O)(O)O)c(F)c1F)C(=O)[O-],N[C@@H](Cc1c(F)c(F)c(CP(=O)([O-])O)c(F)c1F)C(=O)O	N[C@@H](Cc1c(F)c(F)c(CP(=O)([O-])O)c(F)c1F)C(=O)[O-],N[C@@H](Cc1c(F)c(F)c([CH-]P(=O)(O)O)c(F)c1F)C(=O)[O-],N[C@@H](Cc1c(F)c(F)c(CP(=O)([O-])[O-])c(F)c1F)C(=O)O,[NH3+][C@@H](Cc1c(F)c(F)c(CP(=O)([O-])[O-])c(F)c1F)C(=O)[O-],N[C@@H](Cc1c(F)c(F)c([CH-]P(=O)([O-])O)c(F)c1F)C(=O)O	mol29058	N[C@@H](Cc1c(F)c(F)c(CP(=O)(O)O)c(F)c1F)C(=O)O
1.52	AttenGpKa training set	0	-1	O=P(O)(O)OC[C@@H]1O[C@@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O	O=P([O-])(O)OC[C@@H]1O[C@@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O,O=P(O)(O)OC[C@@H]1O[C@@]([O-])(COP(=O)(O)O)[C@@H](O)[C@@H]1O,O=P([O-])(O)OC[C@]1(O)O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O,O=P(O)(O)OC[C@@H]1O[C@@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1[O-],O=P(O)(O)OC[C@@H]1O[C@@](O)(COP(=O)(O)O)[C@@H]([O-])[C@@H]1O	mol29059	O=P(O)(O)OCC1OC(O)(COP(=O)(O)O)C(O)C1O
6.31	AttenGpKa training set	-2	-3	O=P(O)(O)OC[C@@H]1O[C@@]([O-])(COP(=O)(O)O)[C@@H](O)[C@@H]1[O-],O=P([O-])([O-])OC[C@]1(O)O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O,O=P([O-])(O)OC[C@]1([O-])O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O,O=P([O-])(O)OC[C@@H]1O[C@@](O)(COP(=O)(O)O)[C@@H]([O-])[C@@H]1O,O=P([O-])([O-])OC[C@@H]1O[C@@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O,O=P(O)(O)OC[C@@H]1O[C@@](O)(COP(=O)(O)O)[C@@H]([O-])[C@@H]1[O-],O=P([O-])(O)OC[C@@H]1O[C@@](O)(COP(=O)([O-])O)[C@@H](O)[C@@H]1O,O=P([O-])(O)OC[C@]1(O)O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]1[O-],O=P([O-])(O)OC[C@@H]1O[C@@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1[O-],O=P([O-])(O)OC[C@]1(O)O[C@@H](COP(=O)(O)O)[C@@H]([O-])[C@@H]1O,O=P([O-])(O)OC[C@@H]1O[C@@]([O-])(COP(=O)(O)O)[C@@H](O)[C@@H]1O,O=P(O)(O)OC[C@@H]1O[C@@]([O-])(COP(=O)(O)O)[C@@H]([O-])[C@@H]1O	O=P([O-])(O)OC[C@@H]1O[C@@]([O-])(COP(=O)(O)O)[C@@H]([O-])[C@@H]1O,O=P([O-])([O-])OC[C@]1(O)O[C@@H](COP(=O)(O)O)[C@@H]([O-])[C@@H]1O,O=P([O-])(O)OC[C@@H]1O[C@@]([O-])(COP(=O)(O)O)[C@@H](O)[C@@H]1[O-],O=P(O)(O)OC[C@@H]1O[C@@]([O-])(COP(=O)(O)O)[C@@H]([O-])[C@@H]1[O-],O=P([O-])(O)OC[C@]1(O)O[C@@H](COP(=O)(O)O)[C@@H]([O-])[C@@H]1[O-],O=P([O-])([O-])OC[C@]1([O-])O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O,O=P([O-])(O)OC[C@@H]1O[C@@](O)(COP(=O)([O-])O)[C@@H](O)[C@@H]1[O-],O=P([O-])(O)OC[C@@H]1O[C@@]([O-])(COP(=O)([O-])O)[C@@H](O)[C@@H]1O,O=P([O-])([O-])OC[C@@H]1O[C@@](O)(COP(=O)([O-])O)[C@@H](O)[C@@H]1O,O=P([O-])([O-])OC[C@]1(O)O[C@@H](COP(=O)([O-])O)[C@@H](O)[C@@H]1O,O=P([O-])([O-])OC[C@]1(O)O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]1[O-],O=P([O-])(O)OC[C@]1([O-])O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]1[O-],O=P([O-])([O-])OC[C@@H]1O[C@@](O)(COP(=O)(O)O)[C@@H]([O-])[C@@H]1O,O=P([O-])(O)OC[C@@H]1O[C@@](O)(COP(=O)(O)O)[C@@H]([O-])[C@@H]1[O-],O=P([O-])(O)OC[C@@H]1O[C@@](O)(COP(=O)([O-])O)[C@@H]([O-])[C@@H]1O,O=P([O-])([O-])OC[C@@H]1O[C@@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1[O-],O=P([O-])(O)OC[C@]1([O-])O[C@@H](COP(=O)(O)O)[C@@H]([O-])[C@@H]1O,O=P([O-])([O-])OC[C@@H]1O[C@@]([O-])(COP(=O)(O)O)[C@@H](O)[C@@H]1O	mol29059	O=P(O)(O)OCC1OC(O)(COP(=O)(O)O)C(O)C1O
3.8	AttenGpKa training set	0	-1	Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol21066	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
6.06	AttenGpKa training set	-1	-2	[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol21066	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
3.74	AttenGpKa training set	0	-1	Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol21066	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
2.4	AttenGpKa training set	1	0	O=P([O-])(O)OC[C@H]1O[C@@H](n2c[nH+]c3c(O)nc[nH+]c32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)nc[nH+]c32)[C@H](O)[C@@H]1O,O=P([O-])([O-])OC[C@H]1O[C@@H](n2c[nH+]c3c(O)[nH+]c[nH+]c32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)[nH+]cnc32)[C@H](O)[C@@H]1O,O=P([O-])(O)OC[C@H]1O[C@@H](n2cnc3c(O)[nH+]c[nH+]c32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2c[nH+]c3c(O)ncnc32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2c[nH+]c3c([O-])nc[nH+]c32)[C@H](O)[C@@H]1O,O=P([O-])(O)OC[C@H]1O[C@@H](n2c[nH+]c3c(O)[nH+]cnc32)[C@H](O)[C@@H]1O	O=P([O-])(O)OC[C@H]1O[C@@H](n2cnc3c(O)[nH+]cnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])OC[C@H]1O[C@@H](n2c[nH+]c3c(O)nc[nH+]c32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2c[nH+]c3c([O-])ncnc32)[C@H](O)[C@@H]1O,O=P([O-])(O)OC[C@H]1O[C@@H](n2c[nH+]c3c(O)ncnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])OC[C@H]1O[C@@H](n2c[nH+]c3c(O)[nH+]cnc32)[C@H](O)[C@@H]1O,O=P([O-])(O)OC[C@H]1O[C@@H](n2c[nH+]c3c([O-])nc[nH+]c32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c([O-])nc[nH+]c32)[C@H](O)[C@@H]1O,O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c(O)[nH+]c[nH+]c32)[C@H](O)[C@@H]1O,O=P([O-])(O)OC[C@H]1O[C@@H](n2cnc3c(O)nc[nH+]c32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O	mol11464	O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O
6.4	AttenGpKa training set	-1	-2	O=P([O-])([O-])OC[C@H]1O[C@@H](n2c[nH+]c3c(O)ncnc32)[C@H](O)[C@@H]1O,O=P([O-])(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,O=P([O-])(O)OC[C@H]1O[C@@H](n2c[nH+]c3c([O-])ncnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])OC[C@H]1O[C@@H](n2c[nH+]c3c([O-])nc[nH+]c32)[C@H](O)[C@@H]1O,O=P([O-])(O)OC[C@H]1O[C@@H](n2cnc3c([O-])nc[nH+]c32)[C@H](O)[C@@H]1O,O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c(O)[nH+]cnc32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c(O)nc[nH+]c32)[C@H](O)[C@@H]1O	O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,O=P([O-])(O)OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])nc[nH+]c32)[C@H](O)[C@@H]1O,O=P([O-])([O-])OC[C@H]1O[C@@H](n2c[nH+]c3c([O-])ncnc32)[C@H](O)[C@@H]1O	mol11464	O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O
0.45	AttenGpKa training set	2	1	O=P([O-])(O)OC[C@H]1O[C@@H](n2c[nH+]c3c(O)[nH+]c[nH+]c32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2c[nH+]c3c(O)[nH+]cnc32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2c[nH+]c3c(O)nc[nH+]c32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)[nH+]c[nH+]c32)[C@H](O)[C@@H]1O	O=P([O-])(O)OC[C@H]1O[C@@H](n2c[nH+]c3c(O)nc[nH+]c32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)nc[nH+]c32)[C@H](O)[C@@H]1O,O=P([O-])([O-])OC[C@H]1O[C@@H](n2c[nH+]c3c(O)[nH+]c[nH+]c32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)[nH+]cnc32)[C@H](O)[C@@H]1O,O=P([O-])(O)OC[C@H]1O[C@@H](n2cnc3c(O)[nH+]c[nH+]c32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2c[nH+]c3c(O)ncnc32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2c[nH+]c3c([O-])nc[nH+]c32)[C@H](O)[C@@H]1O,O=P([O-])(O)OC[C@H]1O[C@@H](n2c[nH+]c3c(O)[nH+]cnc32)[C@H](O)[C@@H]1O	mol11464	O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O
1.3	AttenGpKa training set	2	1	O=P([O-])(O)OC[C@H]1O[C@@H](n2c[nH+]c3c(O)[nH+]c[nH+]c32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2c[nH+]c3c(O)[nH+]cnc32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2c[nH+]c3c(O)nc[nH+]c32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)[nH+]c[nH+]c32)[C@H](O)[C@@H]1O	O=P([O-])(O)OC[C@H]1O[C@@H](n2c[nH+]c3c(O)nc[nH+]c32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)nc[nH+]c32)[C@H](O)[C@@H]1O,O=P([O-])([O-])OC[C@H]1O[C@@H](n2c[nH+]c3c(O)[nH+]c[nH+]c32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)[nH+]cnc32)[C@H](O)[C@@H]1O,O=P([O-])(O)OC[C@H]1O[C@@H](n2cnc3c(O)[nH+]c[nH+]c32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2c[nH+]c3c(O)ncnc32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2c[nH+]c3c([O-])nc[nH+]c32)[C@H](O)[C@@H]1O,O=P([O-])(O)OC[C@H]1O[C@@H](n2c[nH+]c3c(O)[nH+]cnc32)[C@H](O)[C@@H]1O	mol11464	O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O
6.22	AttenGpKa training set	-1	-2	O=P([O-])([O-])OC[C@H]1O[C@@H](n2c[nH+]c3c(O)ncnc32)[C@H](O)[C@@H]1O,O=P([O-])(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,O=P([O-])(O)OC[C@H]1O[C@@H](n2c[nH+]c3c([O-])ncnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])OC[C@H]1O[C@@H](n2c[nH+]c3c([O-])nc[nH+]c32)[C@H](O)[C@@H]1O,O=P([O-])(O)OC[C@H]1O[C@@H](n2cnc3c([O-])nc[nH+]c32)[C@H](O)[C@@H]1O,O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c(O)[nH+]cnc32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c(O)nc[nH+]c32)[C@H](O)[C@@H]1O	O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,O=P([O-])(O)OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])nc[nH+]c32)[C@H](O)[C@@H]1O,O=P([O-])([O-])OC[C@H]1O[C@@H](n2c[nH+]c3c([O-])ncnc32)[C@H](O)[C@@H]1O	mol11464	O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O
9.02	AttenGpKa training set	-2	-3	O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,O=P([O-])(O)OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])nc[nH+]c32)[C@H](O)[C@@H]1O,O=P([O-])([O-])OC[C@H]1O[C@@H](n2c[nH+]c3c([O-])ncnc32)[C@H](O)[C@@H]1O	O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1O	mol11464	O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O
5.49	AttenGpKa training set	0	-1	CCCCCC[C@@H](CC[C@H](CC)CCCC)O[P@](=O)(O)C(C)C	CCCCCC[C@@H](CC[C@H](CC)CCCC)O[P@](=O)(O)[C-](C)C,CCCCCC[C@@H](CC[C@H](CC)CCCC)O[P@](=O)([O-])C(C)C	mol29061	CCCCCCC(CCC(CC)CCCC)OP(=O)(O)C(C)C
4.0	AttenGpKa training set	1	0	Cc1[nH+]cc(COP(=O)([O-])O)c(/C=[NH+]/CCCC[C@H]([NH3+])C(=O)[O-])c1O,Cc1ncc(COP(=O)(O)O)c(/C=[NH+]/CCCC[C@H](N)C(=O)O)c1O,Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/CCCC[C@H]([NH3+])C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)(O)O)c(/C=[NH+]/CCCC[C@H](N)C(=O)[O-])c1O,Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/CCCC[C@H]([NH3+])C(=O)O)c1O,Cc1ncc(COP(O)(O)=[OH+])c(/C=N/CCCC[C@H](N)C(=O)O)c1O,Cc1ncc(COP(=O)(O)O)c(/C=[NH+]/CCCC[C@H]([NH3+])C(=O)O)c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=N/CCCC[C@H]([NH3+])C(=O)O)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/CCCC[C@H]([NH3+])C(=O)O)c1O,Cc1[nH+]cc(COP(=O)(O)O)c(/C=[NH+]/CCCC[C@H](N)C(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/CCCC[C@H]([NH3+])C(=O)O)c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=N/CCCC[C@H](N)C(O)=[OH+])c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/CCCC[C@H]([NH3+])C(=O)O)c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=[NH+]/CCCC[C@H](N)C(=O)O)c1O,Cc1[nH+]cc(COP(=O)(O)O)c(/C=[NH+]/CCCC[C@H]([NH3+])C(=O)[O-])c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=[NH+]/CCCC[C@H]([NH3+])C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/CCCC[C@H](N)C(=O)O)c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=[NH+]/CCCC[C@H]([NH3+])C(=O)O)c1[O-]	Cc1[nH+]cc(COP(=O)([O-])O)c(/C=[NH+]/CCCC[C@H](N)C(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(/C=[NH+]/CCCC[C@H]([NH3+])C(=O)[O-])c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=[NH+]/CCCC[C@H](N)C(=O)O)c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=N/CCCC[C@H]([NH3+])C(=O)[O-])c1O,Cc1ncc(COP(=O)(O)O)c(/C=N/CCCC[C@H](N)C(=O)O)c1O,Cc1ncc(COP(=O)([O-])O)c(/C=N/CCCC[C@H]([NH3+])C(=O)O)c1O,Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/CCCC[C@H]([NH3+])C(=O)[O-])c1O,Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/CCCC[C@H]([NH3+])C(=O)O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/CCCC[C@H](N)C(=O)O)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/CCCC[C@H]([NH3+])C(=O)O)c1O,Cc1ncc(COP(=O)(O)O)c(/C=[NH+]/CCCC[C@H]([NH3+])C(=O)[O-])c1[O-],Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/CCCC[C@H](N)C(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/CCCC[C@H]([NH3+])C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/CCCC[C@H]([NH3+])C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/CCCC[C@H](N)C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/CCCC[C@H]([NH3+])C(=O)O)c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=N/CCCC[C@H]([NH3+])C(=O)O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCCC[C@H]([NH3+])C(=O)O)c1O,Cc1[nH+]cc(COP(=O)(O)O)c(/C=[NH+]/CCCC[C@H](N)C(=O)[O-])c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=[NH+]/CCCC[C@H](N)C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/CCCC[C@H](N)C(=O)O)c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/CCCC[C@H]([NH3+])C(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/CCCC[C@H]([NH3+])C(=O)[O-])c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(/C=[NH+]/CCCC[C@H](N)C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/CCCC[C@H](N)C(=O)O)c1O	mol29063	Cc1ncc(COP(=O)(O)O)c(/C=N/CCCCC(N)C(=O)O)c1O
6.4	AttenGpKa training set	0	-1	Cc1[nH+]cc(COP(=O)([O-])O)c(/C=[NH+]/CCCC[C@H](N)C(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(/C=[NH+]/CCCC[C@H]([NH3+])C(=O)[O-])c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=[NH+]/CCCC[C@H](N)C(=O)O)c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=N/CCCC[C@H]([NH3+])C(=O)[O-])c1O,Cc1ncc(COP(=O)(O)O)c(/C=N/CCCC[C@H](N)C(=O)O)c1O,Cc1ncc(COP(=O)([O-])O)c(/C=N/CCCC[C@H]([NH3+])C(=O)O)c1O,Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/CCCC[C@H]([NH3+])C(=O)[O-])c1O,Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/CCCC[C@H]([NH3+])C(=O)O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/CCCC[C@H](N)C(=O)O)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/CCCC[C@H]([NH3+])C(=O)O)c1O,Cc1ncc(COP(=O)(O)O)c(/C=[NH+]/CCCC[C@H]([NH3+])C(=O)[O-])c1[O-],Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/CCCC[C@H](N)C(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/CCCC[C@H]([NH3+])C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/CCCC[C@H]([NH3+])C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/CCCC[C@H](N)C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/CCCC[C@H]([NH3+])C(=O)O)c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=N/CCCC[C@H]([NH3+])C(=O)O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCCC[C@H]([NH3+])C(=O)O)c1O,Cc1[nH+]cc(COP(=O)(O)O)c(/C=[NH+]/CCCC[C@H](N)C(=O)[O-])c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=[NH+]/CCCC[C@H](N)C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/CCCC[C@H](N)C(=O)O)c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/CCCC[C@H]([NH3+])C(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/CCCC[C@H]([NH3+])C(=O)[O-])c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(/C=[NH+]/CCCC[C@H](N)C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/CCCC[C@H](N)C(=O)O)c1O	Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/CCCC[C@H](N)C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/CCCC[C@H]([NH3+])C(=O)[O-])c1O,Cc1ncc(COP(=O)(O)O)c(/C=[NH+]/CCCC[C@H](N)C(=O)[O-])c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/CCCC[C@H]([NH3+])C(=O)[O-])c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/CCCC[C@H](N)C(=O)[O-])c1O,Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCCC[C@H]([NH3+])C(=O)O)c1O,Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/CCCC[C@H](N)C(=O)[O-])c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/CCCC[C@H](N)C(=O)[O-])c1O,Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/CCCC[C@H](N)C(=O)O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCCC[C@H](N)C(=O)O)c1O,Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/CCCC[C@H]([NH3+])C(=O)[O-])c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=N/CCCC[C@H]([NH3+])C(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/CCCC[C@H](N)C(=O)O)c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=N/CCCC[C@H](N)C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=[NH+]/CCCC[C@H](N)C(=O)[O-])c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=N/CCCC[C@H]([NH3+])C(=O)[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCCC[C@H]([NH3+])C(=O)[O-])c1O,Cc1ncc(COP(=O)(O)O)c(/C=N/CCCC[C@H](N)C(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/CCCC[C@H]([NH3+])C(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/CCCC[C@H](N)C(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/CCCC[C@H](N)C(=O)O)c1O,Cc1ncc(COP(=O)([O-])O)c(/C=N/CCCC[C@H]([NH3+])C(=O)[O-])c1O,Cc1ncc(COP(=O)([O-])O)c(/C=N/CCCC[C@H](N)C(=O)O)c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/CCCC[C@H]([NH3+])C(=O)[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCCC[C@H]([NH3+])C(=O)O)c1[O-]	mol29063	Cc1ncc(COP(=O)(O)O)c(/C=N/CCCCC(N)C(=O)O)c1O
11.4	AttenGpKa training set	-3	-4	Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/CCCC[C@H](N)C(=O)[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCCC[C@H](N)C(=O)O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=N/CCCC[C@H](N)C(=O)[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCCC[C@H](N)C(=O)[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCCC[C@H]([NH3+])C(=O)[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCCC[C@H](N)C(=O)[O-])c1O	Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCCC[C@H](N)C(=O)[O-])c1[O-]	mol29063	Cc1ncc(COP(=O)(O)O)c(/C=N/CCCCC(N)C(=O)O)c1O
1.46	AttenGpKa training set	0	-1	O=P([O-])([O-])C[NH+](CC[NH+](CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,O=P(O)(O)CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)CN(CC[NH+](CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)C[NH+](CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)C[NH+](CC[NH+](CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])(O)C[NH+](CC[NH+](CP(=O)([O-])O)CP(=O)(O)O)CP(=O)(O)O	O=P([O-])([O-])C[NH+](CC[NH+](CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])([O-])C[NH+](CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)CN(CC[NH+](CP(=O)([O-])O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)CN(CC[NH+](CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])([O-])CN(CC[NH+](CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CC[NH+](CP(=O)([O-])O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)C[NH+](CC[NH+](CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P(O)(O)[CH-]N(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)C[NH+](CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])O	mol29064	O=P(O)(O)CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O
2.72	AttenGpKa training set	-2	-3	O=P([O-])([O-])C[NH+](CC[NH+](CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)(O)O,O=P(O)(O)[CH-]N(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])(O)CN(CC[NH+](CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])CN(CC[NH+](CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])(O)CN(CC[NH+](CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CC[NH+](CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P(O)(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CC[NH+](CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)(O)O,O=P(O)(O)[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)(O)O)CP(=O)(O)O,O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])([O-])C[NH+](CC[NH+](CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])(O)C[NH+](CC[NH+](CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])(O)CN(CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])O	O=P(O)(O)[CH-]N(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CC[NH+](CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])([O-])C[NH+](CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)(O)O,O=P(O)(O)[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)CN(CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P(O)(O)[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CC[NH+](CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)CN(CC[NH+](CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])([O-])C[NH+](CC[NH+](CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)(O)O,O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])([O-])C[NH+](CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])CN(CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])O,O=P(O)(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])([O-])[CH-]N(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])CN(CC[NH+](CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])O	mol29064	O=P(O)(O)CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O
5.05	AttenGpKa training set	-3	-4	O=P(O)(O)[CH-]N(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CC[NH+](CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])([O-])C[NH+](CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)(O)O,O=P(O)(O)[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)CN(CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P(O)(O)[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CC[NH+](CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)CN(CC[NH+](CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])([O-])C[NH+](CC[NH+](CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)(O)O,O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])([O-])C[NH+](CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])CN(CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])O,O=P(O)(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])([O-])[CH-]N(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])CN(CC[NH+](CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])O	O=P(O)(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])([O-])[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])([O-])CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])([O-])C[NH+](CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P(O)(O)[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])([O-])C[NH+](CC[NH+](CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])([O-])CN(CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P(O)(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])([O-])CN(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CC[NH+](CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])(O)CN(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N([CH-]P(=O)([O-])O)CCN(CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CC[NH+](CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])[O-],O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)(O)O,O=P(O)(O)[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)(O)O)[CH-]P(=O)(O)O,O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)[CH-]P(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)([O-])O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])CN(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O	mol29064	O=P(O)(O)CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O
6.18	AttenGpKa training set	-4	-5	O=P(O)(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])([O-])[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])([O-])CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])([O-])C[NH+](CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P(O)(O)[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])([O-])C[NH+](CC[NH+](CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])([O-])CN(CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P(O)(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])([O-])CN(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CC[NH+](CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])(O)CN(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N([CH-]P(=O)([O-])O)CCN(CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CC[NH+](CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])[O-],O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)(O)O,O=P(O)(O)[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)(O)O)[CH-]P(=O)(O)O,O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)[CH-]P(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)([O-])O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])CN(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O	O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])[O-],O=P([O-])([O-])[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N([CH-]P(=O)([O-])O)CCN([CH-]P(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)([O-])[O-])CP(=O)(O)O,O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])[O-],O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)([O-])[O-])CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])([O-])CN(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])([O-])C[NH+](CC[NH+](CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)([O-])[O-],O=P([O-])([O-])[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])([O-])[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])(O)[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN([CH-]P(=O)(O)O)[CH-]P(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)(O)O)[CH-]P(=O)(O)O,O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)([O-])[O-])CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)[CH-]P(=O)(O)O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])([O-])[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN([CH-]P(=O)([O-])O)CP(=O)(O)O)CP(=O)(O)O,O=P(O)(O)[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)([O-])[O-])CP(=O)([O-])O,O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N([CH-]P(=O)([O-])O)CCN(CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])[O-],O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])[O-]	mol29064	O=P(O)(O)CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O
6.63	AttenGpKa training set	-4	-5	O=P(O)(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])([O-])[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])([O-])CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])([O-])C[NH+](CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P(O)(O)[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])([O-])C[NH+](CC[NH+](CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])([O-])CN(CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P(O)(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])([O-])CN(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CC[NH+](CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])(O)CN(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N([CH-]P(=O)([O-])O)CCN(CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CC[NH+](CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])[O-],O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)(O)O,O=P(O)(O)[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)(O)O)[CH-]P(=O)(O)O,O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)[CH-]P(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)([O-])O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])CN(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O	O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])[O-],O=P([O-])([O-])[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N([CH-]P(=O)([O-])O)CCN([CH-]P(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)([O-])[O-])CP(=O)(O)O,O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])[O-],O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)([O-])[O-])CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])([O-])CN(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])([O-])C[NH+](CC[NH+](CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)([O-])[O-],O=P([O-])([O-])[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])([O-])[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])(O)[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN([CH-]P(=O)(O)O)[CH-]P(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)(O)O)[CH-]P(=O)(O)O,O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)([O-])[O-])CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)[CH-]P(=O)(O)O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])([O-])[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN([CH-]P(=O)([O-])O)CP(=O)(O)O)CP(=O)(O)O,O=P(O)(O)[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)([O-])[O-])CP(=O)([O-])O,O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N([CH-]P(=O)([O-])O)CCN(CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])[O-],O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])[O-]	mol29064	O=P(O)(O)CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O
7.43	AttenGpKa training set	-4	-5	O=P(O)(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])([O-])[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])([O-])CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])([O-])C[NH+](CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P(O)(O)[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])([O-])C[NH+](CC[NH+](CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])([O-])CN(CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P(O)(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])([O-])CN(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CC[NH+](CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])(O)CN(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N([CH-]P(=O)([O-])O)CCN(CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CC[NH+](CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])[O-],O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)(O)O,O=P(O)(O)[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)(O)O)[CH-]P(=O)(O)O,O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)[CH-]P(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)([O-])O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])CN(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O	O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])[O-],O=P([O-])([O-])[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N([CH-]P(=O)([O-])O)CCN([CH-]P(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)([O-])[O-])CP(=O)(O)O,O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])[O-],O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)([O-])[O-])CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])([O-])CN(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])([O-])C[NH+](CC[NH+](CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)([O-])[O-],O=P([O-])([O-])[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])([O-])[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])(O)[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN([CH-]P(=O)(O)O)[CH-]P(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)(O)O)[CH-]P(=O)(O)O,O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)([O-])[O-])CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)[CH-]P(=O)(O)O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])([O-])[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN([CH-]P(=O)([O-])O)CP(=O)(O)O)CP(=O)(O)O,O=P(O)(O)[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)([O-])[O-])CP(=O)([O-])O,O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N([CH-]P(=O)([O-])O)CCN(CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])[O-],O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])[O-]	mol29064	O=P(O)(O)CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O
9.22	AttenGpKa training set	-5	-6	O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])[O-],O=P([O-])([O-])[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N([CH-]P(=O)([O-])O)CCN([CH-]P(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)([O-])[O-])CP(=O)(O)O,O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])[O-],O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)([O-])[O-])CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])([O-])CN(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])([O-])C[NH+](CC[NH+](CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)([O-])[O-],O=P([O-])([O-])[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])([O-])[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])(O)[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN([CH-]P(=O)(O)O)[CH-]P(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)(O)O)[CH-]P(=O)(O)O,O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)([O-])[O-])CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)[CH-]P(=O)(O)O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])([O-])[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN([CH-]P(=O)([O-])O)CP(=O)(O)O)CP(=O)(O)O,O=P(O)(O)[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)([O-])[O-])CP(=O)([O-])O,O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N([CH-]P(=O)([O-])O)CCN(CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])[O-],O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])[O-]	O=P([O-])([O-])[CH-]N([CH-]P(=O)([O-])O)CCN(CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])CN(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)([O-])O)CP(=O)([O-])O,O=P([O-])([O-])[CH-]N(CCN([CH-]P(=O)([O-])O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N([CH-]P(=O)([O-])[O-])CCN(CP(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)([O-])O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])([O-])[CH-]N(CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])([O-])C[NH+](CC[NH+](CP(=O)([O-])[O-])CP(=O)([O-])[O-])CP(=O)([O-])[O-],O=P([O-])([O-])[CH-]N(CCN([CH-]P(=O)([O-])O)[CH-]P(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N([CH-]P(=O)([O-])O)CCN([CH-]P(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN([CH-]P(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])([O-])[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)(O)O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N([CH-]P(=O)([O-])O)CCN([CH-]P(=O)(O)O)CP(=O)([O-])O,O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)([O-])[O-],O=P(O)(O)[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)([O-])[O-])CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)[CH-]P(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])([O-])[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)([O-])O)CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P(O)(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)([O-])[O-])CP(=O)([O-])[O-],O=P([O-])([O-])[CH-]N([CH-]P(=O)([O-])O)CCN([CH-]P(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N([CH-]P(=O)([O-])O)CCN(CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])([O-])[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])[O-])CP(=O)([O-])[O-])CP(=O)([O-])O,O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)([O-])[O-])CP(=O)([O-])O,O=P([O-])([O-])[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)([O-])[O-])CP(=O)([O-])O,O=P([O-])([O-])[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)([O-])[O-])CP(=O)(O)O,O=P([O-])([O-])[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)([O-])[O-])CP(=O)(O)O	mol29064	O=P(O)(O)CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O
10.95	AttenGpKa training set	-5	-6	O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])[O-],O=P([O-])([O-])[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N([CH-]P(=O)([O-])O)CCN([CH-]P(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)([O-])[O-])CP(=O)(O)O,O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])[O-],O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)([O-])[O-])CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])([O-])CN(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])([O-])C[NH+](CC[NH+](CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)([O-])[O-],O=P([O-])([O-])[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])([O-])[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])(O)[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN([CH-]P(=O)(O)O)[CH-]P(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)(O)O)[CH-]P(=O)(O)O,O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)([O-])[O-])CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)[CH-]P(=O)(O)O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])([O-])[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN([CH-]P(=O)([O-])O)CP(=O)(O)O)CP(=O)(O)O,O=P(O)(O)[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)([O-])[O-])CP(=O)([O-])O,O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N([CH-]P(=O)([O-])O)CCN(CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])[O-],O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])[O-]	O=P([O-])([O-])[CH-]N([CH-]P(=O)([O-])O)CCN(CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])CN(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)([O-])O)CP(=O)([O-])O,O=P([O-])([O-])[CH-]N(CCN([CH-]P(=O)([O-])O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N([CH-]P(=O)([O-])[O-])CCN(CP(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)([O-])O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])([O-])[CH-]N(CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])([O-])C[NH+](CC[NH+](CP(=O)([O-])[O-])CP(=O)([O-])[O-])CP(=O)([O-])[O-],O=P([O-])([O-])[CH-]N(CCN([CH-]P(=O)([O-])O)[CH-]P(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N([CH-]P(=O)([O-])O)CCN([CH-]P(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN([CH-]P(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])([O-])[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)(O)O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N([CH-]P(=O)([O-])O)CCN([CH-]P(=O)(O)O)CP(=O)([O-])O,O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)([O-])[O-],O=P(O)(O)[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)([O-])[O-])CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)[CH-]P(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])([O-])[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)([O-])O)CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P(O)(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)([O-])[O-])CP(=O)([O-])[O-],O=P([O-])([O-])[CH-]N([CH-]P(=O)([O-])O)CCN([CH-]P(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N([CH-]P(=O)([O-])O)CCN(CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])([O-])[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])[O-])CP(=O)([O-])[O-])CP(=O)([O-])O,O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)([O-])[O-])CP(=O)([O-])O,O=P([O-])([O-])[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)([O-])[O-])CP(=O)([O-])O,O=P([O-])([O-])[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)([O-])[O-])CP(=O)(O)O,O=P([O-])([O-])[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)([O-])[O-])CP(=O)(O)O	mol29064	O=P(O)(O)CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O
1.05	AttenGpKa training set	0	-1	COC(=O)c1ccccc1O[P@](=O)(O)O[P@](=O)(O)Oc1ccccc1C(=O)OC	COC(=O)c1ccccc1O[P@](=O)([O-])O[P@](=O)(O)Oc1ccccc1C(=O)OC	mol29065	COC(=O)c1ccccc1OP(=O)(O)OP(=O)(O)Oc1ccccc1C(=O)OC
1.1	AttenGpKa training set	0	-1	COC(=O)c1ccc(O[P@@](=O)(O)O[P@](=O)(O)Oc2ccc(C(=O)OC)cc2)cc1	COC(=O)c1ccc(O[P@@](=O)([O-])O[P@](=O)(O)Oc2ccc(C(=O)OC)cc2)cc1	mol29066	COC(=O)c1ccc(OP(=O)(O)OP(=O)(O)Oc2ccc(C(=O)OC)cc2)cc1
1.75	AttenGpKa training set	3	2	CC(C)C[C@H](C[P@](O)(=[OH+])[C@@H](C)NC(=[OH+])[C@@H](N)C(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(N)=O,CC(C)C[C@H](C[P@](O)(=[OH+])[C@@H](C)NC(=O)[C@@H]([NH3+])C(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(N)=O,CC(C)C[C@H](C[P@@](=O)(O)[C@@H](C)NC(=[OH+])[C@@H]([NH3+])C(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(N)=O,CC(C)C[C@H](C[P@@](=O)(O)[C@@H](C)NC(=[OH+])[C@@H]([NH3+])C(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(N)=O,CC(C)C[C@H](C[P@@](=O)(O)[C@@H](C)NC(=[OH+])[C@@H](N)C(C)C)C(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(N)=O,CC(C)C[C@H](C[P@](O)(=[OH+])[C@@H](C)NC(=[OH+])[C@@H](N)C(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(N)=[OH+],CC(C)C[C@H](C[P@@](=O)(O)[C@@H](C)NC(=[OH+])[C@@H]([NH3+])C(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(N)=[OH+],CC(C)C[C@H](C[P@](O)(=[OH+])[C@@H](C)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(N)=[OH+],CC(C)C[C@H](C[P@](O)(=[OH+])[C@@H](C)NC(=[OH+])[C@@H](N)C(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(N)=O,CC(C)C[C@H](C[P@](O)(=[OH+])[C@@H](C)NC(=O)[C@@H]([NH3+])C(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(N)=[OH+],CC(C)C[C@H](C[P@@](=O)(O)[C@@H](C)NC(=O)[C@@H]([NH3+])C(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(N)=[OH+],CC(C)C[C@H](C[P@@](=O)(O)[C@@H](C)NC(=O)[C@@H](N)C(C)C)C(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(N)=[OH+],CC(C)C[C@H](C[P@@](=O)(O)[C@@H](C)NC(=[OH+])[C@@H](N)C(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(N)=[OH+],CC(C)C[C@H](C[P@@](=O)(O)[C@@H](C)NC(=O)[C@@H]([NH3+])C(C)C)C(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(N)=O,CC(C)C[C@H](C[P@@](=O)(O)[C@@H](C)NC(=O)[C@@H]([NH3+])C(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(N)=[OH+],CC(C)C[C@H](C[P@](O)(=[OH+])[C@@H](C)NC(=O)[C@@H](N)C(C)C)C(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(N)=O,CC(C)C[C@H](C[P@@](=O)(O)[C@@H](C)NC(=[OH+])[C@@H](N)C(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(N)=[OH+],CC(C)C[C@H](C[P@](O)(=[OH+])[C@@H](C)NC(=[OH+])[C@@H]([NH3+])C(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(N)=O,CC(C)C[C@H](C[P@](O)(=[OH+])[C@@H](C)NC(=O)[C@@H](N)C(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(N)=[OH+],CC(C)C[C@H](C[P@](O)(=[OH+])[C@@H](C)NC(=O)[C@@H]([NH3+])C(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(N)=O	CC(C)C[C@H](C[P@](O)(=[OH+])[C@@H](C)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(N)=O,CC(C)C[C@H](C[P@@](=O)(O)[C@@H](C)NC(=O)[C@@H](N)C(C)C)C(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(N)=O,CC(C)C[C@H](C[P@@](=O)(O)[C@@H](C)NC(=[OH+])[C@@H](N)C(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(N)=O,CC(C)C[C@H](C[P@](O)(=[OH+])[C@@H](C)NC(=[OH+])[C@@H](N)C(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(N)=O,CC(C)C[C@H](C[P@@](=O)(O)[C@@H](C)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(N)=[OH+],CC(C)C[C@H](C[P@](O)(=[OH+])[C@@H](C)NC(=O)[C@@H]([NH3+])C(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(N)=O,CC(C)C[C@H](C[P@@](=O)(O)[C@@H](C)NC(=O)[C@@H]([NH3+])C(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(N)=[OH+],CC(C)C[C@H](C[P@](O)(=[OH+])[C@@H](C)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(N)=[OH+],CC(C)C[C@H](C[P@](O)(=[OH+])[C@@H](C)NC(=O)[C@@H](N)C(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(N)=O,CC(C)C[C@H](C[P@@](=O)(O)[C@@H](C)NC(=O)[C@@H]([NH3+])C(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(N)=O,CC(C)C[C@H](C[P@@](=O)(O)[C@@H](C)NC(=[OH+])[C@@H]([NH3+])C(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(N)=O,CC(C)C[C@H](C[P@@](=O)(O)[C@@H](C)NC(=O)[C@@H](N)C(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(N)=[OH+],CC(C)C[C@H](C[P@@](=O)(O)[C@@H](C)NC(=O)[C@@H]([NH3+])C(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(N)=O,CC(C)C[C@H](C[P@@](=O)(O)[C@@H](C)NC(=[OH+])[C@@H](N)C(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(N)=[OH+],CC(C)C[C@H](C[P@@](=O)(O)[C@@H](C)NC(=[OH+])[C@@H](N)C(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(N)=O	mol29067	CC(C)CC(CP(=O)(O)C(C)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(N)=O
1.93	AttenGpKa training set	3	2	CC(C)C[C@H](C[P@](=O)(O)[C@H](C)NC(=[OH+])[C@@H]([NH3+])C(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,CC(C)C[C@H](C[P@@](O)(=[OH+])[C@H](C)NC(=[OH+])[C@@H](N)C(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)O,CC(C)C[C@H](C[P@@](O)(=[OH+])[C@H](C)NC(=[OH+])[C@@H](N)C(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,CC(C)C[C@H](C[P@@](O)(=[OH+])[C@H](C)NC(=O)[C@@H]([NH3+])C(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,CC(C)C[C@H](C[P@@](O)(=[OH+])[C@H](C)NC(=[OH+])[C@@H](N)C(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(O)=[OH+],CC(C)C[C@H](C[P@](=O)(O)[C@H](C)NC(=[OH+])[C@@H]([NH3+])C(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(O)=[OH+],CC(C)C[C@H](C[P@](=O)(O)[C@H](C)NC(=O)[C@@H](N)C(C)C)C(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(O)=[OH+],CC(C)C[C@H](C[P@](=O)(O)[C@H](C)NC(=O)[C@@H]([NH3+])C(C)C)C(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,CC(C)C[C@H](C[P@](=O)(O)[C@H](C)NC(=[OH+])[C@@H](N)C(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(O)=[OH+],CC(C)C[C@H](C[P@@](O)(=[OH+])[C@H](C)NC(=O)[C@@H](N)C(C)C)C(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,CC(C)C[C@H](C[P@@](O)(=[OH+])[C@H](C)NC(=O)[C@@H](N)C(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(O)=[OH+],CC(C)C[C@H](C[P@@](O)(=[OH+])[C@H](C)NC(=O)[C@@H]([NH3+])C(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)O,CC(C)C[C@H](C[P@](=O)(O)[C@H](C)NC(=[OH+])[C@@H](N)C(C)C)C(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,CC(C)C[C@H](C[P@@](O)(=[OH+])[C@H](C)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(O)=[OH+],CC(C)C[C@H](C[P@@](O)(=[OH+])[C@H](C)NC(=[OH+])[C@@H]([NH3+])C(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)O,CC(C)C[C@H](C[P@](=O)(O)[C@H](C)NC(=O)[C@@H]([NH3+])C(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(O)=[OH+],CC(C)C[C@H](C[P@](=O)(O)[C@H](C)NC(=O)[C@@H]([NH3+])C(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(O)=[OH+],CC(C)C[C@H](C[P@](=O)(O)[C@H](C)NC(=[OH+])[C@@H]([NH3+])C(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)O,CC(C)C[C@H](C[P@](=O)(O)[C@H](C)NC(=[OH+])[C@@H](N)C(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(O)=[OH+],CC(C)C[C@H](C[P@@](O)(=[OH+])[C@H](C)NC(=O)[C@@H]([NH3+])C(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(O)=[OH+]	CC(C)C[C@H](C[P@](=O)(O)[C@H](C)NC(=O)[C@@H](N)C(C)C)C(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,CC(C)C[C@H](C[P@@](O)(=[OH+])[C@H](C)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,CC(C)C[C@H](C[P@](=O)(O)[C@H](C)NC(=O)[C@@H](N)C(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(O)=[OH+],CC(C)C[C@H](C[P@](=O)(O)[C@H](C)NC(=[OH+])[C@@H](N)C(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)O,CC(C)C[C@H](C[P@@](O)(=[OH+])[C@H](C)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(O)=[OH+],CC(C)C[C@H](C[P@](=O)(O)[C@H](C)NC(=O)[C@@H]([NH3+])C(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(O)=[OH+],CC(C)C[C@H](C[P@](=O)(O)[C@H](C)NC(=[OH+])[C@@H](N)C(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(O)=[OH+],CC(C)C[C@H](C[P@](=O)(O)[C@H](C)NC(=O)[C@@H]([NH3+])C(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)O,CC(C)C[C@H](C[P@](=O)(O)[C@H](C)NC(=[OH+])[C@@H](N)C(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,CC(C)C[C@H](C[P@@](O)(=[OH+])[C@H](C)NC(=[OH+])[C@@H](N)C(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)O,CC(C)C[C@H](C[P@](=O)(O)[C@H](C)NC(=[OH+])[C@@H]([NH3+])C(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)O,CC(C)C[C@H](C[P@@](O)(=[OH+])[C@H](C)NC(=O)[C@@H](N)C(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)O,CC(C)C[C@H](C[P@](=O)(O)[C@H](C)NC(=O)[C@@H]([NH3+])C(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,CC(C)C[C@H](C[P@](=O)(O)[C@H](C)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(O)=[OH+],CC(C)C[C@H](C[P@@](O)(=[OH+])[C@H](C)NC(=O)[C@@H]([NH3+])C(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)O	mol29068	CC(C)CC(CP(=O)(O)C(C)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)O
1.8	AttenGpKa training set	1	0	CC(=[OH+])N[C@H](C(=O)N[C@@H](C)[P@@](=O)(O)C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(N)=O)C(C)C,CC(=O)N[C@H](C(=O)N[C@@H](C)[P@@](=O)(O)C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(N)=[OH+])C(C)C,CC(=O)N[C@H](C(=[OH+])N[C@@H](C)[P@@](=O)(O)C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(N)=O)C(C)C,CC(=O)N[C@H](C(=O)N[C@@H](C)[P@@](=O)(O)C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(N)=O)C(C)C,CC(=O)N[C@H](C(=O)N[C@@H](C)[P@](O)(=[OH+])C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(N)=O)C(C)C,CC(=O)N[C@H](C(=O)N[C@@H](C)[P@@](=O)(O)C[C@H](CC(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(N)=O)C(C)C	CC(=O)N[C@H](C(=O)N[C@@H](C)[P@@](=O)(O)C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(N)=O)C(C)C,CC(=O)N[C@H](C(=O)N[C@@H](C)[P@@](=O)([O-])C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(N)=O)C(C)C	mol29072	CC(=O)N[C@H](C(=O)NC(C)P(=O)(O)CC(CC(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(N)=O)C(C)C
1.84	AttenGpKa training set	3	2	CC(=O)N[C@H](C(=O)N[C@@H](C)[P@](O)(=[OH+])C[C@H](CC(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(O)=[OH+])C(C)C,CC(=[OH+])N[C@H](C(=[OH+])N[C@@H](C)[P@](O)(=[OH+])C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C,CC(=[OH+])N[C@H](C(=[OH+])N[C@@H](C)[P@@](=O)(O)C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O)C(C)C,CC(=O)N[C@H](C(=O)N[C@@H](C)[P@@](=O)(O)C[C@H](CC(C)C)C(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(O)=[OH+])C(C)C,CC(=O)N[C@H](C(=O)N[C@@H](C)[P@](O)(=[OH+])C[C@H](CC(C)C)C(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(=O)O)C(C)C,CC(=O)N[C@H](C(=[OH+])N[C@@H](C)[P@](O)(=[OH+])C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O)C(C)C,CC(=O)N[C@H](C(=[OH+])N[C@@H](C)[P@](O)(=[OH+])C[C@H](CC(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C,CC(=[OH+])N[C@H](C(=O)N[C@@H](C)[P@](O)(=[OH+])C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(O)=[OH+])C(C)C,CC(=O)N[C@H](C(=[OH+])N[C@@H](C)[P@](O)(=[OH+])C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(O)=[OH+])C(C)C,CC(=O)N[C@H](C(=O)N[C@@H](C)[P@](O)(=[OH+])C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(O)=[OH+])C(C)C,CC(=[OH+])N[C@H](C(=O)N[C@@H](C)[P@@](=O)(O)C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(O)=[OH+])C(C)C,CC(=O)N[C@H](C(=[OH+])N[C@@H](C)[P@@](=O)(O)C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(O)=[OH+])C(C)C,CC(=O)N[C@H](C(=[OH+])N[C@@H](C)[P@@](=O)(O)C[C@H](CC(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(O)=[OH+])C(C)C,CC(=[OH+])N[C@H](C(=O)N[C@@H](C)[P@@](=O)(O)C[C@H](CC(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(O)=[OH+])C(C)C,CC(=[OH+])N[C@H](C(=O)N[C@@H](C)[P@](O)(=[OH+])C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O)C(C)C,CC(=[OH+])N[C@H](C(=O)N[C@@H](C)[P@](O)(=[OH+])C[C@H](CC(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C,CC(=[OH+])N[C@H](C(=[OH+])N[C@@H](C)[P@@](=O)(O)C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(O)=[OH+])C(C)C,CC(=O)N[C@H](C(=[OH+])N[C@@H](C)[P@@](=O)(O)C[C@H](CC(C)C)C(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(=O)O)C(C)C,CC(=[OH+])N[C@H](C(=[OH+])N[C@@H](C)[P@@](=O)(O)C[C@H](CC(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C,CC(=[OH+])N[C@H](C(=O)N[C@@H](C)[P@@](=O)(O)C[C@H](CC(C)C)C(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(=O)O)C(C)C	CC(=[OH+])N[C@H](C(=O)N[C@@H](C)[P@@](=O)(O)C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O)C(C)C,CC(=O)N[C@H](C(=O)N[C@@H](C)[P@](O)(=[OH+])C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O)C(C)C,CC(=O)N[C@H](C(=O)N[C@@H](C)[P@@](=O)(O)C[C@H](CC(C)C)C(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(=O)O)C(C)C,CC(=O)N[C@H](C(=[OH+])N[C@@H](C)[P@@](=O)(O)C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(O)=[OH+])C(C)C,CC(=O)N[C@H](C(=O)N[C@@H](C)[P@@](=O)(O)C[C@H](CC(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(O)=[OH+])C(C)C,CC(=O)N[C@H](C(=O)N[C@@H](C)[P@](O)(=[OH+])C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(O)=[OH+])C(C)C,CC(=O)N[C@H](C(=[OH+])N[C@@H](C)[P@@](=O)(O)C[C@H](CC(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C,CC(=O)N[C@H](C(=O)N[C@@H](C)[P@@](=O)(O)C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(O)=[OH+])C(C)C,CC(=[OH+])N[C@H](C(=[OH+])N[C@@H](C)[P@@](=O)(O)C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C,CC(=O)N[C@H](C(=[OH+])N[C@@H](C)[P@](O)(=[OH+])C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C,CC(=O)N[C@H](C(=[OH+])N[C@@H](C)[P@@](=O)(O)C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O)C(C)C,CC(=[OH+])N[C@H](C(=O)N[C@@H](C)[P@@](=O)(O)C[C@H](CC(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C,CC(=O)N[C@H](C(=O)N[C@@H](C)[P@](O)(=[OH+])C[C@H](CC(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C,CC(=[OH+])N[C@H](C(=O)N[C@@H](C)[P@](O)(=[OH+])C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C,CC(=[OH+])N[C@H](C(=O)N[C@@H](C)[P@@](=O)(O)C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(O)=[OH+])C(C)C	mol29073	CC(=O)N[C@H](C(=O)NC(C)P(=O)(O)CC(CC(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C
4.5	AttenGpKa training set	-2	-3	Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)([O-])O)c[nH+]c(C)c2O)c1O,Cc1ncc(COP(=O)([O-])O)c(/C=N/CCC/N=C/c2c(COP(=O)(O)O)cnc(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=N/CCC/[NH+]=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2[O-])c1O,Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/[NH+]=C/c2c(COP(=O)(O)O)c[nH+]c(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)(O)O)cnc(C)c2O)c1O,Cc1ncc(COP(=O)([O-])O)c(/C=N/CCC/N=C/c2c(COP(=O)([O-])O)cnc(C)c2O)c1O,Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/N=C/c2c(COP(=O)([O-])O)c[nH+]c(C)c2[O-])c1O,Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/N=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2O)c1O,Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)(O)O)c[nH+]c(C)c2[O-])c1O,Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/[NH+]=C/c2c(COP(=O)([O-])O)c[nH+]c(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/CCC/[NH+]=C/c2c(COP(=O)([O-])O)cnc(C)c2[O-])c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)([O-])O)c[nH+]c(C)c2O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/CCC/N=C/c2c(COP(=O)([O-])O)c[nH+]c(C)c2[O-])c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=N/CCC/N=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/CCC/N=C/c2c(COP(=O)([O-])O)c[nH+]c(C)c2[O-])c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=N/CCC/[NH+]=C/c2c(COP(=O)([O-])[O-])cnc(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/N=C/c2c(COP(=O)(O)O)cnc(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/CCC/[NH+]=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2[O-])c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/CCC/[NH+]=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/N=C/c2c(COP(=O)(O)O)c[nH+]c(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/[NH+]=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2O)c1O,Cc1ncc(COP(=O)(O)O)c(/C=N/CCC/N=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2[O-])c1O,Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/[NH+]=C/c2c(COP(=O)(O)O)cnc(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/CCC/N=C/c2c(COP(=O)([O-])O)cnc(C)c2O)c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=[NH+]/CCC/N=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/CCC/N=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2[O-])c1O,Cc1ncc(COP(=O)(O)O)c(/C=N/CCC/N=C/c2c(COP(=O)([O-])O)c[nH+]c(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/[NH+]=C/c2c(COP(=O)([O-])O)cnc(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/N=C/c2c(COP(=O)([O-])O)cnc(C)c2O)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/N=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2O)c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=N/CCC/N=C/c2c(COP(=O)(O)O)cnc(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=N/CCC/N=C/c2c(COP(=O)(O)O)c[nH+]c(C)c2[O-])c1[O-]	Cc1ncc(COP(=O)(O)O)c(/C=N/CCC/N=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/[NH+]=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/[NH+]=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/[NH+]=C/c2c(COP(=O)([O-])[O-])cnc(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)(O)O)cnc(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=N/CCC/N=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=N/CCC/N=C/c2c(COP(=O)([O-])O)cnc(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=N/CCC/N=C/c2c(COP(=O)(O)O)cnc(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=N/CCC/N=C/c2c(COP(=O)([O-])O)c[nH+]c(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)([O-])O)c[nH+]c(C)c2[O-])c1O,Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/N=C/c2c(COP(=O)([O-])O)c[nH+]c(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2O)c1O,Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/N=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=N/CCC/[NH+]=C/c2c(COP(=O)([O-])[O-])cnc(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/N=C/c2c(COP(=O)([O-])O)cnc(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)(O)O)c[nH+]c(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/N=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/CCC/N=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=N/CCC/[NH+]=C/c2c(COP(=O)([O-])O)cnc(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=N/CCC/N=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2[O-])c1O,Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)([O-])O)cnc(C)c2O)c1O,Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/[NH+]=C/c2c(COP(=O)(O)O)cnc(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/[NH+]=C/c2c(COP(=O)([O-])[O-])cnc(C)c2O)c1O,Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/N=C/c2c(COP(=O)(O)O)cnc(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)([O-])O)c[nH+]c(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/[NH+]=C/c2c(COP(=O)([O-])O)c[nH+]c(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/CCC/N=C/c2c(COP(=O)([O-])[O-])cnc(C)c2O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)([O-])O)c[nH+]c(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/[NH+]=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2[O-])c1O,Cc1ncc(COP(=O)(O)O)c(/C=N/CCC/N=C/c2c(COP(=O)([O-])[O-])cnc(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/[NH+]=C/c2c(COP(=O)([O-])O)cnc(C)c2[O-])c1[O-]	mol29074	Cc1ncc(COP(=O)(O)O)c(/C=N/CCC/N=C/c2c(COP(=O)(O)O)cnc(C)c2O)c1O
7.1	AttenGpKa training set	-2	-3	Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)([O-])O)c[nH+]c(C)c2O)c1O,Cc1ncc(COP(=O)([O-])O)c(/C=N/CCC/N=C/c2c(COP(=O)(O)O)cnc(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=N/CCC/[NH+]=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2[O-])c1O,Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/[NH+]=C/c2c(COP(=O)(O)O)c[nH+]c(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)(O)O)cnc(C)c2O)c1O,Cc1ncc(COP(=O)([O-])O)c(/C=N/CCC/N=C/c2c(COP(=O)([O-])O)cnc(C)c2O)c1O,Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/N=C/c2c(COP(=O)([O-])O)c[nH+]c(C)c2[O-])c1O,Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/N=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2O)c1O,Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)(O)O)c[nH+]c(C)c2[O-])c1O,Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/[NH+]=C/c2c(COP(=O)([O-])O)c[nH+]c(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/CCC/[NH+]=C/c2c(COP(=O)([O-])O)cnc(C)c2[O-])c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)([O-])O)c[nH+]c(C)c2O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/CCC/N=C/c2c(COP(=O)([O-])O)c[nH+]c(C)c2[O-])c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=N/CCC/N=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/CCC/N=C/c2c(COP(=O)([O-])O)c[nH+]c(C)c2[O-])c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=N/CCC/[NH+]=C/c2c(COP(=O)([O-])[O-])cnc(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/N=C/c2c(COP(=O)(O)O)cnc(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/CCC/[NH+]=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2[O-])c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/CCC/[NH+]=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/N=C/c2c(COP(=O)(O)O)c[nH+]c(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/[NH+]=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2O)c1O,Cc1ncc(COP(=O)(O)O)c(/C=N/CCC/N=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2[O-])c1O,Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/[NH+]=C/c2c(COP(=O)(O)O)cnc(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/CCC/N=C/c2c(COP(=O)([O-])O)cnc(C)c2O)c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=[NH+]/CCC/N=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/CCC/N=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2[O-])c1O,Cc1ncc(COP(=O)(O)O)c(/C=N/CCC/N=C/c2c(COP(=O)([O-])O)c[nH+]c(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/[NH+]=C/c2c(COP(=O)([O-])O)cnc(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/N=C/c2c(COP(=O)([O-])O)cnc(C)c2O)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/N=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2O)c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=N/CCC/N=C/c2c(COP(=O)(O)O)cnc(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=N/CCC/N=C/c2c(COP(=O)(O)O)c[nH+]c(C)c2[O-])c1[O-]	Cc1ncc(COP(=O)(O)O)c(/C=N/CCC/N=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/[NH+]=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/[NH+]=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/[NH+]=C/c2c(COP(=O)([O-])[O-])cnc(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)(O)O)cnc(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=N/CCC/N=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=N/CCC/N=C/c2c(COP(=O)([O-])O)cnc(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=N/CCC/N=C/c2c(COP(=O)(O)O)cnc(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=N/CCC/N=C/c2c(COP(=O)([O-])O)c[nH+]c(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)([O-])O)c[nH+]c(C)c2[O-])c1O,Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/N=C/c2c(COP(=O)([O-])O)c[nH+]c(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2O)c1O,Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/N=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=N/CCC/[NH+]=C/c2c(COP(=O)([O-])[O-])cnc(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/N=C/c2c(COP(=O)([O-])O)cnc(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)(O)O)c[nH+]c(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/N=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/CCC/N=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=N/CCC/[NH+]=C/c2c(COP(=O)([O-])O)cnc(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=N/CCC/N=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2[O-])c1O,Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)([O-])O)cnc(C)c2O)c1O,Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/[NH+]=C/c2c(COP(=O)(O)O)cnc(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/[NH+]=C/c2c(COP(=O)([O-])[O-])cnc(C)c2O)c1O,Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/N=C/c2c(COP(=O)(O)O)cnc(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)([O-])O)c[nH+]c(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/[NH+]=C/c2c(COP(=O)([O-])O)c[nH+]c(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/CCC/N=C/c2c(COP(=O)([O-])[O-])cnc(C)c2O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)([O-])O)c[nH+]c(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/[NH+]=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2[O-])c1O,Cc1ncc(COP(=O)(O)O)c(/C=N/CCC/N=C/c2c(COP(=O)([O-])[O-])cnc(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/[NH+]=C/c2c(COP(=O)([O-])O)cnc(C)c2[O-])c1[O-]	mol29074	Cc1ncc(COP(=O)(O)O)c(/C=N/CCC/N=C/c2c(COP(=O)(O)O)cnc(C)c2O)c1O
11.4	AttenGpKa training set	-4	-5	Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/N=C/c2c(COP(=O)([O-])O)cnc(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=N/CCC/N=C/c2c(COP(=O)([O-])[O-])cnc(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/[NH+]=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=N/CCC/N=C/c2c(COP(=O)([O-])O)cnc(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)(O)O)cnc(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/N=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=N/CCC/N=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/[NH+]=C/c2c(COP(=O)([O-])[O-])cnc(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/N=C/c2c(COP(=O)([O-])[O-])cnc(C)c2O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)([O-])[O-])cnc(C)c2O)c1O,Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)([O-])O)c[nH+]c(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2[O-])c1O,Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/[NH+]=C/c2c(COP(=O)([O-])O)cnc(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)([O-])O)cnc(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/[NH+]=C/c2c(COP(=O)([O-])[O-])cnc(C)c2[O-])c1[O-]	Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/[NH+]=C/c2c(COP(=O)([O-])[O-])cnc(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)([O-])O)cnc(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)([O-])[O-])cnc(C)c2O)c1[O-]	mol29074	Cc1ncc(COP(=O)(O)O)c(/C=N/CCC/N=C/c2c(COP(=O)(O)O)cnc(C)c2O)c1O
1.73	AttenGpKa training set	3	2	CC(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@](O)(=[OH+])C[C@H](C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(O)=[OH+])C(C)C,CC(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@](O)(=[OH+])C[C@H](C)C(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(=O)O)C(C)C,CC(=[OH+])N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(O)=[OH+])C(C)C,CC(=[OH+])N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@](O)(=[OH+])C[C@H](C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O)C(C)C,CC(=[OH+])N[C@H](C(=[OH+])N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](C)C(=O)N[C@H](Cc1c[nH]cn1)C(O)=[OH+])C(C)C,CC(=[OH+])N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@](O)(=[OH+])C[C@H](C)C(=O)N[C@H](Cc1c[nH]cn1)C(O)=[OH+])C(C)C,CC(=O)N[C@H](C(=[OH+])N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(O)=[OH+])C(C)C,CC(=O)N[C@H](C(=[OH+])N[C@H](Cc1ccccc1)[P@](O)(=[OH+])C[C@H](C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C,CC(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](C)C(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(O)=[OH+])C(C)C,CC(=[OH+])N[C@H](C(=[OH+])N[C@H](Cc1ccccc1)[P@](O)(=[OH+])C[C@H](C)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C,CC(=O)N[C@H](C(=[OH+])N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](C)C(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(=O)O)C(C)C,CC(=O)N[C@H](C(=[OH+])N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(O)=[OH+])C(C)C,CC(=[OH+])N[C@H](C(=[OH+])N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O)C(C)C,CC(=[OH+])N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(O)=[OH+])C(C)C,CC(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@](O)(=[OH+])C[C@H](C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(O)=[OH+])C(C)C,CC(=O)N[C@H](C(=[OH+])N[C@H](Cc1ccccc1)[P@](O)(=[OH+])C[C@H](C)C(=O)N[C@H](Cc1c[nH]cn1)C(O)=[OH+])C(C)C,CC(=O)N[C@H](C(=[OH+])N[C@H](Cc1ccccc1)[P@](O)(=[OH+])C[C@H](C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O)C(C)C,CC(=[OH+])N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](C)C(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(=O)O)C(C)C,CC(=[OH+])N[C@H](C(=[OH+])N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C,CC(=[OH+])N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@](O)(=[OH+])C[C@H](C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C	CC(=O)N[C@H](C(=[OH+])N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C,CC(=[OH+])N[C@H](C(=[OH+])N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](C)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C,CC(=[OH+])N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](C)C(=O)N[C@H](Cc1c[nH]cn1)C(O)=[OH+])C(C)C,CC(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(O)=[OH+])C(C)C,CC(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@](O)(=[OH+])C[C@H](C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C,CC(=[OH+])N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C,CC(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(O)=[OH+])C(C)C,CC(=O)N[C@H](C(=[OH+])N[C@H](Cc1ccccc1)[P@](O)(=[OH+])C[C@H](C)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C,CC(=[OH+])N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O)C(C)C,CC(=O)N[C@H](C(=[OH+])N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](C)C(=O)N[C@H](Cc1c[nH]cn1)C(O)=[OH+])C(C)C,CC(=[OH+])N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@](O)(=[OH+])C[C@H](C)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C,CC(=O)N[C@H](C(=[OH+])N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O)C(C)C,CC(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](C)C(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(=O)O)C(C)C,CC(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@](O)(=[OH+])C[C@H](C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O)C(C)C,CC(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@](O)(=[OH+])C[C@H](C)C(=O)N[C@H](Cc1c[nH]cn1)C(O)=[OH+])C(C)C	mol29076	CC(=O)N[C@H](C(=O)NC(Cc1ccccc1)P(=O)(O)CC(C)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C
1.76	AttenGpKa training set	3	2	CC(=O)N[C@H](C(=[OH+])N[C@H](Cc1ccccc1)[P@](O)(=[OH+])C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(O)=[OH+])C(C)C,CC(=O)N[C@H](C(=[OH+])N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(O)=[OH+])C(C)C,CC(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@](O)(=[OH+])C[C@H](CC(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(O)=[OH+])C(C)C,CC(=[OH+])N[C@H](C(=[OH+])N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(O)=[OH+])C(C)C,CC(=[OH+])N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@](O)(=[OH+])C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(O)=[OH+])C(C)C,CC(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@](O)(=[OH+])C[C@H](CC(C)C)C(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(=O)O)C(C)C,CC(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](CC(C)C)C(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(O)=[OH+])C(C)C,CC(=O)N[C@H](C(=[OH+])N[C@H](Cc1ccccc1)[P@](O)(=[OH+])C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O)C(C)C,CC(=O)N[C@H](C(=[OH+])N[C@H](Cc1ccccc1)[P@](O)(=[OH+])C[C@H](CC(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C,CC(=O)N[C@H](C(=[OH+])N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](CC(C)C)C(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(=O)O)C(C)C,CC(=[OH+])N[C@H](C(=[OH+])N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](CC(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C,CC(=[OH+])N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](CC(C)C)C(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(=O)O)C(C)C,CC(=[OH+])N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](CC(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(O)=[OH+])C(C)C,CC(=[OH+])N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@](O)(=[OH+])C[C@H](CC(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C,CC(=[OH+])N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(O)=[OH+])C(C)C,CC(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@](O)(=[OH+])C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(O)=[OH+])C(C)C,CC(=[OH+])N[C@H](C(=[OH+])N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O)C(C)C,CC(=O)N[C@H](C(=[OH+])N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](CC(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(O)=[OH+])C(C)C,CC(=[OH+])N[C@H](C(=[OH+])N[C@H](Cc1ccccc1)[P@](O)(=[OH+])C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C,CC(=[OH+])N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@](O)(=[OH+])C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O)C(C)C	CC(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](CC(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(O)=[OH+])C(C)C,CC(=O)N[C@H](C(=[OH+])N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](CC(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C,CC(=[OH+])N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(O)=[OH+])C(C)C,CC(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@](O)(=[OH+])C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(O)=[OH+])C(C)C,CC(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@](O)(=[OH+])C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O)C(C)C,CC(=O)N[C@H](C(=[OH+])N[C@H](Cc1ccccc1)[P@](O)(=[OH+])C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C,CC(=[OH+])N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O)C(C)C,CC(=[OH+])N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@](O)(=[OH+])C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C,CC(=O)N[C@H](C(=[OH+])N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(O)=[OH+])C(C)C,CC(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@](O)(=[OH+])C[C@H](CC(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C,CC(=[OH+])N[C@H](C(=[OH+])N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C,CC(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](CC(C)C)C(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(=O)O)C(C)C,CC(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(O)=[OH+])C(C)C,CC(=O)N[C@H](C(=[OH+])N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O)C(C)C,CC(=[OH+])N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](CC(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C	mol29078	CC(=O)N[C@H](C(=O)NC(Cc1ccccc1)P(=O)(O)CC(CC(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C
1.0	AttenGpKa training set	2	1	O=[P@](O)(C[NH+](CC[NH+](C[P@@](=O)(O)c1ccccc1)C[P@@](=O)(O)c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@](O)(CN(CCN(C[P@](O)(=[OH+])c1ccccc1)C[P@@](=O)(O)c1ccccc1)C[P@@](O)(=[OH+])c1ccccc1)c1ccccc1,O=[P@](O)(CN(CC[NH+](C[P@](O)(=[OH+])c1ccccc1)C[P@@](=O)(O)c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@](O)(CN(CCN(C[P@](O)(=[OH+])c1ccccc1)C[P@](O)(=[OH+])c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@](O)(CN(CC[NH+](C[P@@](=O)(O)c1ccccc1)C[P@@](=O)(O)c1ccccc1)C[P@@](O)(=[OH+])c1ccccc1)c1ccccc1	O=[P@](O)(CN(CC[NH+](C[P@@](=O)(O)c1ccccc1)C[P@@](=O)(O)c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@](O)(C[NH+](CC[NH+](C[P@@](=O)([O-])c1ccccc1)C[P@@](=O)(O)c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@](O)(CN(CCN(C[P@](O)(=[OH+])c1ccccc1)C[P@@](=O)(O)c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1	mol29081	O=P(O)(CN(CCN(CP(=O)(O)c1ccccc1)CP(=O)(O)c1ccccc1)CP(=O)(O)c1ccccc1)c1ccccc1
2.5	AttenGpKa training set	-1	-2	O=[P@](O)(CN(CC[NH+](C[P@@](=O)([O-])c1ccccc1)C[P@@](=O)([O-])c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@]([O-])(C[NH+](CC[NH+](C[P@@](=O)([O-])c1ccccc1)C[P@@](=O)(O)c1ccccc1)C[P@](=O)([O-])c1ccccc1)c1ccccc1,O=[P@](O)(C[NH+](CCN(C[P@@](=O)([O-])c1ccccc1)C[P@@](=O)([O-])c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@](O)(CN(CCN(C[P@@](=O)([O-])c1ccccc1)C[P@@](=O)(O)c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@]([O-])(CN(CC[NH+](C[P@@](=O)([O-])c1ccccc1)C[P@@](=O)(O)c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@](O)(CN(CCN([CH-][P@@](=O)(O)c1ccccc1)C[P@@](=O)(O)c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1	O=[P@]([O-])(C[NH+](CC[NH+](C[P@@](=O)([O-])c1ccccc1)C[P@@](=O)([O-])c1ccccc1)C[P@](=O)([O-])c1ccccc1)c1ccccc1,O=[P@](O)(CN(CCN(C[P@@](=O)([O-])c1ccccc1)C[P@@](=O)([O-])c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@](O)([CH-]N(CCN(C[P@@](=O)([O-])c1ccccc1)C[P@@](=O)(O)c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@](O)(CN(CCN([CH-][P@@](=O)([O-])c1ccccc1)C[P@@](=O)(O)c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@](O)(CN(CCN([CH-][P@@](=O)(O)c1ccccc1)[CH-][P@@](=O)(O)c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@](O)(CN(CCN([CH-][P@@](=O)(O)c1ccccc1)C[P@@](=O)([O-])c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@]([O-])(CN(CC[NH+](C[P@@](=O)([O-])c1ccccc1)C[P@@](=O)(O)c1ccccc1)C[P@](=O)([O-])c1ccccc1)c1ccccc1,O=[P@](O)([CH-]N(CCN([CH-][P@@](=O)(O)c1ccccc1)C[P@@](=O)(O)c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@]([O-])(CN(CCN(C[P@@](=O)([O-])c1ccccc1)C[P@@](=O)(O)c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@]([O-])(CN(CC[NH+](C[P@@](=O)([O-])c1ccccc1)C[P@@](=O)([O-])c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1	mol29081	O=P(O)(CN(CCN(CP(=O)(O)c1ccccc1)CP(=O)(O)c1ccccc1)CP(=O)(O)c1ccccc1)c1ccccc1
3.97	AttenGpKa training set	-2	-3	O=[P@]([O-])(C[NH+](CC[NH+](C[P@@](=O)([O-])c1ccccc1)C[P@@](=O)([O-])c1ccccc1)C[P@](=O)([O-])c1ccccc1)c1ccccc1,O=[P@](O)(CN(CCN(C[P@@](=O)([O-])c1ccccc1)C[P@@](=O)([O-])c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@](O)([CH-]N(CCN(C[P@@](=O)([O-])c1ccccc1)C[P@@](=O)(O)c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@](O)(CN(CCN([CH-][P@@](=O)([O-])c1ccccc1)C[P@@](=O)(O)c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@](O)(CN(CCN([CH-][P@@](=O)(O)c1ccccc1)[CH-][P@@](=O)(O)c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@](O)(CN(CCN([CH-][P@@](=O)(O)c1ccccc1)C[P@@](=O)([O-])c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@]([O-])(CN(CC[NH+](C[P@@](=O)([O-])c1ccccc1)C[P@@](=O)(O)c1ccccc1)C[P@](=O)([O-])c1ccccc1)c1ccccc1,O=[P@](O)([CH-]N(CCN([CH-][P@@](=O)(O)c1ccccc1)C[P@@](=O)(O)c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@]([O-])(CN(CCN(C[P@@](=O)([O-])c1ccccc1)C[P@@](=O)(O)c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@]([O-])(CN(CC[NH+](C[P@@](=O)([O-])c1ccccc1)C[P@@](=O)([O-])c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1	O=[P@]([O-])(C[NH+](CCN(C[P@@](=O)([O-])c1ccccc1)C[P@@](=O)([O-])c1ccccc1)C[P@](=O)([O-])c1ccccc1)c1ccccc1,O=[P@](O)(CN(CCN([CH-][P@@](=O)([O-])c1ccccc1)[CH-][P@@](=O)(O)c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@](O)([CH-]N(CCN(C[P@@](=O)([O-])c1ccccc1)C[P@@](=O)([O-])c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@](O)([CH-]N(CCN([CH-][P@@](=O)(O)c1ccccc1)C[P@@](=O)([O-])c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@](O)([CH-]N(CCN([CH-][P@@](=O)(O)c1ccccc1)[CH-][P@@](=O)(O)c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@]([O-])(CN(CCN(C[P@@](=O)([O-])c1ccccc1)C[P@@](=O)([O-])c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@](O)([CH-]N(CCN([CH-][P@@](=O)([O-])c1ccccc1)C[P@@](=O)(O)c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@](O)([CH-]N([CH-][P@](=O)(O)c1ccccc1)CCN(C[P@@](=O)([O-])c1ccccc1)C[P@@](=O)(O)c1ccccc1)c1ccccc1,O=[P@]([O-])([CH-]N(CCN(C[P@@](=O)([O-])c1ccccc1)C[P@@](=O)(O)c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@](O)(CN(CCN([CH-][P@@](=O)([O-])c1ccccc1)C[P@@](=O)([O-])c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@](O)([CH-]N(CCN(C[P@@](=O)([O-])c1ccccc1)C[P@@](=O)(O)c1ccccc1)C[P@](=O)([O-])c1ccccc1)c1ccccc1	mol29081	O=P(O)(CN(CCN(CP(=O)(O)c1ccccc1)CP(=O)(O)c1ccccc1)CP(=O)(O)c1ccccc1)c1ccccc1
8.24	AttenGpKa training set	-3	-4	O=[P@]([O-])(C[NH+](CCN(C[P@@](=O)([O-])c1ccccc1)C[P@@](=O)([O-])c1ccccc1)C[P@](=O)([O-])c1ccccc1)c1ccccc1,O=[P@](O)(CN(CCN([CH-][P@@](=O)([O-])c1ccccc1)[CH-][P@@](=O)(O)c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@](O)([CH-]N(CCN(C[P@@](=O)([O-])c1ccccc1)C[P@@](=O)([O-])c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@](O)([CH-]N(CCN([CH-][P@@](=O)(O)c1ccccc1)C[P@@](=O)([O-])c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@](O)([CH-]N(CCN([CH-][P@@](=O)(O)c1ccccc1)[CH-][P@@](=O)(O)c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@]([O-])(CN(CCN(C[P@@](=O)([O-])c1ccccc1)C[P@@](=O)([O-])c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@](O)([CH-]N(CCN([CH-][P@@](=O)([O-])c1ccccc1)C[P@@](=O)(O)c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@](O)([CH-]N([CH-][P@](=O)(O)c1ccccc1)CCN(C[P@@](=O)([O-])c1ccccc1)C[P@@](=O)(O)c1ccccc1)c1ccccc1,O=[P@]([O-])([CH-]N(CCN(C[P@@](=O)([O-])c1ccccc1)C[P@@](=O)(O)c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@](O)(CN(CCN([CH-][P@@](=O)([O-])c1ccccc1)C[P@@](=O)([O-])c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@](O)([CH-]N(CCN(C[P@@](=O)([O-])c1ccccc1)C[P@@](=O)(O)c1ccccc1)C[P@](=O)([O-])c1ccccc1)c1ccccc1	O=[P@](O)([CH-]N([CH-][P@](=O)(O)c1ccccc1)CCN([CH-][P@@](=O)(O)c1ccccc1)[CH-][P@@](=O)(O)c1ccccc1)c1ccccc1,O=[P@]([O-])(CN(CCN(C[P@@](=O)([O-])c1ccccc1)C[P@@](=O)([O-])c1ccccc1)C[P@](=O)([O-])c1ccccc1)c1ccccc1,O=[P@](O)([CH-]N(CCN([CH-][P@@](=O)([O-])c1ccccc1)C[P@@](=O)([O-])c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@](O)([CH-]N(CCN([CH-][P@@](=O)(O)c1ccccc1)C[P@@](=O)([O-])c1ccccc1)C[P@](=O)([O-])c1ccccc1)c1ccccc1,O=[P@]([O-])([CH-]N(CCN(C[P@@](=O)([O-])c1ccccc1)C[P@@](=O)([O-])c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@]([O-])(CN(CCN([CH-][P@@](=O)([O-])c1ccccc1)C[P@@](=O)([O-])c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@](O)([CH-]N(CCN(C[P@@](=O)([O-])c1ccccc1)C[P@@](=O)([O-])c1ccccc1)C[P@](=O)([O-])c1ccccc1)c1ccccc1,O=[P@](O)([CH-]N(CCN([CH-][P@@](=O)([O-])c1ccccc1)[CH-][P@@](=O)(O)c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@]([O-])([CH-]N(CCN([CH-][P@@](=O)(O)c1ccccc1)C[P@@](=O)([O-])c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@]([O-])([CH-]N(CCN([CH-][P@@](=O)(O)c1ccccc1)[CH-][P@@](=O)(O)c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@]([O-])([CH-]N(CCN([CH-][P@@](=O)([O-])c1ccccc1)C[P@@](=O)(O)c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@](O)(CN(CCN([CH-][P@@](=O)([O-])c1ccccc1)[CH-][P@@](=O)([O-])c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@](O)([CH-]N([CH-][P@](=O)(O)c1ccccc1)CCN(C[P@@](=O)([O-])c1ccccc1)C[P@@](=O)([O-])c1ccccc1)c1ccccc1,O=[P@](O)([CH-]N([CH-][P@](=O)(O)c1ccccc1)CCN([CH-][P@@](=O)(O)c1ccccc1)C[P@@](=O)([O-])c1ccccc1)c1ccccc1,O=[P@]([O-])(CN(CCN([CH-][P@@](=O)([O-])c1ccccc1)[CH-][P@@](=O)(O)c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1	mol29081	O=P(O)(CN(CCN(CP(=O)(O)c1ccccc1)CP(=O)(O)c1ccccc1)CP(=O)(O)c1ccccc1)c1ccccc1
-5.5	AttenGpKa training set	3	2	""	""	mol3085	CN(C)P(=O)(N(C)C)N(C)C
-0.97	AttenGpKa training set	2	1	""	CN(C)P(=[OH+])(N(C)C)N(C)C	mol3085	CN(C)P(=O)(N(C)C)N(C)C
5.9	AttenGpKa training set	0	-1	NC(=O)O	[NH-]C(=O)O,NC(=O)[O-]	mol29296	NC(=O)O
2.35	AttenGpKa training set	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-],NCC(=O)O	mol180	NCC(=O)O
7.86	AttenGpKa training set	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
4.3	AttenGpKa training set	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-],NCC(=O)O	mol180	NCC(=O)O
9.77	AttenGpKa training set	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
3.55	AttenGpKa training set	1	0	[NH3+]CCC(=O)O	NCCC(=O)O,[NH3+]CCC(=O)[O-]	mol189	NCCC(=O)O
10.33	AttenGpKa training set	0	-1	NCCC(=O)O,[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
9.72	AttenGpKa training set	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
2.61	AttenGpKa training set	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	mol749	C[C@H](N)C(=O)O
2.21	AttenGpKa training set	1	0	C[NH2+]CC(=O)O	CNCC(=O)O,C[NH2+]CC(=O)[O-]	mol745	CNCC(=O)O
10.21	AttenGpKa training set	0	-1	CNCC(=O)O,C[NH2+]CC(=O)[O-]	CNCC(=O)[O-]	mol745	CNCC(=O)O
7.75	AttenGpKa training set	1	0	COC(=O)C[NH3+]	COC(=O)CN	mol1797	COC(=O)CN
3.2	AttenGpKa training set	1	0	OC(=[OH+])C1CNC1,O=C(O)C1C[NH2+]C1	O=C(O)C1CNC1,O=C([O-])C1C[NH2+]C1	mol29297	O=C(O)C1CNC1
10.3	AttenGpKa training set	0	-1	O=C(O)C1CNC1,O=C([O-])C1C[NH2+]C1	O=C([O-])C1CNC1	mol29297	O=C(O)C1CNC1
2.01	AttenGpKa training set	1	0	O=C(O)[C@H]1CC[NH2+]1	O=C([O-])[C@H]1CC[NH2+]1,O=C(O)[C@H]1CCN1	mol16037	O=C(O)C1CCN1
10.21	AttenGpKa training set	0	-1	O=C([O-])[C@H]1CC[NH2+]1,O=C(O)[C@H]1CCN1	O=C([O-])[C@H]1CCN1	mol16037	O=C(O)C1CCN1
2.73	AttenGpKa training set	1	0	[NH3+]C1(C(=O)O)CC1,NC1(C(O)=[OH+])CC1	NC1(C(=O)O)CC1,[NH3+]C1(C(=O)[O-])CC1	mol29298	NC1(C(=O)O)CC1
8.45	AttenGpKa training set	0	-1	NC1(C(=O)O)CC1,[NH3+]C1(C(=O)[O-])CC1	NC1(C(=O)[O-])CC1	mol29298	NC1(C(=O)O)CC1
7.79	AttenGpKa training set	1	0	CCOC(=O)C[NH3+]	CCOC(=O)CN	mol199	CCOC(=O)CN
2.3	AttenGpKa training set	1	0	CC[NH2+]CC(=O)O	CC[NH2+]CC(=O)[O-],CCNCC(=O)O	mol5373	CCNCC(=O)O
10.1	AttenGpKa training set	0	-1	CC[NH2+]CC(=O)[O-],CCNCC(=O)O	CCNCC(=O)[O-]	mol5373	CCNCC(=O)O
2.36	AttenGpKa training set	1	0	CC(C)([NH3+])C(=O)O	CC(C)([NH3+])C(=O)[O-],CC(C)(N)C(=O)O	mol5279	CC(C)(N)C(=O)O
10.21	AttenGpKa training set	0	-1	CC(C)([NH3+])C(=O)[O-],CC(C)(N)C(=O)O	CC(C)(N)C(=O)[O-]	mol5279	CC(C)(N)C(=O)O
2.55	AttenGpKa training set	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
9.715	AttenGpKa training set	0	-1	CC[C@H](N)C(=O)O,CC[C@H]([NH3+])C(=O)[O-]	CC[C@H](N)C(=O)[O-]	mol5268	CCC(N)C(=O)O
9.825	AttenGpKa training set	0	-1	CN(C)CC(=O)O,C[NH+](C)CC(=O)[O-]	CN(C)CC(=O)[O-]	mol5370	CN(C)CC(=O)O
1.99	AttenGpKa training set	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
4.23	AttenGpKa training set	1	0	[NH3+]CCCC(=O)O	NCCCC(=O)O,[NH3+]CCCC(=O)[O-]	mol200	NCCCC(=O)O
10.495	AttenGpKa training set	0	-1	NCCCC(=O)O,[NH3+]CCCC(=O)[O-]	NCCCC(=O)[O-]	mol200	NCCCC(=O)O
1.23	AttenGpKa training set	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
6.69	AttenGpKa training set	1	0	NC[C@@H]([NH3+])C(=O)O,N[C@H](C[NH3+])C(=O)O,[NH3+]C[C@@H]([NH3+])C(=O)[O-]	NC[C@@H]([NH3+])C(=O)[O-],N[C@H](C[NH3+])C(=O)[O-],NC[C@@H](N)C(=O)O	mol5345	NCC(N)C(=O)O
2.19	AttenGpKa training set	2	1	[NH3+]C[C@H]([NH3+])C(=O)O	NC[C@H]([NH3+])C(=O)O,[NH3+]C[C@H]([NH3+])C(=O)[O-],N[C@@H](C[NH3+])C(=O)O	mol8522	NC[C@H](N)C(=O)O
9.21	AttenGpKa training set	0	-1	N[C@@H](C[NH3+])C(=O)[O-],NC[C@H](N)C(=O)O,NC[C@H]([NH3+])C(=O)[O-]	NC[C@H](N)C(=O)[O-]	mol8522	NC[C@H](N)C(=O)O
9.8	AttenGpKa training set	0	-1	[NH3+][C@@H](CF)C(=O)[O-],N[C@@H](CF)C(=O)O	N[C@@H](CF)C(=O)[O-]	mol29299	N[C@@H](CF)C(=O)O
2.4	AttenGpKa training set	1	0	[NH3+][C@@H](CF)C(=O)O,N[C@@H](CF)C(O)=[OH+]	[NH3+][C@@H](CF)C(=O)[O-],N[C@@H](CF)C(=O)O	mol29299	N[C@@H](CF)C(=O)O
2.425	AttenGpKa training set	1	0	O=C(O)[C@@H]1CCC[NH2+]1	O=C(O)[C@@H]1CCCN1,O=C([O-])[C@@H]1CCC[NH2+]1	mol5466	O=C(O)[C@@H]1CCCN1
10.7	AttenGpKa training set	0	-1	O=C(O)[C@@H]1CCCN1,O=C([O-])[C@@H]1CCC[NH2+]1	O=C([O-])[C@@H]1CCCN1	mol5466	O=C(O)[C@@H]1CCCN1
7.3	AttenGpKa training set	0	-1	CC(C)=[NH+]CC(=O)[O-],CC(C)=NCC(=O)O	CC(C)=NCC(=O)[O-]	mol29300	CC(C)=NCC(=O)O
7.8	AttenGpKa training set	1	0	CCOC(=O)[C@H](C)[NH3+]	CCOC(=O)[C@H](C)N	mol5249	CCOC(=O)[C@H](C)N
9.785	AttenGpKa training set	0	-1	CCC[C@H](N)C(=O)O,CCC[C@H]([NH3+])C(=O)[O-]	CCC[C@H](N)C(=O)[O-]	mol5424	CCC[C@H](N)C(=O)O
2.36	AttenGpKa training set	1	0	CCC[C@H]([NH3+])C(=O)O	CCC[C@H](N)C(=O)O,CCC[C@H]([NH3+])C(=O)[O-]	mol5424	CCC[C@H](N)C(=O)O
9.67	AttenGpKa training set	0	-1	CC(C)[C@H](N)C(=O)O,CC(C)[C@H]([NH3+])C(=O)[O-]	CC(C)[C@H](N)C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
2.32	AttenGpKa training set	1	0	CC(C)[C@H]([NH3+])C(=O)O	CC(C)[C@H](N)C(=O)O,CC(C)[C@H]([NH3+])C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
2.28	AttenGpKa training set	1	0	CCC[NH2+]CC(=O)O	CCC[NH2+]CC(=O)[O-],CCCNCC(=O)O	mol5384	CCCNCC(=O)O
10.03	AttenGpKa training set	0	-1	CCC[NH2+]CC(=O)[O-],CCCNCC(=O)O	CCCNCC(=O)[O-]	mol5384	CCCNCC(=O)O
2.36	AttenGpKa training set	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	AttenGpKa training set	0	-1	CC(C)[NH2+]CC(=O)[O-],CC(C)NCC(=O)O	CC(C)NCC(=O)[O-]	mol5379	CC(C)NCC(=O)O
4.03	AttenGpKa training set	1	0	C[NH2+]CCCC(=O)O	C[NH2+]CCCC(=O)[O-],CNCCCC(=O)O	mol12493	CNCCCC(=O)O
10.78	AttenGpKa training set	0	-1	C[NH2+]CCCC(=O)[O-],CNCCCC(=O)O	CNCCCC(=O)[O-]	mol12493	CNCCCC(=O)O
2.2	AttenGpKa training set	1	0	C[NH2+]C(C)(C)C(=O)O	C[NH2+]C(C)(C)C(=O)[O-],CNC(C)(C)C(=O)O	mol12491	CNC(C)(C)C(=O)O
10.75	AttenGpKa training set	0	-1	C[NH2+]C(C)(C)C(=O)[O-],CNC(C)(C)C(=O)O	CNC(C)(C)C(=O)[O-]	mol12491	CNC(C)(C)C(=O)O
9.13	AttenGpKa training set	1	0	CCOC(=O)CC[NH3+]	CCOC(=O)CCN	mol213	CCOC(=O)CCN
9.71	AttenGpKa training set	1	0	COC(=O)CCC[NH3+]	COC(=O)CCCN	mol2544	COC(=O)CCCN
1.85	AttenGpKa training set	2	1	CCC(N)([NH3+])C(O)=[OH+],CCC([NH3+])([NH3+])C(=O)O	CCC(N)(N)C(O)=[OH+],CCC(N)([NH3+])C(=O)O,CCC([NH3+])([NH3+])C(=O)[O-]	mol29303	CCC(N)(N)C(=O)O
8.24	AttenGpKa training set	0	-1	CCC(N)([NH3+])C(=O)[O-],CCC(N)(N)C(=O)O	CCC(N)(N)C(=O)[O-]	mol29303	CCC(N)(N)C(=O)O
10.44	AttenGpKa training set	0	-1	CCC(N)([NH3+])C(=O)[O-],CCC(N)(N)C(=O)O	CCC(N)(N)C(=O)[O-]	mol29303	CCC(N)(N)C(=O)O
9.18	AttenGpKa training set	0	-1	COC[C@@H]([NH3+])C(=O)[O-],COC[C@@H](N)C(=O)O	COC[C@@H](N)C(=O)[O-]	mol29304	COCC(N)C(=O)O
9.05	AttenGpKa training set	0	-1	COC[C@H](N)C(=O)O,COC[C@H]([NH3+])C(=O)[O-]	COC[C@H](N)C(=O)[O-]	mol8443	COC[C@H](N)C(=O)O
9.1	AttenGpKa training set	0	-1	C[C@H](O)[C@H]([NH3+])C(=O)[O-],C[C@H](O)[C@H](N)C(=O)O	C[C@H](O)[C@H](N)C(=O)[O-]	mol5250	C[C@H](O)[C@H](N)C(=O)O
2.11	AttenGpKa training set	1	0	C[C@H](O)[C@H]([NH3+])C(=O)O	C[C@H](O)[C@H]([NH3+])C(=O)[O-],C[C@H](O)[C@H](N)C(=O)O	mol5250	C[C@H](O)[C@H](N)C(=O)O
9.1	AttenGpKa training set	0	-1	C[C@H](O)[C@H]([NH3+])C(=O)[O-],C[C@H](O)[C@H](N)C(=O)O	C[C@H](O)[C@H](N)C(=O)[O-]	mol9238	CC(O)C(N)C(=O)O
2.09	AttenGpKa training set	1	0	C[C@H](O)[C@H]([NH3+])C(=O)O	C[C@H](O)[C@H]([NH3+])C(=O)[O-],C[C@H](O)[C@H](N)C(=O)O	mol9238	CC(O)C(N)C(=O)O
10.43	AttenGpKa training set	0	-1	C[C@@H](O)[C@H]([NH3+])C(=O)[O-],C[C@@H](O)[C@H](N)C(=O)O	C[C@@H](O)[C@H](N)C(=O)[O-]	mol5474	C[C@@H](O)[C@H](N)C(=O)O
2.63	AttenGpKa training set	1	0	C[C@@H](O)[C@H]([NH3+])C(=O)O	C[C@@H](O)[C@H]([NH3+])C(=O)[O-],C[C@@H](O)[C@H](N)C(=O)O	mol5474	C[C@@H](O)[C@H](N)C(=O)O
1.98	AttenGpKa training set	1	0	[NH3+][C@@H](CS)C(=O)O	N[C@@H](CS)C(=O)O,[NH3+][C@@H](C[S-])C(=O)O,[NH3+][C@@H](CS)C(=O)[O-]	mol651	N[C@@H](CS)C(=O)O
8.31	AttenGpKa training set	0	-1	N[C@@H](CS)C(=O)O,[NH3+][C@@H](C[S-])C(=O)O,[NH3+][C@@H](CS)C(=O)[O-]	[NH3+][C@@H](C[S-])C(=O)[O-],N[C@@H](CS)C(=O)[O-],N[C@@H](C[S-])C(=O)O	mol651	N[C@@H](CS)C(=O)O
10.565	AttenGpKa training set	-1	-2	[NH3+][C@@H](C[S-])C(=O)[O-],N[C@@H](CS)C(=O)[O-],N[C@@H](C[S-])C(=O)O	N[C@@H](C[S-])C(=O)[O-]	mol651	N[C@@H](CS)C(=O)O
1.506666667	AttenGpKa training set	1	0	[NH3+]CCS(=O)(=O)O	NCCS(=O)(=O)O,[NH3+]CCS(=O)(=O)[O-]	mol5277	NCCS(=O)(=O)O
9.026	AttenGpKa training set	0	-1	NCCS(=O)(=O)O,[NH3+]CCS(=O)(=O)[O-]	NCCS(=O)(=O)[O-]	mol5277	NCCS(=O)(=O)O
8.4	AttenGpKa training set	0	-1	[NH3+][C@H](C(=O)[O-])C(F)F,N[C@H](C(=O)O)C(F)F	N[C@H](C(=O)[O-])C(F)F	mol29305	NC(C(=O)O)C(F)F
1.5	AttenGpKa training set	1	0	[NH3+][C@H](C(=O)O)C(F)F,N[C@H](C(O)=[OH+])C(F)F	[NH3+][C@H](C(=O)[O-])C(F)F,N[C@H](C(=O)O)C(F)F	mol29305	NC(C(=O)O)C(F)F
3.32	AttenGpKa training set	0	-1	O=C1CC[C@H](C(=O)O)N1	O=C1CC[C@H](C(=O)[O-])N1	mol13668	O=C1CCC(C(=O)O)N1
10.33	AttenGpKa training set	0	-1	O=C(O)[C@H]1CCCCN1,O=C([O-])[C@H]1CCCC[NH2+]1	O=C([O-])[C@H]1CCCCN1	mol8578	O=C(O)C1CCCCN1
2.36	AttenGpKa training set	1	0	O=C(O)[C@H]1CCCC[NH2+]1	O=C(O)[C@H]1CCCCN1,O=C([O-])[C@H]1CCCC[NH2+]1	mol8578	O=C(O)C1CCCCN1
3.86	AttenGpKa training set	1	0	O=C(O)C1CC[NH2+]CC1	O=C([O-])C1CC[NH2+]CC1,O=C(O)C1CCNCC1	mol19441	O=C(O)C1CCNCC1
10.33	AttenGpKa training set	0	-1	O=C([O-])C1CC[NH2+]CC1,O=C(O)C1CCNCC1	O=C([O-])C1CCNCC1	mol19441	O=C(O)C1CCNCC1
3.45	AttenGpKa training set	1	0	O=C(O)[C@@H]1CCC[NH2+]C1	O=C([O-])[C@@H]1CCC[NH2+]C1,O=C(O)[C@@H]1CCCNC1	mol16200	O=C(O)C1CCCNC1
10.2	AttenGpKa training set	0	-1	O=C([O-])[C@@H]1CCC[NH2+]C1,O=C(O)[C@@H]1CCCNC1	O=C([O-])[C@@H]1CCCNC1	mol16200	O=C(O)C1CCCNC1
2.62	AttenGpKa training set	1	0	[NH3+]C1(C(=O)O)CCCC1	NC1(C(=O)O)CCCC1,[NH3+]C1(C(=O)[O-])CCCC1	mol8478	NC1(C(=O)O)CCCC1
10.01	AttenGpKa training set	0	-1	NC1(C(=O)O)CCCC1,[NH3+]C1(C(=O)[O-])CCCC1	NC1(C(=O)[O-])CCCC1	mol8478	NC1(C(=O)O)CCCC1
11.02	AttenGpKa training set	0	-1	CN(CC(=O)[O-])C(N)=[NH2+],CN(CC(=O)O)C(=N)N	CN(CC(=O)[O-])C(=N)N,CN(CC(=O)O)C(=[N-])N	mol5338	CN(CC(=O)O)C(=N)N
2.87	AttenGpKa training set	1	0	CN(CC(=O)O)C(N)=[NH2+]	CN(CC(=O)[O-])C(N)=[NH2+],CN(CC(=O)O)C(=N)N	mol5338	CN(CC(=O)O)C(=N)N
2.34	AttenGpKa training set	1	0	CC(C)C[C@H]([NH3+])C(=O)O	CC(C)C[C@H]([NH3+])C(=O)[O-],CC(C)C[C@H](N)C(=O)O	mol5412	CC(C)C[C@H](N)C(=O)O
9.69	AttenGpKa training set	0	-1	CC(C)C[C@H]([NH3+])C(=O)[O-],CC(C)C[C@H](N)C(=O)O	CC(C)C[C@H](N)C(=O)[O-]	mol5412	CC(C)C[C@H](N)C(=O)O
2.29	AttenGpKa training set	1	0	CCCC[NH2+]CC(=O)O	CCCC[NH2+]CC(=O)[O-],CCCCNCC(=O)O	mol5366	CCCCNCC(=O)O
10.07	AttenGpKa training set	0	-1	CCCC[NH2+]CC(=O)[O-],CCCCNCC(=O)O	CCCCNCC(=O)[O-]	mol5366	CCCCNCC(=O)O
2.04	AttenGpKa training set	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	AttenGpKa training set	0	-1	CCN(CC)CC(=O)O,CC[NH+](CC)CC(=O)[O-]	CCN(CC)CC(=O)[O-]	mol5369	CCN(CC)CC(=O)O
9.76	AttenGpKa training set	0	-1	CC[C@H](C)[C@H](N)C(=O)O,CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	CC[C@H](C)[C@H](N)C(=O)[O-]	mol13512	CCC(C)C(N)C(=O)O
2.39	AttenGpKa training set	1	0	CCCC[C@H]([NH3+])C(=O)O	CCCC[C@H]([NH3+])C(=O)[O-],CCCC[C@H](N)C(=O)O	mol5422	CCCC[C@H](N)C(=O)O
9.795	AttenGpKa training set	0	-1	CCCC[C@H]([NH3+])C(=O)[O-],CCCC[C@H](N)C(=O)O	CCCC[C@H](N)C(=O)[O-]	mol5422	CCCC[C@H](N)C(=O)O
2.36	AttenGpKa training set	1	0	CC[C@H](C)[C@H]([NH3+])C(=O)O	CC[C@H](C)[C@H](N)C(=O)O,CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	mol5409	CC[C@H](C)[C@H](N)C(=O)O
9.68	AttenGpKa training set	0	-1	CC[C@H](C)[C@H](N)C(=O)O,CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	CC[C@H](C)[C@H](N)C(=O)[O-]	mol5409	CC[C@H](C)[C@H](N)C(=O)O
10.777	AttenGpKa training set	0	-1	NCCCCCC(=O)O,[NH3+]CCCCCC(=O)[O-]	NCCCCCC(=O)[O-]	mol5278	NCCCCCC(=O)O
4.4	AttenGpKa training set	1	0	[NH3+]CCCCCC(=O)O	NCCCCCC(=O)O,[NH3+]CCCCCC(=O)[O-]	mol5278	NCCCCCC(=O)O
7.71	AttenGpKa training set	1	0	CCOC(=O)[C@H]([NH3+])CC	CCOC(=O)[C@H](N)CC	mol5270	CCOC(=O)C(N)CC
2.02	AttenGpKa training set	2	1	NC(=[OH+])C[C@H](N)C(O)=[OH+],NC(=O)C[C@H]([NH3+])C(O)=[OH+],NC(=[OH+])C[C@H]([NH3+])C(=O)O	NC(=O)C[C@H]([NH3+])C(=O)O	mol5320	NC(=O)C[C@H](N)C(=O)O
8.8	AttenGpKa training set	0	-1	NC(=O)C[C@H]([NH3+])C(=O)[O-],NC(=O)C[C@H](N)C(=O)O	NC(=O)C[C@H](N)C(=O)[O-]	mol5320	NC(=O)C[C@H](N)C(=O)O
7.7	AttenGpKa training set	0	-1	NC(=O)CNCC(=O)O,NC(=O)C[NH2+]CC(=O)[O-]	[NH-]C(=O)CNCC(=O)O,NC(=O)CNCC(=O)[O-]	mol29308	NC(=O)CNCC(=O)O
3.14	AttenGpKa training set	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	mol5375	NCC(=O)NCC(=O)O
8.16	AttenGpKa training set	0	-1	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
3.46	AttenGpKa training set	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	mol5375	NCC(=O)NCC(=O)O
3.72	AttenGpKa training set	0	-1	C[C@H](NC(N)=O)C(=O)O	C[C@H]([N-]C(N)=O)C(=O)O,C[C@H](NC([NH-])=O)C(=O)O,C[C@H](NC(N)=O)C(=O)[O-]	mol29309	CC(NC(N)=O)C(=O)O
1.71	AttenGpKa training set	2	1	[NH3+]CCC[C@H]([NH3+])C(=O)O	N[C@@H](CCC[NH3+])C(=O)O,NCCC[C@H]([NH3+])C(=O)O,[NH3+]CCC[C@H]([NH3+])C(=O)[O-]	mol5426	NCCC[C@H](N)C(=O)O
8.69	AttenGpKa training set	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	AttenGpKa training set	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
6.2	AttenGpKa training set	0	-1	O=C(O)[C@@H]1CSCN1,O=C([O-])[C@@H]1CSC[NH2+]1	O=C([O-])[C@@H]1CSCN1	mol4242	O=C(O)C1CSCN1
1.51	AttenGpKa training set	1	0	O=C(O)[C@@H]1CSC[NH2+]1	O=C(O)[C@@H]1CSCN1,O=C([O-])[C@@H]1CSC[NH2+]1	mol4242	O=C(O)C1CSCN1
7.15	AttenGpKa training set	1	0	CCOC(=O)[C@@H]([NH3+])CO,CCOC(=[OH+])[C@@H](N)CO,CCOC(=O)[C@@H](N)C[OH2+]	CCOC(=O)[C@@H](N)CO	mol29311	CCOC(=O)[C@@H](N)CO
9.1	AttenGpKa training set	0	-1	CC[C@@H](O)[C@@H](N)C(=O)O,CC[C@@H](O)[C@@H]([NH3+])C(=O)[O-]	CC[C@@H]([O-])[C@@H](N)C(=O)O,CC[C@@H](O)[C@@H](N)C(=O)[O-]	mol29312	CCC(O)C(N)C(=O)O
2.315	AttenGpKa training set	2	1	N[C@H](CCO[NH3+])C(O)=[OH+],[NH3+]OCC[C@@H]([NH3+])C(=O)O,NOCC[C@@H]([NH3+])C(O)=[OH+]	NOCC[C@@H]([NH3+])C(=O)O,NOCC[C@@H](N)C(O)=[OH+],[NH3+]OCC[C@@H]([NH3+])C(=O)[O-],N[C@H](CCO[NH3+])C(=O)O	mol29313	NOCCC(N)C(=O)O
4.35	AttenGpKa training set	1	0	NOCC[C@@H]([NH3+])C(=O)O,NOCC[C@@H](N)C(O)=[OH+],[NH3+]OCC[C@@H]([NH3+])C(=O)[O-],N[C@H](CCO[NH3+])C(=O)O	N[C@H](CCO[NH3+])C(=O)[O-],NOCC[C@@H](N)C(=O)O,NOCC[C@@H]([NH3+])C(=O)[O-]	mol29313	NOCCC(N)C(=O)O
9.2	AttenGpKa training set	0	-1	N[C@H](CCO[NH3+])C(=O)[O-],NOCC[C@@H](N)C(=O)O,NOCC[C@@H]([NH3+])C(=O)[O-]	NOCC[C@@H](N)C(=O)[O-]	mol29313	NOCCC(N)C(=O)O
8.97	AttenGpKa training set	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
9.08	AttenGpKa training set	0	-1	COC(=O)[C@@H]([NH3+])C[S-],COC(=[OH+])[C@@H](N)C[S-],COC(=O)[C@@H](N)CS	COC(=O)[C@@H](N)C[S-]	mol29314	COC(=O)C(N)CS
6.47	AttenGpKa training set	1	0	COC(=O)[C@@H]([NH3+])CS,COC(=[OH+])[C@@H](N)CS,COC(=[OH+])[C@@H]([NH3+])C[S-]	COC(=O)[C@@H]([NH3+])C[S-],COC(=[OH+])[C@@H](N)C[S-],COC(=O)[C@@H](N)CS	mol29314	COC(=O)C(N)CS
9.1	AttenGpKa training set	0	-1	[NH3+][C@H](CC[S-])C(=O)O,[NH3+][C@H](CCS)C(=O)[O-],N[C@H](CCS)C(=O)O	N[C@H](CCS)C(=O)[O-],N[C@H](CC[S-])C(=O)O,[NH3+][C@H](CC[S-])C(=O)[O-]	mol8548	NC(CCS)C(=O)O
3.43	AttenGpKa training set	1	0	O=C(O)/C=C/c1c[nH]c[nH+]1	O=C([O-])/C=C/c1c[nH]c[nH+]1,O=C(O)/C=C/c1c[nH]cn1	mol12977	O=C(O)/C=C/c1c[nH]cn1
5.8	AttenGpKa training set	0	-1	O=C([O-])/C=C/c1c[nH]c[nH+]1,O=C(O)/C=C/c1c[nH]cn1	O=C(O)/C=C/c1c[n-]cn1,O=C([O-])/C=C/c1c[nH]cn1	mol12977	O=C(O)/C=C/c1c[nH]cn1
13.0	AttenGpKa training set	-1	-2	O=C(O)/C=C/c1c[n-]cn1,O=C([O-])/C=C/c1c[nH]cn1	O=C([O-])/C=C/c1c[n-]cn1	mol12977	O=C(O)/C=C/c1c[nH]cn1
5.3	AttenGpKa training set	0	-1	N[C@H](C(=O)O)C(F)(F)F,[NH3+][C@H](C(=O)[O-])C(F)(F)F	N[C@H](C(=O)[O-])C(F)(F)F	mol29315	NC(C(=O)O)C(F)(F)F
1.2	AttenGpKa training set	1	0	[NH3+][C@H](C(=O)O)C(F)(F)F,N[C@H](C(O)=[OH+])C(F)(F)F	N[C@H](C(=O)O)C(F)(F)F,[NH3+][C@H](C(=O)[O-])C(F)(F)F	mol29315	NC(C(=O)O)C(F)(F)F
3.24	AttenGpKa training set	0	-1	C=C[C@H](NC(C)=O)C(=O)O	C=C[C@H](NC(C)=O)C(=O)[O-],C=C[C@H]([N-]C(C)=O)C(=O)O	mol29316	C=CC(NC(C)=O)C(=O)O
2.62	AttenGpKa training set	1	0	[NH3+]C1(C(=O)O)CCCCC1	NC1(C(=O)O)CCCCC1,[NH3+]C1(C(=O)[O-])CCCCC1	mol2336	NC1(C(=O)O)CCCCC1
10.03	AttenGpKa training set	0	-1	NC1(C(=O)O)CCCCC1,[NH3+]C1(C(=O)[O-])CCCCC1	NC1(C(=O)[O-])CCCCC1	mol2336	NC1(C(=O)O)CCCCC1
7.02	AttenGpKa training set	1	0	CN[C@@H](CC(N)=O)C(N)=[OH+],C[NH2+][C@@H](CC(N)=O)C(N)=O,CN[C@@H](CC(N)=[OH+])C(N)=O	CN[C@@H](CC(N)=O)C(N)=O	mol29317	CNC(CC(N)=O)C(N)=O
3.04	AttenGpKa training set	1	0	CN[C@H](CC(O)=[OH+])C(N)=O,C[NH2+][C@H](CC(=O)O)C(N)=O,CN[C@H](CC(=O)O)C(N)=[OH+]	C[NH2+][C@H](CC(=O)[O-])C(N)=O,CN[C@H](CC(=O)O)C(N)=O	mol29318	CNC(CC(=O)O)C(N)=O
8.07	AttenGpKa training set	0	-1	C[NH2+][C@H](CC(=O)[O-])C(N)=O,CN[C@H](CC(=O)O)C(N)=O	CN[C@H](CC(=O)[O-])C(N)=O,CN[C@H](CC(=O)O)C([NH-])=O	mol29318	CNC(CC(=O)O)C(N)=O
4.07	AttenGpKa training set	0	-1	CC(C)(NC(N)=O)C(=O)O	CC(C)(NC(N)=O)C(=O)[O-],CC(C)([N-]C(N)=O)C(=O)O,CC(C)(NC([NH-])=O)C(=O)O	mol29319	CC(C)(NC(N)=O)C(=O)O
2.17	AttenGpKa training set	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	AttenGpKa training set	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
1.9	AttenGpKa training set	2	1	CN[C@@H](CC(N)=[OH+])C(O)=[OH+],C[NH2+][C@@H](CC(N)=[OH+])C(=O)O,C[NH2+][C@@H](CC(N)=O)C(O)=[OH+]	C[NH2+][C@@H](CC(N)=O)C(=O)O,CN[C@@H](CC(N)=O)C(O)=[OH+],CN[C@@H](CC(N)=[OH+])C(=O)O	mol29320	CNC(CC(N)=O)C(=O)O
9.01	AttenGpKa training set	0	-1	C[NH2+][C@@H](CC(N)=O)C(=O)[O-],CN[C@@H](CC(N)=O)C(=O)O	CN[C@@H](CC([NH-])=O)C(=O)O,CN[C@@H](CC(N)=O)C(=O)[O-]	mol29320	CNC(CC(N)=O)C(=O)O
2.045	AttenGpKa training set	2	1	[NH3+]CCCC[C@H]([NH3+])C(=O)O	NCCCC[C@H]([NH3+])C(=O)O,N[C@@H](CCCC[NH3+])C(=O)O,[NH3+]CCCC[C@H]([NH3+])C(=O)[O-]	mol5418	NCCCC[C@H](N)C(=O)O
9.02	AttenGpKa training set	1	0	NCCCC[C@H]([NH3+])C(=O)O,N[C@@H](CCCC[NH3+])C(=O)O,[NH3+]CCCC[C@H]([NH3+])C(=O)[O-]	NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@H](N)C(=O)O	mol5418	NCCCC[C@H](N)C(=O)O
10.64	AttenGpKa training set	0	-1	NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@H](N)C(=O)O	NCCCC[C@H](N)C(=O)[O-]	mol5418	NCCCC[C@H](N)C(=O)O
4.0	AttenGpKa training set	1	0	COC(=O)[C@@H]1CSC[NH2+]1	COC(=O)[C@@H]1CSCN1	mol4243	COC(=O)C1CSCN1
6.18	AttenGpKa training set	0	-1	C[C@H]1[NH2+][C@H](C(=O)[O-])CS1,C[C@H]1N[C@H](C(=O)O)CS1	C[C@H]1N[C@H](C(=O)[O-])CS1	mol29321	CC1NC(C(=O)O)CS1
3.65	AttenGpKa training set	0	-1	CCOC(=O)NCC(=O)O	CCOC(=O)[N-]CC(=O)O,CCOC(=O)NCC(=O)[O-]	mol29322	CCOC(=O)NCC(=O)O
9.05	AttenGpKa training set	0	-1	C=C(F)C[C@@](C)([NH3+])C(=O)[O-],C=C(F)C[C@@](C)(N)C(=O)O	C=C(F)C[C@@](C)(N)C(=O)[O-]	mol29323	C=C(F)CC(C)(N)C(=O)O
1.88	AttenGpKa training set	1	0	C=C(F)C[C@@](C)(N)C(O)=[OH+],C=C(F)C[C@@](C)([NH3+])C(=O)O	C=C(F)C[C@@](C)([NH3+])C(=O)[O-],C=C(F)C[C@@](C)(N)C(=O)O	mol29323	C=C(F)CC(C)(N)C(=O)O
2.13	AttenGpKa training set	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
9.29	AttenGpKa training set	0	-1	CSCC[C@H]([NH3+])C(=O)[O-],CSCC[C@H](N)C(=O)O	CSCC[C@H](N)C(=O)[O-]	mol5419	CSCC[C@H](N)C(=O)O
2.03	AttenGpKa training set	1	0	CCSC[C@H]([NH3+])C(=O)O	CCSC[C@H](N)C(=O)O,CCSC[C@H]([NH3+])C(=O)[O-]	mol5340	CCSC[C@H](N)C(=O)O
8.6	AttenGpKa training set	0	-1	CCSC[C@H](N)C(=O)O,CCSC[C@H]([NH3+])C(=O)[O-]	CCSC[C@H](N)C(=O)[O-]	mol5340	CCSC[C@H](N)C(=O)O
6.535	AttenGpKa training set	1	0	CCOC(=O)[C@@H]([NH3+])CS	CCOC(=O)[C@@H](N)CS,CCOC(=O)[C@@H]([NH3+])C[S-]	mol658	CCOC(=O)[C@@H](N)CS
9.36	AttenGpKa training set	0	-1	CCOC(=O)[C@@H](N)CS,CCOC(=O)[C@@H]([NH3+])C[S-]	CCOC(=O)[C@@H](N)C[S-]	mol658	CCOC(=O)[C@@H](N)CS
1.61	AttenGpKa training set	1	0	[NH3+][C@@H](C(=O)O)c1ccccc1,N[C@@H](C(O)=[OH+])c1ccccc1	[NH3+][C@@H](C(=O)[O-])c1ccccc1,N[C@@H](C(=O)O)c1ccccc1	mol29324	NC(C(=O)O)c1ccccc1
9.14	AttenGpKa training set	0	-1	[NH3+][C@@H](C(=O)[O-])c1ccccc1,N[C@@H](C(=O)O)c1ccccc1	N[C@@H](C(=O)[O-])c1ccccc1,N[C-](C(=O)O)c1ccccc1	mol29324	NC(C(=O)O)c1ccccc1
6.1	AttenGpKa training set	1	0	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)O	N[C@@H](Cc1cnc[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
9.18	AttenGpKa training set	0	-1	N[C@@H](Cc1cnc[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	N[C@@H](Cc1cnc[n-]1)C(=O)O,N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
14.37	AttenGpKa training set	-1	-2	N[C@@H](Cc1cnc[n-]1)C(=O)O,N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	N[C@@H](Cc1cnc[n-]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
1.77	AttenGpKa training set	2	1	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)O	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)O	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
4.3	AttenGpKa training set	1	0	[NH3+]C[C@H]1CC[C@H](C(=O)O)CC1	[NH3+]C[C@H]1CC[C@H](C(=O)[O-])CC1,NC[C@H]1CC[C@H](C(=O)O)CC1	mol19945	NC[C@H]1CC[C@H](C(=O)O)CC1
10.6	AttenGpKa training set	0	-1	[NH3+]C[C@H]1CC[C@H](C(=O)[O-])CC1,NC[C@H]1CC[C@H](C(=O)O)CC1	NC[C@H]1CC[C@H](C(=O)[O-])CC1	mol19945	NC[C@H]1CC[C@H](C(=O)O)CC1
3.58	AttenGpKa training set	1	0	O=C(O)CC[NH+]1CCCCC1,OC(=[OH+])CCN1CCCCC1	O=C([O-])CC[NH+]1CCCCC1,O=C(O)CCN1CCCCC1	mol29325	O=C(O)CCN1CCCCC1
9.92	AttenGpKa training set	0	-1	O=C([O-])CC[NH+]1CCCCC1,O=C(O)CCN1CCCCC1	O=C([O-])CCN1CCCCC1	mol29325	O=C(O)CCN1CCCCC1
3.48	AttenGpKa training set	1	0	NC(=O)N1CCC[C@H]1C(O)=[OH+],NC(=[OH+])N1CCC[C@H]1C(=O)O	NC(=O)N1CCC[C@H]1C(=O)O	mol29326	NC(=O)N1CCCC1C(=O)O
3.84	AttenGpKa training set	0	-1	C=C[C@H](NC(C)=S)C(=O)O,C=C[C@H](NC(C)=[SH+])C(=O)[O-]	C=C[C@H]([N-]C(C)=S)C(=O)O,C=C[C@H](NC(C)=S)C(=O)[O-]	mol29327	C=CC(NC(C)=S)C(=O)O
7.63	AttenGpKa training set	1	0	CCOC(=O)[C@@H]([NH3+])CC(C)C	CCOC(=O)[C@@H](N)CC(C)C	mol1795	CCOC(=O)[C@@H](N)CC(C)C
4.59	AttenGpKa training set	1	0	[NH3+]CCCCCCCC(=O)O	[NH3+]CCCCCCCC(=O)[O-],NCCCCCCCC(=O)O	mol14074	NCCCCCCCC(=O)O
10.46	AttenGpKa training set	0	-1	[NH3+]CCCCCCCC(=O)[O-],NCCCCCCCC(=O)O	NCCCCCCCC(=O)[O-]	mol14074	NCCCCCCCC(=O)O
3.56	AttenGpKa training set	0	-1	CC(C)[C@@H](NC(N)=O)C(=O)O	CC(C)[C@@H](NC([NH-])=O)C(=O)O,CC(C)[C@@H](NC(N)=O)C(=O)[O-],CC(C)[C@@H]([N-]C(N)=O)C(=O)O	mol29328	CC(C)C(NC(N)=O)C(=O)O
6.98	AttenGpKa training set	2	1	COC(=[OH+])[C@H](N)CCCC[NH3+],COC(=[OH+])[C@H]([NH3+])CCCCN,COC(=O)[C@H]([NH3+])CCCC[NH3+]	COC(=O)[C@H](N)CCCC[NH3+],COC(=[OH+])[C@H](N)CCCCN,COC(=O)[C@H]([NH3+])CCCCN	mol29329	COC(=O)C(N)CCCCN
9.99	AttenGpKa training set	1	0	COC(=O)[C@H](N)CCCC[NH3+],COC(=[OH+])[C@H](N)CCCCN,COC(=O)[C@H]([NH3+])CCCCN	COC(=O)[C@H](N)CCCCN	mol29329	COC(=O)C(N)CCCCN
5.86	AttenGpKa training set	0	-1	CC1(C)N[C@@H](C(=O)O)CS1,CC1(C)[NH2+][C@@H](C(=O)[O-])CS1	CC1(C)N[C@@H](C(=O)[O-])CS1	mol29331	CC1(C)NC(C(=O)O)CS1
2.13	AttenGpKa training set	2	1	NC[C@H]([OH2+])CC[C@H]([NH3+])C(=O)O,N[C@@H](CC[C@@H](O)C[NH3+])C(O)=[OH+],NC[C@H]([OH2+])CC[C@H](N)C(O)=[OH+],N[C@@H](CC[C@@H]([OH2+])C[NH3+])C(=O)O,[NH3+]C[C@H](O)CC[C@H]([NH3+])C(=O)O,NC[C@H](O)CC[C@H]([NH3+])C(O)=[OH+]	[NH3+]C[C@H](O)CC[C@H]([NH3+])C(=O)[O-],NC[C@H](O)CC[C@H]([NH3+])C(=O)O,NC[C@H](O)CC[C@H](N)C(O)=[OH+],NC[C@H]([OH2+])CC[C@H](N)C(=O)O,N[C@@H](CC[C@@H](O)C[NH3+])C(=O)O	mol29332	NC[C@H](O)CC[C@H](N)C(=O)O
8.62	AttenGpKa training set	1	0	[NH3+]C[C@H](O)CC[C@H]([NH3+])C(=O)[O-],NC[C@H](O)CC[C@H]([NH3+])C(=O)O,NC[C@H](O)CC[C@H](N)C(O)=[OH+],NC[C@H]([OH2+])CC[C@H](N)C(=O)O,N[C@@H](CC[C@@H](O)C[NH3+])C(=O)O	N[C@@H](CC[C@@H](O)C[NH3+])C(=O)[O-],NC[C@H](O)CC[C@H](N)C(=O)O,NC[C@H](O)CC[C@H]([NH3+])C(=O)[O-]	mol29332	NC[C@H](O)CC[C@H](N)C(=O)O
9.67	AttenGpKa training set	0	-1	N[C@@H](CC[C@@H](O)C[NH3+])C(=O)[O-],NC[C@H](O)CC[C@H](N)C(=O)O,NC[C@H](O)CC[C@H]([NH3+])C(=O)[O-]	NC[C@H](O)CC[C@H](N)C(=O)[O-],NC[C@H]([O-])CC[C@H](N)C(=O)O	mol29332	NC[C@H](O)CC[C@H](N)C(=O)O
5.1	AttenGpKa training set	0	-1	O=C([O-])[C@H]1Cc2ccccc2[NH2+]1,O=C(O)[C@H]1Cc2ccccc2N1	O=C([O-])[C@H]1Cc2ccccc2N1	mol29333	O=C(O)C1Cc2ccccc2N1
2.28	AttenGpKa training set	1	0	OC(=[OH+])[C@H]1Cc2ccccc2N1,O=C(O)[C@H]1Cc2ccccc2[NH2+]1	O=C([O-])[C@H]1Cc2ccccc2[NH2+]1,O=C(O)[C@H]1Cc2ccccc2N1	mol29333	O=C(O)C1Cc2ccccc2N1
8.285	AttenGpKa training set	0	-1	O=C(O)CN(CCO)CCO,O=C([O-])C[NH+](CCO)CCO	O=C([O-])CN(CCO)CCO	mol5365	O=C(O)CN(CCO)CCO
8.6	AttenGpKa training set	0	-1	C[N+](C)(C)[C@@H](CS)C(=O)[O-],C[N+](C)(C)[C@@H](C[S-])C(=O)O	C[N+](C)(C)[C@@H](C[S-])C(=O)[O-]	mol29335	C[N+](C)(C)[C@@H](CS)C(=O)[O-]
7.1	AttenGpKa training set	1	0	NC(=O)[C@H]([NH3+])Cc1ccccc1	NC(=O)[C@H](N)Cc1ccccc1	mol12610	NC(=O)C(N)Cc1ccccc1
2.225	AttenGpKa training set	1	0	[NH3+][C@@H](Cc1ccccc1)C(=O)O	[NH3+][C@@H](Cc1ccccc1)C(=O)[O-],N[C@@H](Cc1ccccc1)C(=O)O	mol5427	N[C@@H](Cc1ccccc1)C(=O)O
9.355	AttenGpKa training set	0	-1	[NH3+][C@@H](Cc1ccccc1)C(=O)[O-],N[C@@H](Cc1ccccc1)C(=O)O	N[C@@H](Cc1ccccc1)C(=O)[O-]	mol5427	N[C@@H](Cc1ccccc1)C(=O)O
7.1	AttenGpKa training set	1	0	COC(=O)[C@@H]([NH3+])Cc1cnc[nH]1,COC(=O)[C@@H](N)Cc1c[nH+]c[nH]1	COC(=O)[C@@H](N)Cc1cnc[nH]1	mol5403	COC(=O)[C@@H](N)Cc1cnc[nH]1
5.2	AttenGpKa training set	2	1	COC(=O)[C@@H]([NH3+])Cc1c[nH+]c[nH]1	COC(=O)[C@@H]([NH3+])Cc1cnc[nH]1,COC(=O)[C@@H](N)Cc1c[nH+]c[nH]1	mol5403	COC(=O)[C@@H](N)Cc1cnc[nH]1
1.69	AttenGpKa training set	2	1	Cn1c[nH+]c(C[C@H](N)C(O)=[OH+])c1,Cn1cnc(C[C@H]([NH3+])C(O)=[OH+])c1,Cn1c[nH+]c(C[C@H]([NH3+])C(=O)O)c1	Cn1cnc(C[C@H](N)C(O)=[OH+])c1,Cn1c[nH+]c(C[C@H](N)C(=O)O)c1,Cn1c[nH+]c(C[C@H]([NH3+])C(=O)[O-])c1,Cn1cnc(C[C@H]([NH3+])C(=O)O)c1	mol29336	Cn1cnc(C[C@H](N)C(=O)O)c1
6.48	AttenGpKa training set	1	0	Cn1cnc(C[C@H](N)C(O)=[OH+])c1,Cn1c[nH+]c(C[C@H](N)C(=O)O)c1,Cn1c[nH+]c(C[C@H]([NH3+])C(=O)[O-])c1,Cn1cnc(C[C@H]([NH3+])C(=O)O)c1	Cn1c[nH+]c(C[C@H](N)C(=O)[O-])c1,Cn1cnc(C[C@H]([NH3+])C(=O)[O-])c1,Cn1cnc(C[C@H](N)C(=O)O)c1	mol29336	Cn1cnc(C[C@H](N)C(=O)O)c1
8.85	AttenGpKa training set	0	-1	Cn1c[nH+]c(C[C@H](N)C(=O)[O-])c1,Cn1cnc(C[C@H]([NH3+])C(=O)[O-])c1,Cn1cnc(C[C@H](N)C(=O)O)c1	Cn1cnc(C[C@H](N)C(=O)[O-])c1	mol29336	Cn1cnc(C[C@H](N)C(=O)O)c1
2.84	AttenGpKa training set	1	0	[NH3+]CC(=O)N1CCC[C@H]1C(=O)O	NCC(=O)N1CCC[C@H]1C(=O)O,[NH3+]CC(=O)N1CCC[C@H]1C(=O)[O-]	mol5468	NCC(=O)N1CCC[C@H]1C(=O)O
8.55	AttenGpKa training set	0	-1	NCC(=O)N1CCC[C@H]1C(=O)O,[NH3+]CC(=O)N1CCC[C@H]1C(=O)[O-]	NCC(=O)N1CCC[C@H]1C(=O)[O-]	mol5468	NCC(=O)N1CCC[C@H]1C(=O)O
8.55	AttenGpKa training set	0	-1	""	""	mol29337	[N-]=[N+]=CC(=O)OC[C@H](N)C(=O)O
2.17	AttenGpKa training set	2	1	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)O	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-],NC(N)=[NH+]CCC[C@H](N)C(=O)O,NC(N)=NCCC[C@H]([NH3+])C(=O)O	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
9.04	AttenGpKa training set	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	AttenGpKa training set	-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
7.18	AttenGpKa training set	2	1	CCOC(=[OH+])[C@H](N)CCCC[NH3+],CCOC(=[OH+])[C@H]([NH3+])CCCCN,CCOC(=O)[C@H]([NH3+])CCCC[NH3+]	CCOC(=[OH+])[C@H](N)CCCCN,CCOC(=O)[C@H](N)CCCC[NH3+],CCOC(=O)[C@H]([NH3+])CCCCN	mol29338	CCOC(=O)C(N)CCCCN
10.32	AttenGpKa training set	1	0	CCOC(=[OH+])[C@H](N)CCCCN,CCOC(=O)[C@H](N)CCCC[NH3+],CCOC(=O)[C@H]([NH3+])CCCCN	CCOC(=O)[C@H](N)CCCCN	mol29338	CCOC(=O)C(N)CCCCN
2.96	AttenGpKa training set	0	-1	CC(=O)N1CSC[C@H]1C(=O)O	CC(=O)N1CSC[C@H]1C(=O)[O-]	mol14270	CC(=O)N1CSCC1C(=O)O
5.73	AttenGpKa training set	0	-1	CC[C@@]1(C)[NH2+][C@@H](C(=O)[O-])CS1,CC[C@@]1(C)N[C@@H](C(=O)O)CS1	CC[C@@]1(C)N[C@@H](C(=O)[O-])CS1	mol29339	CCC1(C)NC(C(=O)O)CS1
6.13	AttenGpKa training set	0	-1	CCC[C@H]1N[C@@H](C(=O)O)CS1,CCC[C@H]1[NH2+][C@@H](C(=O)[O-])CS1	CCC[C@H]1N[C@@H](C(=O)[O-])CS1	mol14235	CCCC1NC(C(=O)O)CS1
7.4	AttenGpKa training set	1	0	NC(N)=[NH+]OCC[C@H](N)C(=O)O,NC(N)=NOCC[C@H]([NH3+])C(=O)O,NC(N)=[NH+]OCC[C@H]([NH3+])C(=O)[O-]	NC(N)=NOCC[C@H](N)C(=O)O,NC(N)=[NH+]OCC[C@H](N)C(=O)[O-],NC(N)=NOCC[C@H]([NH3+])C(=O)[O-]	mol5336	NC(N)=NOCC[C@H](N)C(=O)O
9.25	AttenGpKa training set	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
11.5	AttenGpKa training set	-1	-2	NC(N)=NOCC[C@H](N)C(=O)[O-]	[NH-]C([NH-])=NOCC[C@H](N)C(=O)O,[NH-]C(N)=NOCC[C@H](N)C(=O)[O-]	mol5336	NC(N)=NOCC[C@H](N)C(=O)O
9.25	AttenGpKa training set	0	-1	NC(=[NH2+])NOCC[C@H](N)C(=O)[O-],N=C(N)NOCC[C@H]([NH3+])C(=O)[O-],N=C(N)NOCC[C@H](N)C(=O)O	N=C(N)[N-]OCC[C@H](N)C(=O)O,N=C(N)NOCC[C@H](N)C(=O)[O-],[N-]=C(N)NOCC[C@H](N)C(=O)O,N=C([NH-])NOCC[C@H](N)C(=O)O	mol29340	N=C(N)NOCCC(N)C(=O)O
7.4	AttenGpKa training set	1	0	NC(=[NH2+])NOCC[C@H]([NH3+])C(=O)[O-],N=C(N)NOCC[C@H](N)C(O)=[OH+],N=C(N)NOCC[C@H]([NH3+])C(=O)O,NC(=[NH2+])NOCC[C@H](N)C(=O)O	NC(=[NH2+])NOCC[C@H](N)C(=O)[O-],N=C(N)NOCC[C@H]([NH3+])C(=O)[O-],N=C(N)NOCC[C@H](N)C(=O)O	mol29340	N=C(N)NOCCC(N)C(=O)O
2.5	AttenGpKa training set	2	1	NC(=[NH2+])NOCC[C@H](N)C(O)=[OH+],N=C(N)NOCC[C@H]([NH3+])C(O)=[OH+],NC(=[NH2+])NOCC[C@H]([NH3+])C(=O)O	NC(=[NH2+])NOCC[C@H]([NH3+])C(=O)[O-],N=C(N)NOCC[C@H](N)C(O)=[OH+],N=C(N)NOCC[C@H]([NH3+])C(=O)O,NC(=[NH2+])NOCC[C@H](N)C(=O)O	mol29340	N=C(N)NOCCC(N)C(=O)O
5.87	AttenGpKa training set	-1	-2	O=C([O-])[C@@H]1[NH2+][C@@H](C(=O)[O-])CS1,O=C(O)[C@@H]1N[C@@H](C(=O)[O-])CS1,O=C([O-])[C@@H]1N[C@@H](C(=O)O)CS1	O=C([O-])[C@@H]1N[C@@H](C(=O)[O-])CS1	mol29341	O=C(O)C1CSC(C(=O)O)N1
2.32	AttenGpKa training set	0	-1	O=C(O)[C@@H]1[NH2+][C@@H](C(=O)[O-])CS1,O=C(O)[C@@H]1N[C@@H](C(=O)O)CS1,O=C([O-])[C@@H]1[NH2+][C@@H](C(=O)O)CS1	O=C([O-])[C@@H]1[NH2+][C@@H](C(=O)[O-])CS1,O=C(O)[C@@H]1N[C@@H](C(=O)[O-])CS1,O=C([O-])[C@@H]1N[C@@H](C(=O)O)CS1	mol29341	O=C(O)C1CSC(C(=O)O)N1
8.125	AttenGpKa training set	0	-1	O=C(O)CNC(CO)(CO)CO,O=C([O-])C[NH2+]C(CO)(CO)CO	O=C([O-])CNC(CO)(CO)CO	mol8588	O=C(O)CNC(CO)(CO)CO
9.89	AttenGpKa training set	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
7.48	AttenGpKa training set	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
10.18	AttenGpKa training set	-1	-2	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)[O-],N[C@@H](Cc1ccc([O-])cc1)C(=O)O,N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-]	mol5479	N[C@@H](Cc1ccc(O)cc1)C(=O)O
2.27	AttenGpKa training set	1	0	[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)O	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)[O-],N[C@@H](Cc1ccc(O)cc1)C(=O)O	mol5479	N[C@@H](Cc1ccc(O)cc1)C(=O)O
9.115	AttenGpKa training set	0	-1	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)[O-],N[C@@H](Cc1ccc(O)cc1)C(=O)O	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)[O-],N[C@@H](Cc1ccc([O-])cc1)C(=O)O,N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	mol5479	N[C@@H](Cc1ccc(O)cc1)C(=O)O
2.33	AttenGpKa training set	1	0	N[C@@H](Cc1cccc(O)c1)C(O)=[OH+],[NH3+][C@@H](Cc1cccc(O)c1)C(=O)O	[NH3+][C@@H](Cc1cccc([O-])c1)C(=O)O,[NH3+][C@@H](Cc1cccc(O)c1)C(=O)[O-],N[C@@H](Cc1cccc(O)c1)C(=O)O	mol29344	NC(Cc1cccc(O)c1)C(=O)O
8.94	AttenGpKa training set	0	-1	[NH3+][C@@H](Cc1cccc([O-])c1)C(=O)O,[NH3+][C@@H](Cc1cccc(O)c1)C(=O)[O-],N[C@@H](Cc1cccc(O)c1)C(=O)O	N[C@@H](Cc1cccc(O)c1)C(=O)[O-],[NH3+][C@@H](Cc1cccc([O-])c1)C(=O)[O-],N[C@@H](Cc1cccc([O-])c1)C(=O)O	mol29344	NC(Cc1cccc(O)c1)C(=O)O
10.21	AttenGpKa training set	-1	-2	N[C@@H](Cc1cccc(O)c1)C(=O)[O-],[NH3+][C@@H](Cc1cccc([O-])c1)C(=O)[O-],N[C@@H](Cc1cccc([O-])c1)C(=O)O	N[C@@H](Cc1cccc([O-])c1)C(=O)[O-]	mol29344	NC(Cc1cccc(O)c1)C(=O)O
6.1	AttenGpKa training set	0	-1	CC(C)C[C@H]1N[C@@H](C(=O)O)CS1,CC(C)C[C@H]1[NH2+][C@@H](C(=O)[O-])CS1	CC(C)C[C@H]1N[C@@H](C(=O)[O-])CS1	mol29345	CC(C)CC1NC(C(=O)O)CS1
6.09	AttenGpKa training set	0	-1	CCCC[C@H]1N[C@@H](C(=O)O)CS1,CCCC[C@H]1[NH2+][C@@H](C(=O)[O-])CS1	CCCC[C@H]1N[C@@H](C(=O)[O-])CS1	mol29346	CCCCC1NC(C(=O)O)CS1
6.5	AttenGpKa training set	1	0	CCOC(=O)C[C@H]([NH3+])C(=O)OCC	CCOC(=O)C[C@H](N)C(=O)OCC	mol5328	CCOC(=O)C[C@H](N)C(=O)OCC
3.04	AttenGpKa training set	1	0	NC(=[OH+])N[C@H](C(=O)O)c1ccccc1,NC(=O)N[C@H](C(O)=[OH+])c1ccccc1	NC(=O)N[C@H](C(=O)O)c1ccccc1	mol29348	NC(=O)NC(C(=O)O)c1ccccc1
5.25	AttenGpKa training set	1	0	C[C@H](/[NH+]=C/c1ccncc1O)C(=O)O,C[C@H](/N=C/c1cc[nH+]cc1O)C(=O)O,C[C@H](/[NH+]=C/c1cc[nH+]cc1O)C(=O)[O-],C[C@H](/N=C/c1ccncc1O)C(O)=[OH+],C[C@H](/[NH+]=C/c1cc[nH+]cc1[O-])C(=O)O	C[C@H](/N=C/c1cc[nH+]cc1[O-])C(=O)O,C[C@H](/[NH+]=C/c1ccncc1O)C(=O)[O-],C[C@H](/[NH+]=C/c1ccncc1[O-])C(=O)O,C[C@H](/N=C/c1ccncc1O)C(=O)O,C[C@H](/N=C/c1cc[nH+]cc1O)C(=O)[O-],C[C@H](/[NH+]=C/c1cc[nH+]cc1[O-])C(=O)[O-]	mol29349	CC(/N=C/c1ccncc1O)C(=O)O
2.255	AttenGpKa training set	1	0	COc1ccc(C[C@H]([NH3+])C(=O)O)cc1	COc1ccc(C[C@H](N)C(=O)O)cc1,COc1ccc(C[C@H]([NH3+])C(=O)[O-])cc1	mol5484	COc1ccc(C[C@H](N)C(=O)O)cc1
9.31	AttenGpKa training set	0	-1	COc1ccc(C[C@H](N)C(=O)O)cc1,COc1ccc(C[C@H]([NH3+])C(=O)[O-])cc1	COc1ccc(C[C@H](N)C(=O)[O-])cc1	mol5484	COc1ccc(C[C@H](N)C(=O)O)cc1
7.04	AttenGpKa training set	1	0	COC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1	COC(=O)[C@@H](N)Cc1ccc(O)cc1,COC(=O)[C@@H]([NH3+])Cc1ccc([O-])cc1	mol8594	COC(=O)[C@@H](N)Cc1ccc(O)cc1
9.73	AttenGpKa training set	0	-1	COC(=O)[C@@H](N)Cc1ccc(O)cc1,COC(=O)[C@@H]([NH3+])Cc1ccc([O-])cc1	COC(=O)[C@@H](N)Cc1ccc([O-])cc1	mol8594	COC(=O)[C@@H](N)Cc1ccc(O)cc1
1.95	AttenGpKa training set	2	1	N[C@@H](Cc1ccc(O)c([NH3+])c1)C(O)=[OH+],[NH3+]c1cc(C[C@H]([NH3+])C(=O)O)ccc1O,Nc1cc(C[C@H]([NH3+])C(O)=[OH+])ccc1O	[NH3+]c1cc(C[C@H]([NH3+])C(=O)[O-])ccc1O,N[C@@H](Cc1ccc(O)c([NH3+])c1)C(=O)O,Nc1cc(C[C@H]([NH3+])C(=O)O)ccc1O,[NH3+]c1cc(C[C@H]([NH3+])C(=O)O)ccc1[O-],Nc1cc(C[C@H](N)C(O)=[OH+])ccc1O	mol29350	Nc1cc(C[C@H](N)C(=O)O)ccc1O
4.48	AttenGpKa training set	1	0	[NH3+]c1cc(C[C@H]([NH3+])C(=O)[O-])ccc1O,N[C@@H](Cc1ccc(O)c([NH3+])c1)C(=O)O,Nc1cc(C[C@H]([NH3+])C(=O)O)ccc1O,[NH3+]c1cc(C[C@H]([NH3+])C(=O)O)ccc1[O-],Nc1cc(C[C@H](N)C(O)=[OH+])ccc1O	N[C@@H](Cc1ccc([O-])c([NH3+])c1)C(=O)O,Nc1cc(C[C@H](N)C(=O)O)ccc1O,Nc1cc(C[C@H]([NH3+])C(=O)[O-])ccc1O,[NH3+]c1cc(C[C@H]([NH3+])C(=O)[O-])ccc1[O-],N[C@@H](Cc1ccc(O)c([NH3+])c1)C(=O)[O-],Nc1cc(C[C@H]([NH3+])C(=O)O)ccc1[O-]	mol29350	Nc1cc(C[C@H](N)C(=O)O)ccc1O
9.09	AttenGpKa training set	0	-1	N[C@@H](Cc1ccc([O-])c([NH3+])c1)C(=O)O,Nc1cc(C[C@H](N)C(=O)O)ccc1O,Nc1cc(C[C@H]([NH3+])C(=O)[O-])ccc1O,[NH3+]c1cc(C[C@H]([NH3+])C(=O)[O-])ccc1[O-],N[C@@H](Cc1ccc(O)c([NH3+])c1)C(=O)[O-],Nc1cc(C[C@H]([NH3+])C(=O)O)ccc1[O-]	Nc1cc(C[C@H](N)C(=O)[O-])ccc1O,Nc1cc(C[C@H]([NH3+])C(=O)[O-])ccc1[O-],N[C@@H](Cc1ccc([O-])c([NH3+])c1)C(=O)[O-],Nc1cc(C[C@H](N)C(=O)O)ccc1[O-]	mol29350	Nc1cc(C[C@H](N)C(=O)O)ccc1O
10.19	AttenGpKa training set	-1	-2	Nc1cc(C[C@H](N)C(=O)[O-])ccc1O,Nc1cc(C[C@H]([NH3+])C(=O)[O-])ccc1[O-],N[C@@H](Cc1ccc([O-])c([NH3+])c1)C(=O)[O-],Nc1cc(C[C@H](N)C(=O)O)ccc1[O-]	Nc1cc(C[C@H](N)C(=O)[O-])ccc1[O-]	mol29350	Nc1cc(C[C@H](N)C(=O)O)ccc1O
2.29	AttenGpKa training set	1	0	[NH3+][C@@H](Cc1ccc(O)c(O)c1)C(=O)O	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)c([O-])c1)C(=O)O,[NH3+][C@@H](Cc1ccc([O-])c(O)c1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)c(O)c1)C(=O)[O-]	mol5431	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
8.76	AttenGpKa training set	0	-1	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)c([O-])c1)C(=O)O,[NH3+][C@@H](Cc1ccc([O-])c(O)c1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)c(O)c1)C(=O)[O-]	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)[O-],[NH3+][C@@H](Cc1ccc(O)c([O-])c1)C(=O)[O-],N[C@@H](Cc1ccc(O)c([O-])c1)C(=O)O,N[C@@H](Cc1ccc([O-])c(O)c1)C(=O)O,[NH3+][C@@H](Cc1ccc([O-])c(O)c1)C(=O)[O-],[NH3+][C@@H](Cc1ccc([O-])c([O-])c1)C(=O)O	mol5431	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
9.96	AttenGpKa training set	-1	-2	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)[O-],[NH3+][C@@H](Cc1ccc(O)c([O-])c1)C(=O)[O-],N[C@@H](Cc1ccc(O)c([O-])c1)C(=O)O,N[C@@H](Cc1ccc([O-])c(O)c1)C(=O)O,[NH3+][C@@H](Cc1ccc([O-])c(O)c1)C(=O)[O-],[NH3+][C@@H](Cc1ccc([O-])c([O-])c1)C(=O)O	[NH3+][C@@H](Cc1ccc([O-])c([O-])c1)C(=O)[O-],N[C@@H](Cc1ccc(O)c([O-])c1)C(=O)[O-],N[C@@H](Cc1ccc([O-])c([O-])c1)C(=O)O,N[C@@H](Cc1ccc([O-])c(O)c1)C(=O)[O-]	mol5431	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
12.14	AttenGpKa training set	-2	-3	[NH3+][C@@H](Cc1ccc([O-])c([O-])c1)C(=O)[O-],N[C@@H](Cc1ccc(O)c([O-])c1)C(=O)[O-],N[C@@H](Cc1ccc([O-])c([O-])c1)C(=O)O,N[C@@H](Cc1ccc([O-])c(O)c1)C(=O)[O-]	N[C@@H](Cc1ccc([O-])c([O-])c1)C(=O)[O-]	mol5431	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
7.05	AttenGpKa training set	0	-1	CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	CC(=O)N[C@@H](Cc1c[n-]cn1)C(=O)O,CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	mol5394	CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
8.91	AttenGpKa training set	0	-1	[NH3+][C@H](Cc1cccc(Cl)c1)C(=O)[O-],N[C@H](Cc1cccc(Cl)c1)C(=O)O	N[C@H](Cc1cccc(Cl)c1)C(=O)[O-]	mol29351	NC(Cc1cccc(Cl)c1)C(=O)O
2.17	AttenGpKa training set	1	0	N[C@H](Cc1cccc(Cl)c1)C(O)=[OH+],[NH3+][C@H](Cc1cccc(Cl)c1)C(=O)O	[NH3+][C@H](Cc1cccc(Cl)c1)C(=O)[O-],N[C@H](Cc1cccc(Cl)c1)C(=O)O	mol29351	NC(Cc1cccc(Cl)c1)C(=O)O
8.96	AttenGpKa training set	0	-1	[NH3+][C@H](Cc1ccc(Cl)cc1)C(=O)[O-],N[C@H](Cc1ccc(Cl)cc1)C(=O)O	N[C@H](Cc1ccc(Cl)cc1)C(=O)[O-]	mol29352	NC(Cc1ccc(Cl)cc1)C(=O)O
2.08	AttenGpKa training set	1	0	N[C@H](Cc1ccc(Cl)cc1)C(O)=[OH+],[NH3+][C@H](Cc1ccc(Cl)cc1)C(=O)O	[NH3+][C@H](Cc1ccc(Cl)cc1)C(=O)[O-],N[C@H](Cc1ccc(Cl)cc1)C(=O)O	mol29352	NC(Cc1ccc(Cl)cc1)C(=O)O
8.94	AttenGpKa training set	0	-1	[NH3+][C@H](Cc1ccccc1CI)C(=O)[O-],N[C@H](Cc1ccccc1CI)C(=O)O	N[C@H](Cc1ccccc1CI)C(=O)[O-]	mol29353	NC(Cc1ccccc1CI)C(=O)O
2.23	AttenGpKa training set	1	0	N[C@H](Cc1ccccc1CI)C(O)=[OH+],[NH3+][C@H](Cc1ccccc1CI)C(=O)O	[NH3+][C@H](Cc1ccccc1CI)C(=O)[O-],N[C@H](Cc1ccccc1CI)C(=O)O	mol29353	NC(Cc1ccccc1CI)C(=O)O
3.46	AttenGpKa training set	0	-1	O=C(O)CC1C(=O)c2ccccc2C1=O	O=C([O-])CC1C(=O)c2ccccc2C1=O,O=C(O)C[C-]1C(=O)c2ccccc2C1=O	mol29354	O=C(O)CC1C(=O)c2ccccc2C1=O
3.56	AttenGpKa training set	0	-1	C=C[C@@H](NC(=O)c1ccccc1)C(=O)O	C=C[C@@H](NC(=O)c1ccccc1)C(=O)[O-],C=C[C@@H]([N-]C(=O)c1ccccc1)C(=O)O	mol29355	C=CC(NC(=O)c1ccccc1)C(=O)O
3.44	AttenGpKa training set	1	0	NC(=[OH+])N[C@@H](Cc1ccccc1)C(=O)O,NC(=O)N[C@@H](Cc1ccccc1)C(O)=[OH+]	NC(=O)N[C@@H](Cc1ccccc1)C(=O)O	mol29357	NC(=O)NC(Cc1ccccc1)C(=O)O
5.32	AttenGpKa training set	0	-1	O=C(O)[C@H]1CS[C@@H](c2ccccc2)N1,O=C([O-])[C@H]1CS[C@@H](c2ccccc2)[NH2+]1	O=C([O-])[C@H]1CS[C@@H](c2ccccc2)N1	mol29359	O=C(O)C1CSC(c2ccccc2)N1
3.79	AttenGpKa training set	0	-1	O=C(O)CNC(=O)OCc1ccccc1	O=C([O-])CNC(=O)OCc1ccccc1,O=C(O)C[N-]C(=O)OCc1ccccc1	mol29360	O=C(O)CNC(=O)OCc1ccccc1
4.77	AttenGpKa training set	0	-1	COc1ccc(C(=O)NCC(=O)O)cc1	COc1ccc(C(=O)[N-]CC(=O)O)cc1,COc1ccc(C(=O)NCC(=O)[O-])cc1	mol29361	COc1ccc(C(=O)NCC(=O)O)cc1
7.19	AttenGpKa training set	1	0	CCOC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1	CCOC(=O)[C@@H]([NH3+])Cc1ccc([O-])cc1,CCOC(=O)[C@@H](N)Cc1ccc(O)cc1	mol5487	CCOC(=O)[C@@H](N)Cc1ccc(O)cc1
9.755	AttenGpKa training set	0	-1	CCOC(=O)[C@@H]([NH3+])Cc1ccc([O-])cc1,CCOC(=O)[C@@H](N)Cc1ccc(O)cc1	CCOC(=O)[C@@H](N)Cc1ccc([O-])cc1	mol5487	CCOC(=O)[C@@H](N)Cc1ccc(O)cc1
2.34	AttenGpKa training set	1	0	COc1ccc(C[C@@H]([NH3+])C(=O)O)cc1O,COc1ccc(C[C@@H](N)C(O)=[OH+])cc1O	COc1ccc(C[C@@H](N)C(=O)O)cc1O,COc1ccc(C[C@@H]([NH3+])C(=O)[O-])cc1O,COc1ccc(C[C@@H]([NH3+])C(=O)O)cc1[O-]	mol29362	COc1ccc(CC(N)C(=O)O)cc1O
8.95	AttenGpKa training set	0	-1	COc1ccc(C[C@@H](N)C(=O)O)cc1O,COc1ccc(C[C@@H]([NH3+])C(=O)[O-])cc1O,COc1ccc(C[C@@H]([NH3+])C(=O)O)cc1[O-]	COc1ccc(C[C@@H](N)C(=O)O)cc1[O-],COc1ccc(C[C@@H]([NH3+])C(=O)[O-])cc1[O-],COc1ccc(C[C@@H](N)C(=O)[O-])cc1O	mol29362	COc1ccc(CC(N)C(=O)O)cc1O
10.23	AttenGpKa training set	-1	-2	COc1ccc(C[C@@H](N)C(=O)O)cc1[O-],COc1ccc(C[C@@H]([NH3+])C(=O)[O-])cc1[O-],COc1ccc(C[C@@H](N)C(=O)[O-])cc1O	COc1ccc(C[C@@H](N)C(=O)[O-])cc1[O-]	mol29362	COc1ccc(CC(N)C(=O)O)cc1O
2.24	AttenGpKa training set	1	0	COc1cc(C[C@@H]([NH3+])C(=O)O)ccc1O,COc1cc(C[C@@H](N)C(O)=[OH+])ccc1O	COc1cc(C[C@@H](N)C(=O)O)ccc1O,COc1cc(C[C@@H]([NH3+])C(=O)[O-])ccc1O,COc1cc(C[C@@H]([NH3+])C(=O)O)ccc1[O-]	mol29364	COc1cc(CC(N)C(=O)O)ccc1O
8.89	AttenGpKa training set	0	-1	COc1cc(C[C@@H](N)C(=O)O)ccc1O,COc1cc(C[C@@H]([NH3+])C(=O)[O-])ccc1O,COc1cc(C[C@@H]([NH3+])C(=O)O)ccc1[O-]	COc1cc(C[C@@H](N)C(=O)O)ccc1[O-],COc1cc(C[C@@H]([NH3+])C(=O)[O-])ccc1[O-],COc1cc(C[C@@H](N)C(=O)[O-])ccc1O	mol29364	COc1cc(CC(N)C(=O)O)ccc1O
10.25	AttenGpKa training set	-1	-2	COc1cc(C[C@@H](N)C(=O)O)ccc1[O-],COc1cc(C[C@@H]([NH3+])C(=O)[O-])ccc1[O-],COc1cc(C[C@@H](N)C(=O)[O-])ccc1O	COc1cc(C[C@@H](N)C(=O)[O-])ccc1[O-]	mol29364	COc1cc(CC(N)C(=O)O)ccc1O
5.95	AttenGpKa training set	0	-1	O=C([O-])[C@@H]1CS[C@H](C2CCCCC2)[NH2+]1,O=C(O)[C@@H]1CS[C@H](C2CCCCC2)N1	O=C([O-])[C@@H]1CS[C@H](C2CCCCC2)N1	mol29365	O=C(O)C1CSC(C2CCCCC2)N1
5.5	AttenGpKa training set	0	-1	Cc1ccc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)cc1,Cc1ccc([C@H]2N[C@H](C(=O)O)CS2)cc1	Cc1ccc([C@H]2N[C@H](C(=O)[O-])CS2)cc1	mol29367	Cc1ccc(C2NC(C(=O)O)CS2)cc1
7.31	AttenGpKa training set	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
2.65	AttenGpKa training set	1	0	[NH3+][C@@H](C[S-])C(=O)N[C@@H](CS)C(O)=[OH+],[NH3+][C@@H](C[S-])C(=[OH+])N[C@@H](CS)C(=O)O,N[C@@H](C[S-])C(=[OH+])N[C@@H](CS)C(O)=[OH+],[NH3+][C@@H](CS)C(=O)N[C@@H](CS)C(=O)O,[NH3+][C@@H](C[S-])C(=[OH+])N[C@@H](C[S-])C(O)=[OH+],N[C@@H](CS)C(=[OH+])N[C@@H](CS)C(=O)O,[NH3+][C@@H](CS)C(=O)N[C@@H](C[S-])C(O)=[OH+],N[C@@H](CS)C(=[OH+])N[C@@H](C[S-])C(O)=[OH+],[NH3+][C@@H](CS)C(=[OH+])N[C@@H](C[S-])C(=O)O,N[C@@H](CS)C(=O)N[C@@H](CS)C(O)=[OH+]	N[C@@H](C[S-])C(=[OH+])N[C@@H](C[S-])C(O)=[OH+],N[C@@H](C[S-])C(=[OH+])N[C@@H](CS)C(=O)O,[NH3+][C@@H](C[S-])C(=[OH+])N[C@@H](C[S-])C(=O)O,N[C@@H](CS)C(=O)N[C@@H](C[S-])C(O)=[OH+],[NH3+][C@@H](C[S-])C(=O)N[C@@H](C[S-])C(O)=[OH+],N[C@@H](CS)C(=[OH+])N[C@@H](C[S-])C(=O)O,[NH3+][C@@H](CS)C(=O)N[C@@H](C[S-])C(=O)O,N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)O,N[C@@H](C[S-])C(=O)N[C@@H](CS)C(O)=[OH+],[NH3+][C@@H](C[S-])C(=O)N[C@@H](CS)C(=O)O,[NH3+][C@@H](CS)C(=O)N[C@@H](CS)C(=O)[O-]	mol29368	N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)O
7.27	AttenGpKa training set	0	-1	N[C@@H](C[S-])C(=[OH+])N[C@@H](C[S-])C(O)=[OH+],N[C@@H](C[S-])C(=[OH+])N[C@@H](CS)C(=O)O,[NH3+][C@@H](C[S-])C(=[OH+])N[C@@H](C[S-])C(=O)O,N[C@@H](CS)C(=O)N[C@@H](C[S-])C(O)=[OH+],[NH3+][C@@H](C[S-])C(=O)N[C@@H](C[S-])C(O)=[OH+],N[C@@H](CS)C(=[OH+])N[C@@H](C[S-])C(=O)O,[NH3+][C@@H](CS)C(=O)N[C@@H](C[S-])C(=O)O,N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)O,N[C@@H](C[S-])C(=O)N[C@@H](CS)C(O)=[OH+],[NH3+][C@@H](C[S-])C(=O)N[C@@H](CS)C(=O)O,[NH3+][C@@H](CS)C(=O)N[C@@H](CS)C(=O)[O-]	[NH3+][C@@H](CS)C(=O)N[C@@H](C[S-])C(=O)[O-],N[C@@H](C[S-])C(=O)N[C@@H](C[S-])C(O)=[OH+],N[C@@H](C[S-])C(=[OH+])N[C@@H](C[S-])C(=O)O,[NH3+][C@@H](C[S-])C(=O)N[C@@H](C[S-])C(=O)O,N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)[O-],N[C@@H](CS)C(=O)N[C@@H](C[S-])C(=O)O,[NH3+][C@@H](C[S-])C(=O)N[C@@H](CS)C(=O)[O-],N[C@@H](CS)C(=O)[N-][C@@H](CS)C(=O)O,N[C@@H](C[S-])C(=O)N[C@@H](CS)C(=O)O	mol29368	N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)O
9.35	AttenGpKa training set	-2	-3	N[C@@H](CS)C(=O)N[C@@H](C[S-])C(=O)[O-],[NH3+][C@@H](C[S-])C(=O)N[C@@H](C[S-])C(=O)[O-],N[C@@H](CS)C(=O)[N-][C@@H](CS)C(=O)[O-],N[C@@H](C[S-])C(=O)N[C@@H](C[S-])C(=O)O,N[C@@H](C[S-])C(=O)[N-][C@@H](CS)C(=O)O,N[C@@H](C[S-])C(=O)N[C@@H](CS)C(=O)[O-],N[C@@H](CS)C(=O)[N-][C@@H](C[S-])C(=O)O	N[C@@H](CS)C(=O)[N-][C@@H](C[S-])C(=O)[O-],N[C@@H](C[S-])C(=O)[N-][C@@H](CS)C(=O)[O-],N[C@@H](C[S-])C(=O)N[C@@H](C[S-])C(=O)[O-],N[C@@H](C[S-])C(=O)[N-][C@@H](C[S-])C(=O)O	mol29368	N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)O
10.85	AttenGpKa training set	-2	-3	N[C@@H](CS)C(=O)N[C@@H](C[S-])C(=O)[O-],[NH3+][C@@H](C[S-])C(=O)N[C@@H](C[S-])C(=O)[O-],N[C@@H](CS)C(=O)[N-][C@@H](CS)C(=O)[O-],N[C@@H](C[S-])C(=O)N[C@@H](C[S-])C(=O)O,N[C@@H](C[S-])C(=O)[N-][C@@H](CS)C(=O)O,N[C@@H](C[S-])C(=O)N[C@@H](CS)C(=O)[O-],N[C@@H](CS)C(=O)[N-][C@@H](C[S-])C(=O)O	N[C@@H](CS)C(=O)[N-][C@@H](C[S-])C(=O)[O-],N[C@@H](C[S-])C(=O)[N-][C@@H](CS)C(=O)[O-],N[C@@H](C[S-])C(=O)N[C@@H](C[S-])C(=O)[O-],N[C@@H](C[S-])C(=O)[N-][C@@H](C[S-])C(=O)O	mol29368	N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)O
3.5	AttenGpKa training set	0	-1	O=C(O)CNC(=O)c1ccc([N+](=O)[O-])cc1	O=C(O)C[N-]C(=O)c1ccc([N+](=O)[O-])cc1,O=C([O-])CNC(=O)c1ccc([N+](=O)[O-])cc1	mol29369	O=C(O)CNC(=O)c1ccc([N+](=O)[O-])cc1
1.475	AttenGpKa training set	1	0	C[N+](C)(C)[C@@H](Cc1ccc(O)cc1)C(=O)O	C[N+](C)(C)[C@@H](Cc1ccc(O)cc1)C(=O)[O-],C[N+](C)(C)[C@@H](Cc1ccc([O-])cc1)C(=O)O	mol29370	C[N+](C)(C)[C@@H](Cc1ccc(O)cc1)C(=O)O
9.8	AttenGpKa training set	0	-1	C[N+](C)(C)[C@@H](Cc1ccc(O)cc1)C(=O)[O-],C[N+](C)(C)[C@@H](Cc1ccc([O-])cc1)C(=O)O	C[N+](C)(C)[C@@H](Cc1ccc([O-])cc1)C(=O)[O-]	mol29371	C[N+](C)(C)[C@@H](Cc1ccc(O)cc1)C(=O)[O-]
5.67	AttenGpKa training set	0	-1	O=C(O)[C@@H]1CS[C@@H](c2ccccc2O)N1,O=C([O-])[C@@H]1CS[C@@H](c2ccccc2O)[NH2+]1,O=C(O)[C@@H]1CS[C@@H](c2ccccc2[O-])[NH2+]1	O=C([O-])[C@@H]1CS[C@@H](c2ccccc2O)N1,O=C(O)[C@@H]1CS[C@@H](c2ccccc2[O-])N1,O=C([O-])[C@@H]1CS[C@@H](c2ccccc2[O-])[NH2+]1	mol29372	O=C(O)C1CSC(c2ccccc2O)N1
5.51	AttenGpKa training set	0	-1	O=C(O)[C@@H]1CS[C@@H](c2ccc(O)cc2)N1,O=C(O)[C@@H]1CS[C@@H](c2ccc([O-])cc2)[NH2+]1,O=C([O-])[C@@H]1CS[C@@H](c2ccc(O)cc2)[NH2+]1	O=C([O-])[C@@H]1CS[C@@H](c2ccc([O-])cc2)[NH2+]1,O=C(O)[C@@H]1CS[C@@H](c2ccc([O-])cc2)N1,O=C([O-])[C@@H]1CS[C@@H](c2ccc(O)cc2)N1	mol29373	O=C(O)C1CSC(c2ccc(O)cc2)N1
2.48	AttenGpKa training set	1	0	COc1ccc(C[C@@H]([NH3+])C(=O)O)cc1OC,COc1ccc(C[C@@H](N)C(O)=[OH+])cc1OC	COc1ccc(C[C@@H]([NH3+])C(=O)[O-])cc1OC,COc1ccc(C[C@@H](N)C(=O)O)cc1OC	mol29374	COc1ccc(CC(N)C(=O)O)cc1OC
9.13	AttenGpKa training set	0	-1	COc1ccc(C[C@@H]([NH3+])C(=O)[O-])cc1OC,COc1ccc(C[C@@H](N)C(=O)O)cc1OC	COc1ccc(C[C@@H](N)C(=O)[O-])cc1OC	mol29374	COc1ccc(CC(N)C(=O)O)cc1OC
3.52	AttenGpKa training set	0	-1	Cc1ccc(S(=O)(=O)NCC(=O)O)cc1,Cc1ccc(S(=O)(=O)[NH2+]CC(=O)[O-])cc1	Cc1ccc(S(=O)(=O)NCC(=O)[O-])cc1,Cc1ccc(S(=O)(=O)[N-]CC(=O)O)cc1	mol14319	Cc1ccc(S(=O)(=O)NCC(=O)O)cc1
5.36	AttenGpKa training set	0	-1	O=C(O)[C@@H]1CS[C@@H](/C=C/c2ccccc2)N1,O=C([O-])[C@@H]1CS[C@@H](/C=C/c2ccccc2)[NH2+]1	O=C([O-])[C@@H]1CS[C@@H](/C=C/c2ccccc2)N1	mol29376	O=C(O)C1CSC(/C=C/c2ccccc2)N1
3.03	AttenGpKa training set	0	-1	CC[C@@](NC(=O)NC)(C(=O)O)c1ccccc1	CC[C@@]([N-]C(=O)NC)(C(=O)O)c1ccccc1,CC[C@@](NC(=O)NC)(C(=O)[O-])c1ccccc1,CC[C@@](NC(=O)[N-]C)(C(=O)O)c1ccccc1	mol29377	CCC(NC(=O)NC)(C(=O)O)c1ccccc1
5.8	AttenGpKa training set	0	-1	COc1ccc([C@H]2N[C@H](C(=O)O)CS2)cc1,COc1ccc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)cc1	COc1ccc([C@H]2N[C@H](C(=O)[O-])CS2)cc1	mol29378	COc1ccc(C2NC(C(=O)O)CS2)cc1
4.96	AttenGpKa training set	0	-1	O=C(O)[C@@H]1CS[C@@H](c2ccccc2Cl)N1,O=C([O-])[C@@H]1CS[C@@H](c2ccccc2Cl)[NH2+]1	O=C([O-])[C@@H]1CS[C@@H](c2ccccc2Cl)N1	mol29380	O=C(O)C1CSC(c2ccccc2Cl)N1
5.24	AttenGpKa training set	0	-1	O=C([O-])[C@@H]1CS[C@H](c2ccc(Cl)cc2)[NH2+]1,O=C(O)[C@@H]1CS[C@H](c2ccc(Cl)cc2)N1	O=C([O-])[C@@H]1CS[C@H](c2ccc(Cl)cc2)N1	mol29381	O=C(O)C1CSC(c2ccc(Cl)cc2)N1
3.43	AttenGpKa training set	0	-1	Cc1ccc(S(=O)(=O)N(C)CC(=O)O)cc1,Cc1ccc(S(=O)(=O)[NH+](C)CC(=O)[O-])cc1	Cc1ccc(S(=O)(=O)N(C)CC(=O)[O-])cc1	mol29382	Cc1ccc(S(=O)(=O)N(C)CC(=O)O)cc1
8.4	AttenGpKa training set	0	-1	O=S(=O)([O-])CCC[NH2+]C(CO)(CO)CO,O=S(=O)(O)CCCNC(CO)(CO)CO	O=S(=O)(O)CCCNC(C[O-])(CO)CO,O=S(=O)([O-])CCCNC(CO)(CO)CO	mol29383	O=S(=O)(O)CCCNC(CO)(CO)CO
10.26	AttenGpKa training set	-1	-2	[NH-]S(=O)(=O)c1ccc(C[C@@H](N)C(=O)O)cc1,N[C@H](Cc1ccc(S(N)(=O)=O)cc1)C(=O)[O-]	[NH-]S(=O)(=O)c1ccc(C[C@@H](N)C(=O)[O-])cc1	mol29384	NC(Cc1ccc(S(N)(=O)=O)cc1)C(=O)O
8.64	AttenGpKa training set	0	-1	NS(=O)(=O)c1ccc(C[C@@H]([NH3+])C(=O)[O-])cc1,N[C@H](Cc1ccc(S(N)(=O)=O)cc1)C(=O)O,N[C@H](Cc1ccc(S([NH3+])(=O)=O)cc1)C(=O)[O-]	[NH-]S(=O)(=O)c1ccc(C[C@@H](N)C(=O)O)cc1,N[C@H](Cc1ccc(S(N)(=O)=O)cc1)C(=O)[O-]	mol29384	NC(Cc1ccc(S(N)(=O)=O)cc1)C(=O)O
1.99	AttenGpKa training set	1	0	NS(=O)(=O)c1ccc(C[C@@H]([NH3+])C(=O)O)cc1,N[C@H](Cc1ccc(S([NH3+])(=O)=O)cc1)C(=O)O,N[C@H](Cc1ccc(S(N)(=O)=O)cc1)C(O)=[OH+],[NH3+][C@H](Cc1ccc(S([NH3+])(=O)=O)cc1)C(=O)[O-]	NS(=O)(=O)c1ccc(C[C@@H]([NH3+])C(=O)[O-])cc1,N[C@H](Cc1ccc(S(N)(=O)=O)cc1)C(=O)O,N[C@H](Cc1ccc(S([NH3+])(=O)=O)cc1)C(=O)[O-]	mol29384	NC(Cc1ccc(S(N)(=O)=O)cc1)C(=O)O
5.83	AttenGpKa training set	0	-1	C[NH+](C)c1ccc([C@H]2N[C@H](C(=O)[O-])CS2)cc1,CN(C)c1ccc([C@H]2N[C@H](C(=O)O)CS2)cc1,CN(C)c1ccc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)cc1	CN(C)c1ccc([C@H]2N[C@H](C(=O)[O-])CS2)cc1	mol29385	CN(C)c1ccc(C2NC(C(=O)O)CS2)cc1
5.01	AttenGpKa training set	0	-1	O=C(O)c1ccc([C@H]2N[C@@H](C(=O)O)CS2)cc1,O=C([O-])c1ccc([C@H]2[NH2+][C@@H](C(=O)O)CS2)cc1,O=C(O)c1ccc([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc1	O=C([O-])c1ccc([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc1,O=C(O)c1ccc([C@H]2N[C@@H](C(=O)[O-])CS2)cc1,O=C([O-])c1ccc([C@H]2N[C@@H](C(=O)O)CS2)cc1	mol29386	O=C(O)c1ccc(C2NC(C(=O)O)CS2)cc1
4.7	AttenGpKa training set	0	-1	O=C(O)[C@H]1CS[C@@H](c2cccc([N+](=O)[O-])c2)N1,O=C([O-])[C@H]1CS[C@@H](c2cccc([N+](=O)[O-])c2)[NH2+]1	O=C([O-])[C@H]1CS[C@@H](c2cccc([N+](=O)[O-])c2)N1	mol29387	O=C(O)C1CSC(c2cccc([N+](=O)[O-])c2)N1
9.2	AttenGpKa training set	0	-1	[NH3+][C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)[O-],N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O	N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)[O-]	mol8489	NC(Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O
2.2	AttenGpKa training set	1	0	[NH3+][C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O	[NH3+][C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)[O-],N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O	mol8489	NC(Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O
5.39	AttenGpKa training set	0	-1	COc1cccc([C@@H]2N[C@H](C(=O)O)CS2)c1O,COc1cccc([C@@H]2[NH2+][C@H](C(=O)O)CS2)c1[O-],COc1cccc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)c1O	COc1cccc([C@@H]2N[C@H](C(=O)O)CS2)c1[O-],COc1cccc([C@@H]2N[C@H](C(=O)[O-])CS2)c1O,COc1cccc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)c1[O-]	mol29388	COc1cccc(C2NC(C(=O)O)CS2)c1O
3.01	AttenGpKa training set	1	0	NC(=[OH+])NC(C(=O)O)(c1ccccc1)c1ccccc1,NC(=O)NC(C(O)=[OH+])(c1ccccc1)c1ccccc1	NC(=O)NC(C(=O)O)(c1ccccc1)c1ccccc1	mol29389	NC(=O)NC(C(=O)O)(c1ccccc1)c1ccccc1
1.62	AttenGpKa training set	2	1	N=C(NCCC[C@H]([NH3+])C(=O)O)N[C@@H](CC(O)=[OH+])C(=O)O,N=C(NCCC[C@H](N)C(O)=[OH+])N[C@@H](CC(O)=[OH+])C(=O)O,N[C@@H](CCCNC(=[NH2+])N[C@@H](CC(=O)O)C(O)=[OH+])C(=O)O,N=C(NCCC[C@H](N)C(=O)O)N[C@@H](CC(O)=[OH+])C(O)=[OH+],N[C@@H](CCCNC(=[NH2+])N[C@@H](CC(=O)O)C(=O)O)C(O)=[OH+],N=C(NCCC[C@H]([NH3+])C(O)=[OH+])N[C@@H](CC(=O)O)C(=O)O,[NH2+]=C(NCCC[C@H]([NH3+])C(=O)O)N[C@@H](CC(=O)O)C(=O)O,N=C(NCCC[C@H]([NH3+])C(=O)O)N[C@@H](CC(=O)O)C(O)=[OH+],N=C(NCCC[C@H](N)C(O)=[OH+])N[C@@H](CC(=O)O)C(O)=[OH+],N[C@@H](CCCNC(=[NH2+])N[C@@H](CC(O)=[OH+])C(=O)O)C(=O)O	N=C(NCCC[C@H](N)C(O)=[OH+])N[C@@H](CC(=O)O)C(=O)O,N=C(NCCC[C@H]([NH3+])C(=O)O)N[C@@H](CC(=O)O)C(=O)O,[NH2+]=C(NCCC[C@H]([NH3+])C(=O)O)N[C@@H](CC(=O)[O-])C(=O)O,N[C@@H](CCCNC(=[NH2+])N[C@@H](CC(=O)O)C(=O)O)C(=O)O,[NH2+]=C(NCCC[C@H]([NH3+])C(=O)[O-])N[C@@H](CC(=O)O)C(=O)O,N=C(NCCC[C@H](N)C(=O)O)N[C@@H](CC(=O)O)C(O)=[OH+],N=C(NCCC[C@H](N)C(=O)O)N[C@@H](CC(O)=[OH+])C(=O)O,[NH2+]=C(NCCC[C@H]([NH3+])C(=O)O)N[C@@H](CC(=O)O)C(=O)[O-]	mol29390	N=C(NCCC[C@H](N)C(=O)O)N[C@@H](CC(=O)O)C(=O)O
2.7	AttenGpKa training set	2	1	N=C(NCCC[C@H]([NH3+])C(=O)O)N[C@@H](CC(O)=[OH+])C(=O)O,N=C(NCCC[C@H](N)C(O)=[OH+])N[C@@H](CC(O)=[OH+])C(=O)O,N[C@@H](CCCNC(=[NH2+])N[C@@H](CC(=O)O)C(O)=[OH+])C(=O)O,N=C(NCCC[C@H](N)C(=O)O)N[C@@H](CC(O)=[OH+])C(O)=[OH+],N[C@@H](CCCNC(=[NH2+])N[C@@H](CC(=O)O)C(=O)O)C(O)=[OH+],N=C(NCCC[C@H]([NH3+])C(O)=[OH+])N[C@@H](CC(=O)O)C(=O)O,[NH2+]=C(NCCC[C@H]([NH3+])C(=O)O)N[C@@H](CC(=O)O)C(=O)O,N=C(NCCC[C@H]([NH3+])C(=O)O)N[C@@H](CC(=O)O)C(O)=[OH+],N=C(NCCC[C@H](N)C(O)=[OH+])N[C@@H](CC(=O)O)C(O)=[OH+],N[C@@H](CCCNC(=[NH2+])N[C@@H](CC(O)=[OH+])C(=O)O)C(=O)O	N=C(NCCC[C@H](N)C(O)=[OH+])N[C@@H](CC(=O)O)C(=O)O,N=C(NCCC[C@H]([NH3+])C(=O)O)N[C@@H](CC(=O)O)C(=O)O,[NH2+]=C(NCCC[C@H]([NH3+])C(=O)O)N[C@@H](CC(=O)[O-])C(=O)O,N[C@@H](CCCNC(=[NH2+])N[C@@H](CC(=O)O)C(=O)O)C(=O)O,[NH2+]=C(NCCC[C@H]([NH3+])C(=O)[O-])N[C@@H](CC(=O)O)C(=O)O,N=C(NCCC[C@H](N)C(=O)O)N[C@@H](CC(=O)O)C(O)=[OH+],N=C(NCCC[C@H](N)C(=O)O)N[C@@H](CC(O)=[OH+])C(=O)O,[NH2+]=C(NCCC[C@H]([NH3+])C(=O)O)N[C@@H](CC(=O)O)C(=O)[O-]	mol29390	N=C(NCCC[C@H](N)C(=O)O)N[C@@H](CC(=O)O)C(=O)O
4.26	AttenGpKa training set	0	-1	N=C(NCCC[C@H]([NH3+])C(=O)O)N[C@@H](CC(=O)[O-])C(=O)O,N=C(NCCC[C@H](N)C(=O)O)N[C@@H](CC(=O)O)C(=O)O,N=C(NCCC[C@H]([NH3+])C(=O)O)N[C@@H](CC(=O)O)C(=O)[O-],N=C(NCCC[C@H]([NH3+])C(=O)[O-])N[C@@H](CC(=O)O)C(=O)O,N[C@@H](CCCNC(=[NH2+])N[C@@H](CC(=O)[O-])C(=O)O)C(=O)O,[NH2+]=C(NCCC[C@H]([NH3+])C(=O)[O-])N[C@@H](CC(=O)[O-])C(=O)O,N[C@@H](CCCNC(=[NH2+])N[C@@H](CC(=O)O)C(=O)O)C(=O)[O-],[NH2+]=C(NCCC[C@H]([NH3+])C(=O)[O-])N[C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CCCNC(=[NH2+])N[C@@H](CC(=O)O)C(=O)[O-])C(=O)O,[NH2+]=C(NCCC[C@H]([NH3+])C(=O)O)N[C@@H](CC(=O)[O-])C(=O)[O-]	[NH2+]=C(NCCC[C@H]([NH3+])C(=O)[O-])N[C@@H](CC(=O)[O-])C(=O)[O-],N=C(NCCC[C@H]([NH3+])C(=O)[O-])N[C@@H](CC(=O)O)C(=O)[O-],N=C([N-]CCC[C@H](N)C(=O)O)N[C@@H](CC(=O)O)C(=O)O,N=C(NCCC[C@H]([NH3+])C(=O)[O-])N[C@@H](CC(=O)[O-])C(=O)O,N[C@@H](CCCNC(=[NH2+])N[C@@H](CC(=O)[O-])C(=O)O)C(=O)[O-],[N-]=C(NCCC[C@H](N)C(=O)O)N[C@@H](CC(=O)O)C(=O)O,N=C([N-][C@@H](CC(=O)O)C(=O)O)NCCC[C@H](N)C(=O)O,N=C(NCCC[C@H](N)C(=O)[O-])N[C@@H](CC(=O)O)C(=O)O,N=C(NCCC[C@H](N)C(=O)O)N[C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CCCNC(=[NH2+])N[C@@H](CC(=O)O)C(=O)[O-])C(=O)[O-],N[C@@H](CCCNC(=[NH2+])N[C@@H](CC(=O)[O-])C(=O)[O-])C(=O)O,N=C(NCCC[C@H]([NH3+])C(=O)O)N[C@@H](CC(=O)[O-])C(=O)[O-],N=C(NCCC[C@H](N)C(=O)O)N[C@@H](CC(=O)[O-])C(=O)O	mol29390	N=C(NCCC[C@H](N)C(=O)O)N[C@@H](CC(=O)O)C(=O)O
9.58	AttenGpKa training set	-1	-2	[NH2+]=C(NCCC[C@H]([NH3+])C(=O)[O-])N[C@@H](CC(=O)[O-])C(=O)[O-],N=C(NCCC[C@H]([NH3+])C(=O)[O-])N[C@@H](CC(=O)O)C(=O)[O-],N=C([N-]CCC[C@H](N)C(=O)O)N[C@@H](CC(=O)O)C(=O)O,N=C(NCCC[C@H]([NH3+])C(=O)[O-])N[C@@H](CC(=O)[O-])C(=O)O,N[C@@H](CCCNC(=[NH2+])N[C@@H](CC(=O)[O-])C(=O)O)C(=O)[O-],[N-]=C(NCCC[C@H](N)C(=O)O)N[C@@H](CC(=O)O)C(=O)O,N=C([N-][C@@H](CC(=O)O)C(=O)O)NCCC[C@H](N)C(=O)O,N=C(NCCC[C@H](N)C(=O)[O-])N[C@@H](CC(=O)O)C(=O)O,N=C(NCCC[C@H](N)C(=O)O)N[C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CCCNC(=[NH2+])N[C@@H](CC(=O)O)C(=O)[O-])C(=O)[O-],N[C@@H](CCCNC(=[NH2+])N[C@@H](CC(=O)[O-])C(=O)[O-])C(=O)O,N=C(NCCC[C@H]([NH3+])C(=O)O)N[C@@H](CC(=O)[O-])C(=O)[O-],N=C(NCCC[C@H](N)C(=O)O)N[C@@H](CC(=O)[O-])C(=O)O	N=C([N-]CCC[C@H](N)C(=O)O)N[C@@H](CC(=O)O)C(=O)[O-],N=C(NCCC[C@H]([NH3+])C(=O)[O-])N[C@@H](CC(=O)[O-])C(=O)[O-],[N-]=C(NCCC[C@H](N)C(=O)[O-])N[C@@H](CC(=O)O)C(=O)O,[N-]=C(NCCC[C@H](N)C(=O)O)N[C@@H](CC(=O)O)C(=O)[O-],N=C([N-][C@@H](CC(=O)O)C(=O)[O-])NCCC[C@H](N)C(=O)O,N=C(NCCC[C@H](N)C(=O)[O-])N[C@@H](CC(=O)O)C(=O)[O-],[N-]=C([N-][C@@H](CC(=O)O)C(=O)O)NCCC[C@H](N)C(=O)O,[N-]=C([N-]CCC[C@H](N)C(=O)O)N[C@@H](CC(=O)O)C(=O)O,[N-]=C(NCCC[C@H](N)C(=O)O)N[C@@H](CC(=O)[O-])C(=O)O,N=C([N-]CCC[C@H](N)C(=O)O)[N-][C@@H](CC(=O)O)C(=O)O,N=C([N-][C@@H](CC(=O)[O-])C(=O)O)NCCC[C@H](N)C(=O)O,N=C(NCCC[C@H](N)C(=O)O)N[C@@H](CC(=O)[O-])C(=O)[O-],N=C([N-]CCC[C@H](N)C(=O)O)N[C@@H](CC(=O)[O-])C(=O)O,N=C(NCCC[C@H](N)C(=O)[O-])N[C@@H](CC(=O)[O-])C(=O)O,N=C([N-]CCC[C@H](N)C(=O)[O-])N[C@@H](CC(=O)O)C(=O)O,N[C@@H](CCCNC(=[NH2+])N[C@@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-],N=C([N-][C@@H](CC(=O)O)C(=O)O)NCCC[C@H](N)C(=O)[O-]	mol29390	N=C(NCCC[C@H](N)C(=O)O)N[C@@H](CC(=O)O)C(=O)O
12.0	AttenGpKa training set	-2	-3	N=C([N-]CCC[C@H](N)C(=O)O)N[C@@H](CC(=O)O)C(=O)[O-],N=C(NCCC[C@H]([NH3+])C(=O)[O-])N[C@@H](CC(=O)[O-])C(=O)[O-],[N-]=C(NCCC[C@H](N)C(=O)[O-])N[C@@H](CC(=O)O)C(=O)O,[N-]=C(NCCC[C@H](N)C(=O)O)N[C@@H](CC(=O)O)C(=O)[O-],N=C([N-][C@@H](CC(=O)O)C(=O)[O-])NCCC[C@H](N)C(=O)O,N=C(NCCC[C@H](N)C(=O)[O-])N[C@@H](CC(=O)O)C(=O)[O-],[N-]=C([N-][C@@H](CC(=O)O)C(=O)O)NCCC[C@H](N)C(=O)O,[N-]=C([N-]CCC[C@H](N)C(=O)O)N[C@@H](CC(=O)O)C(=O)O,[N-]=C(NCCC[C@H](N)C(=O)O)N[C@@H](CC(=O)[O-])C(=O)O,N=C([N-]CCC[C@H](N)C(=O)O)[N-][C@@H](CC(=O)O)C(=O)O,N=C([N-][C@@H](CC(=O)[O-])C(=O)O)NCCC[C@H](N)C(=O)O,N=C(NCCC[C@H](N)C(=O)O)N[C@@H](CC(=O)[O-])C(=O)[O-],N=C([N-]CCC[C@H](N)C(=O)O)N[C@@H](CC(=O)[O-])C(=O)O,N=C(NCCC[C@H](N)C(=O)[O-])N[C@@H](CC(=O)[O-])C(=O)O,N=C([N-]CCC[C@H](N)C(=O)[O-])N[C@@H](CC(=O)O)C(=O)O,N[C@@H](CCCNC(=[NH2+])N[C@@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-],N=C([N-][C@@H](CC(=O)O)C(=O)O)NCCC[C@H](N)C(=O)[O-]	[N-]=C([N-]CCC[C@H](N)C(=O)O)N[C@@H](CC(=O)O)C(=O)[O-],N=C([N-]CCC[C@H](N)C(=O)O)[N-][C@@H](CC(=O)[O-])C(=O)O,[N-]=C(NCCC[C@H](N)C(=O)[O-])N[C@@H](CC(=O)[O-])C(=O)O,[N-]=C([N-]CCC[C@H](N)C(=O)[O-])N[C@@H](CC(=O)O)C(=O)O,N=C([N-]CCC[C@H](N)C(=O)[O-])N[C@@H](CC(=O)O)C(=O)[O-],N=C([N-]CCC[C@H](N)C(=O)[O-])[N-][C@@H](CC(=O)O)C(=O)O,[N-]=C([N-]CCC[C@H](N)C(=O)O)N[C@@H](CC(=O)[O-])C(=O)O,N=C([N-][C@@H](CC(=O)[O-])C(=O)O)NCCC[C@H](N)C(=O)[O-],[N-]=C([N-]CCC[C@H](N)C(=O)O)[N-][C@@H](CC(=O)O)C(=O)O,N=C([N-]CCC[C@H](N)C(=O)O)[N-][C@@H](CC(=O)O)C(=O)[O-],[N-]=C(NCCC[C@H](N)C(=O)O)N[C@@H](CC(=O)[O-])C(=O)[O-],[N-]=C([N-][C@@H](CC(=O)[O-])C(=O)O)NCCC[C@H](N)C(=O)O,N=C(NCCC[C@H](N)C(=O)[O-])N[C@@H](CC(=O)[O-])C(=O)[O-],N=C([N-][C@@H](CC(=O)[O-])C(=O)[O-])NCCC[C@H](N)C(=O)O,[N-]=C([N-][C@@H](CC(=O)O)C(=O)[O-])NCCC[C@H](N)C(=O)O,[N-]=C(NCCC[C@H](N)C(=O)[O-])N[C@@H](CC(=O)O)C(=O)[O-],N=C([N-]CCC[C@H](N)C(=O)[O-])N[C@@H](CC(=O)[O-])C(=O)O,N=C([N-][C@@H](CC(=O)O)C(=O)[O-])NCCC[C@H](N)C(=O)[O-],[N-]=C([N-][C@@H](CC(=O)O)C(=O)O)NCCC[C@H](N)C(=O)[O-],N=C([N-]CCC[C@H](N)C(=O)O)N[C@@H](CC(=O)[O-])C(=O)[O-]	mol29390	N=C(NCCC[C@H](N)C(=O)O)N[C@@H](CC(=O)O)C(=O)O
6.8	AttenGpKa training set	0	-1	[NH3+][C@@H](C(=O)[O-])C(F)(F)c1c(F)c(F)c(F)c(F)c1F,N[C@@H](C(=O)O)C(F)(F)c1c(F)c(F)c(F)c(F)c1F	N[C@@H](C(=O)[O-])C(F)(F)c1c(F)c(F)c(F)c(F)c1F	mol29391	NC(C(=O)O)C(F)(F)c1c(F)c(F)c(F)c(F)c1F
2.3	AttenGpKa training set	1	0	N[C@@H](C(O)=[OH+])C(F)(F)c1c(F)c(F)c(F)c(F)c1F,[NH3+][C@@H](C(=O)O)C(F)(F)c1c(F)c(F)c(F)c(F)c1F	[NH3+][C@@H](C(=O)[O-])C(F)(F)c1c(F)c(F)c(F)c(F)c1F,N[C@@H](C(=O)O)C(F)(F)c1c(F)c(F)c(F)c(F)c1F	mol29391	NC(C(=O)O)C(F)(F)c1c(F)c(F)c(F)c(F)c1F
5.54	AttenGpKa training set	0	-1	O=C(O)[C@@H]1CS[C@@H](c2cc(Br)ccc2O)N1,O=C([O-])[C@@H]1CS[C@@H](c2cc(Br)ccc2O)[NH2+]1,O=C(O)[C@@H]1CS[C@@H](c2cc(Br)ccc2[O-])[NH2+]1	O=C([O-])[C@@H]1CS[C@@H](c2cc(Br)ccc2O)N1,O=C(O)[C@@H]1CS[C@@H](c2cc(Br)ccc2[O-])N1,O=C([O-])[C@@H]1CS[C@@H](c2cc(Br)ccc2[O-])[NH2+]1	mol29392	O=C(O)C1CSC(c2cc(Br)ccc2O)N1
10.3	AttenGpKa training set	-1	-2	C[C@H](Br)C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O,C[C@H](Br)C(=O)[N-][C@@H](Cc1ccc(O)cc1)C(=O)O,C[C@H](Br)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	C[C@H](Br)C(=O)[N-][C@@H](Cc1ccc(O)cc1)C(=O)[O-],C[C@H](Br)C(=O)[N-][C@@H](Cc1ccc([O-])cc1)C(=O)O,C[C@H](Br)C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-]	mol29393	CC(Br)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
3.6	AttenGpKa training set	0	-1	C[C@H](Br)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	C[C@H](Br)C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O,C[C@H](Br)C(=O)[N-][C@@H](Cc1ccc(O)cc1)C(=O)O,C[C@H](Br)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	mol29393	CC(Br)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
5.17	AttenGpKa training set	0	-1	O=C(O)[C@@H]1CS[C@@H](c2ccc([C@H]3N[C@@H](C(=O)O)CS3)cc2)N1,O=C([O-])[C@@H]1CS[C@@H](c2ccc([C@H]3N[C@@H](C(=O)O)CS3)cc2)[NH2+]1,O=C([O-])[C@@H]1CS[C@@H](c2ccc([C@H]3[NH2+][C@@H](C(=O)O)CS3)cc2)N1,O=C([O-])[C@@H]1CS[C@@H](c2ccc([C@H]3[NH2+][C@@H](C(=O)[O-])CS3)cc2)[NH2+]1	O=C([O-])[C@@H]1CS[C@@H](c2ccc([C@H]3N[C@@H](C(=O)O)CS3)cc2)N1,O=C([O-])[C@@H]1CS[C@@H](c2ccc([C@H]3N[C@@H](C(=O)[O-])CS3)cc2)[NH2+]1	mol29394	O=C(O)C1CSC(c2ccc(C3NC(C(=O)O)CS3)cc2)N1
2.12	AttenGpKa training set	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	AttenGpKa training set	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
9.47	AttenGpKa training set	-1	-2	N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)[O-],[NH3+][C@@H](Cc1cc(I)c([O-])c(I)c1)C(=O)[O-],N[C@@H](Cc1cc(I)c([O-])c(I)c1)C(=O)O	N[C@@H](Cc1cc(I)c([O-])c(I)c1)C(=O)[O-]	mol5482	N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O
3.23	AttenGpKa training set	0	-1	NC(C(=O)O)C(=O)O,[NH3+]C(C(=O)[O-])C(=O)O	[NH3+]C(C(=O)[O-])C(=O)[O-],NC(C(=O)[O-])C(=O)O	mol9035	NC(C(=O)O)C(=O)O
9.83	AttenGpKa training set	-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
9.695	AttenGpKa training set	0	-1	O=C(O)[C@@H]1C[C@H](O)CN1,O=C([O-])[C@@H]1C[C@H](O)C[NH2+]1	O=C([O-])[C@@H]1C[C@H](O)CN1,O=C(O)[C@@H]1C[C@H]([O-])CN1	mol29396	O=C(O)[C@@H]1CC(O)CN1
1.87	AttenGpKa training set	1	0	OC(=[OH+])[C@@H]1C[C@H](O)CN1,O=C(O)[C@@H]1C[C@H]([OH2+])CN1,O=C(O)[C@@H]1C[C@H](O)C[NH2+]1	O=C(O)[C@@H]1C[C@H](O)CN1,O=C([O-])[C@@H]1C[C@H](O)C[NH2+]1	mol29396	O=C(O)[C@@H]1CC(O)CN1
2.98	AttenGpKa training set	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	AttenGpKa training set	-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
1.99	AttenGpKa training set	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	AttenGpKa training set	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
10.0	AttenGpKa training set	-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
1.85	AttenGpKa training set	1	0	CN[C@H](CC(O)=[OH+])C(=O)O,C[NH2+][C@H](CC(=O)O)C(=O)O,CN[C@H](CC(=O)O)C(O)=[OH+]	CN[C@H](CC(=O)O)C(=O)O,C[NH2+][C@H](CC(=O)O)C(=O)[O-],C[NH2+][C@H](CC(=O)[O-])C(=O)O	mol29397	CNC(CC(=O)O)C(=O)O
3.54	AttenGpKa training set	0	-1	CN[C@H](CC(=O)O)C(=O)O,C[NH2+][C@H](CC(=O)O)C(=O)[O-],C[NH2+][C@H](CC(=O)[O-])C(=O)O	C[NH2+][C@H](CC(=O)[O-])C(=O)[O-],CN[C@H](CC(=O)O)C(=O)[O-],CN[C@H](CC(=O)[O-])C(=O)O	mol29397	CNC(CC(=O)O)C(=O)O
10.06	AttenGpKa training set	-1	-2	C[NH2+][C@H](CC(=O)[O-])C(=O)[O-],CN[C@H](CC(=O)O)C(=O)[O-],CN[C@H](CC(=O)[O-])C(=O)O	CN[C@H](CC(=O)[O-])C(=O)[O-]	mol29397	CNC(CC(=O)O)C(=O)O
2.19	AttenGpKa training set	1	0	[NH3+][C@@H](CCC(=O)O)C(=O)O	N[C@@H](CCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)O	mol5351	N[C@@H](CCC(=O)O)C(=O)O
4.45	AttenGpKa training set	0	-1	N[C@@H](CCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)O	N[C@@H](CCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]	mol5351	N[C@@H](CCC(=O)O)C(=O)O
9.73	AttenGpKa training set	-1	-2	N[C@@H](CCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]	N[C@@H](CCC(=O)[O-])C(=O)[O-]	mol5351	N[C@@H](CCC(=O)O)C(=O)O
2.81	AttenGpKa training set	0	-1	CN(CC(=O)O)CC(=O)O,C[NH+](CC(=O)[O-])CC(=O)O	C[NH+](CC(=O)[O-])CC(=O)[O-],CN(CC(=O)[O-])CC(=O)O	mol9432	CN(CC(=O)O)CC(=O)O
10.18	AttenGpKa training set	-1	-2	C[NH+](CC(=O)[O-])CC(=O)[O-],CN(CC(=O)[O-])CC(=O)O	CN(CC(=O)[O-])CC(=O)[O-]	mol9432	CN(CC(=O)O)CC(=O)O
3.61	AttenGpKa training set	0	-1	O=C([O-])C[NH2+]CCC(=O)O,O=C(O)CCNCC(=O)O,O=C([O-])CC[NH2+]CC(=O)O	O=C([O-])CCNCC(=O)O,O=C([O-])CNCCC(=O)O,O=C([O-])CC[NH2+]CC(=O)[O-]	mol29398	O=C(O)CCNCC(=O)O
9.46	AttenGpKa training set	-1	-2	O=C([O-])CCNCC(=O)O,O=C([O-])CNCCC(=O)O,O=C([O-])CC[NH2+]CC(=O)[O-]	O=C([O-])CCNCC(=O)[O-]	mol29398	O=C(O)CCNCC(=O)O
2.4	AttenGpKa training set	1	0	[NH3+]N(CC(=O)O)CC(=O)O,[NH3+][NH+](CC(=O)[O-])CC(=O)O,N[NH+](CC(=O)O)CC(=O)O,NN(CC(=O)O)CC(O)=[OH+]	[NH3+][NH+](CC(=O)[O-])CC(=O)[O-],[NH3+]N(CC(=O)[O-])CC(=O)O,NN(CC(=O)O)CC(=O)O,N[NH+](CC(=O)[O-])CC(=O)O	mol29399	NN(CC(=O)O)CC(=O)O
3.07	AttenGpKa training set	1	0	[NH3+]N(CC(=O)O)CC(=O)O,[NH3+][NH+](CC(=O)[O-])CC(=O)O,N[NH+](CC(=O)O)CC(=O)O,NN(CC(=O)O)CC(O)=[OH+]	[NH3+][NH+](CC(=O)[O-])CC(=O)[O-],[NH3+]N(CC(=O)[O-])CC(=O)O,NN(CC(=O)O)CC(=O)O,N[NH+](CC(=O)[O-])CC(=O)O	mol29399	NN(CC(=O)O)CC(=O)O
7.23	AttenGpKa training set	-1	-2	[NH3+]N(CC(=O)[O-])CC(=O)[O-],NN(CC(=O)[O-])CC(=O)O,N[NH+](CC(=O)[O-])CC(=O)[O-]	NN(CC(=O)[O-])CC(=O)[O-]	mol29399	NN(CC(=O)O)CC(=O)O
4.11	AttenGpKa training set	0	-1	O=C([O-])CC[NH2+]CCC(=O)O,O=C(O)CCNCCC(=O)O	O=C([O-])CC[NH2+]CCC(=O)[O-],O=C([O-])CCNCCC(=O)O	mol29400	O=C(O)CCNCCC(=O)O
9.61	AttenGpKa training set	-1	-2	O=C([O-])CC[NH2+]CCC(=O)[O-],O=C([O-])CCNCCC(=O)O	O=C([O-])CCNCCC(=O)[O-]	mol29400	O=C(O)CCNCCC(=O)O
2.28	AttenGpKa training set	1	0	O=N[NH+](CC(=O)O)CC(=O)O	O=N[NH+](CC(=O)[O-])CC(=O)O,O=NN(CC(=O)O)CC(=O)O	mol9200	O=NN(CC(=O)O)CC(=O)O
3.38	AttenGpKa training set	1	0	O=N[NH+](CC(=O)O)CC(=O)O	O=N[NH+](CC(=O)[O-])CC(=O)O,O=NN(CC(=O)O)CC(=O)O	mol9200	O=NN(CC(=O)O)CC(=O)O
2.09	AttenGpKa training set	1	0	[NH3+][C@H](C(=O)O)[C@H](O)CC(=O)O	[NH3+][C@H](C(=O)[O-])[C@H](O)CC(=O)O,[NH3+][C@H](C(=O)O)[C@H](O)CC(=O)[O-],N[C@H](C(=O)O)[C@H](O)CC(=O)O	mol5352	N[C@H](C(=O)O)C(O)CC(=O)O
4.18	AttenGpKa training set	0	-1	[NH3+][C@H](C(=O)[O-])[C@H](O)CC(=O)O,[NH3+][C@H](C(=O)O)[C@H](O)CC(=O)[O-],N[C@H](C(=O)O)[C@H](O)CC(=O)O	N[C@H](C(=O)O)[C@H](O)CC(=O)[O-],N[C@H](C(=O)[O-])[C@H](O)CC(=O)O,[NH3+][C@H](C(=O)[O-])[C@H](O)CC(=O)[O-]	mol5352	N[C@H](C(=O)O)C(O)CC(=O)O
9.2	AttenGpKa training set	-1	-2	N[C@H](C(=O)O)[C@H](O)CC(=O)[O-],N[C@H](C(=O)[O-])[C@H](O)CC(=O)O,[NH3+][C@H](C(=O)[O-])[C@H](O)CC(=O)[O-]	N[C@H](C(=O)[O-])[C@H](O)CC(=O)[O-]	mol5352	N[C@H](C(=O)O)C(O)CC(=O)O
3.06	AttenGpKa training set	0	-1	N#CC[NH+](CC(=O)[O-])CC(=O)O,N#CCN(CC(=O)O)CC(=O)O,[NH+]#CCN(CC(=O)[O-])CC(=O)O,[NH+]#CC[NH+](CC(=O)[O-])CC(=O)[O-]	[NH+]#CCN(CC(=O)[O-])CC(=O)[O-],N#CC[NH+](CC(=O)[O-])CC(=O)[O-],N#CCN(CC(=O)[O-])CC(=O)O	mol29402	N#CCN(CC(=O)O)CC(=O)O
4.34	AttenGpKa training set	0	-1	N#CC[NH+](CC(=O)[O-])CC(=O)O,N#CCN(CC(=O)O)CC(=O)O,[NH+]#CCN(CC(=O)[O-])CC(=O)O,[NH+]#CC[NH+](CC(=O)[O-])CC(=O)[O-]	[NH+]#CCN(CC(=O)[O-])CC(=O)[O-],N#CC[NH+](CC(=O)[O-])CC(=O)[O-],N#CCN(CC(=O)[O-])CC(=O)O	mol29402	N#CCN(CC(=O)O)CC(=O)O
2.87	AttenGpKa training set	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	AttenGpKa training set	-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
6.42	AttenGpKa training set	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	AttenGpKa training set	-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
5.58	AttenGpKa training set	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	AttenGpKa training set	-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
2.2	AttenGpKa training set	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
8.73	AttenGpKa training set	-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
2.21	AttenGpKa training set	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	AttenGpKa training set	-1	-2	O=C([O-])CN(CC(=O)O)[N+](=O)[O-],O=C([O-])C[NH+](CC(=O)[O-])[N+](=O)[O-]	O=C([O-])CN(CC(=O)[O-])[N+](=O)[O-]	mol9201	O=C(O)CN(CC(=O)O)[N+](=O)[O-]
2.3	AttenGpKa training set	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	AttenGpKa training set	-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
3.03	AttenGpKa training set	0	-1	O=C([O-])C[NH+](CC(=O)O)CC(=O)O,O=C(O)CN(CC(=O)O)CC(=O)O	O=C([O-])C[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)CC(=O)O	mol29403	O=C(O)CN(CC(=O)O)CC(=O)O
3.07	AttenGpKa training set	0	-1	O=C([O-])C[NH+](CC(=O)O)CC(=O)O,O=C(O)CN(CC(=O)O)CC(=O)O	O=C([O-])C[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)CC(=O)O	mol29403	O=C(O)CN(CC(=O)O)CC(=O)O
10.0	AttenGpKa training set	-2	-3	O=C([O-])CN(CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CC(=O)[O-])CC(=O)[O-]	mol29403	O=C(O)CN(CC(=O)O)CC(=O)O
2.06	AttenGpKa training set	1	0	O=C(O)CN(CCCO)CC(O)=[OH+],O=C(O)C[NH+](CCCO)CC(=O)O,O=C(O)CN(CCC[OH2+])CC(=O)O	O=C(O)CN(CCCO)CC(=O)O,O=C([O-])C[NH+](CCCO)CC(=O)O	mol29404	O=C(O)CN(CCCO)CC(=O)O
9.24	AttenGpKa training set	-1	-2	O=C([O-])CN(CCCO)CC(=O)O,O=C([O-])C[NH+](CCCO)CC(=O)[O-],O=C(O)CN(CCC[O-])CC(=O)O	O=C([O-])CN(CCCO)CC(=O)[O-],O=C([O-])CN(CCC[O-])CC(=O)O	mol29404	O=C(O)CN(CCCO)CC(=O)O
2.2	AttenGpKa training set	0	-1	COCC[NH+](CC(=O)[O-])CC(=O)O,COCCN(CC(=O)O)CC(=O)O	COCC[NH+](CC(=O)[O-])CC(=O)[O-],COCCN(CC(=O)[O-])CC(=O)O	mol29405	COCCN(CC(=O)O)CC(=O)O
8.96	AttenGpKa training set	-1	-2	COCC[NH+](CC(=O)[O-])CC(=O)[O-],COCCN(CC(=O)[O-])CC(=O)O	COCCN(CC(=O)[O-])CC(=O)[O-]	mol29405	COCCN(CC(=O)O)CC(=O)O
2.14	AttenGpKa training set	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	AttenGpKa training set	-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	AttenGpKa training set	-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
2.06	AttenGpKa training set	0	-1	O=C(O)CCN(CC(=O)O)CC(=O)O,O=C([O-])CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCC(=O)O)CC(=O)O	O=C([O-])C[NH+](CCC(=O)O)CC(=O)[O-],O=C([O-])CN(CCC(=O)O)CC(=O)O,O=C([O-])CCN(CC(=O)O)CC(=O)O,O=C([O-])CC[NH+](CC(=O)[O-])CC(=O)O	mol10240	O=C(O)CCN(CC(=O)O)CC(=O)O
3.69	AttenGpKa training set	-1	-2	O=C([O-])C[NH+](CCC(=O)O)CC(=O)[O-],O=C([O-])CN(CCC(=O)O)CC(=O)O,O=C([O-])CCN(CC(=O)O)CC(=O)O,O=C([O-])CC[NH+](CC(=O)[O-])CC(=O)O	O=C([O-])CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CCN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCC(=O)O)CC(=O)[O-]	mol10240	O=C(O)CCN(CC(=O)O)CC(=O)O
9.66	AttenGpKa training set	-2	-3	O=C([O-])CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CCN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCC(=O)O)CC(=O)[O-]	O=C([O-])CCN(CC(=O)[O-])CC(=O)[O-]	mol10240	O=C(O)CCN(CC(=O)O)CC(=O)O
2.1	AttenGpKa training set	1	0	CSCCN(CC(=O)O)CC(O)=[OH+],CSCC[NH+](CC(=O)O)CC(=O)O	CSCCN(CC(=O)O)CC(=O)O,CSCC[NH+](CC(=O)[O-])CC(=O)O	mol29406	CSCCN(CC(=O)O)CC(=O)O
8.91	AttenGpKa training set	-1	-2	CSCCN(CC(=O)[O-])CC(=O)O,CSCC[NH+](CC(=O)[O-])CC(=O)[O-]	CSCCN(CC(=O)[O-])CC(=O)[O-]	mol29406	CSCCN(CC(=O)O)CC(=O)O
3.49	AttenGpKa training set	1	0	O=C(O)[C@H](CCC(O)=[OH+])NCc1ccccc1,O=C(O)CC[C@H]([NH2+]Cc1ccccc1)C(=O)O,O=C(O)CC[C@H](NCc1ccccc1)C(O)=[OH+]	O=C(O)CC[C@H](NCc1ccccc1)C(=O)O,O=C([O-])CC[C@H]([NH2+]Cc1ccccc1)C(=O)O,O=C(O)CC[C@H]([NH2+]Cc1ccccc1)C(=O)[O-]	mol29407	O=C(O)CC[C@H](NCc1ccccc1)C(=O)O
4.99	AttenGpKa training set	0	-1	O=C(O)CC[C@H](NCc1ccccc1)C(=O)O,O=C([O-])CC[C@H]([NH2+]Cc1ccccc1)C(=O)O,O=C(O)CC[C@H]([NH2+]Cc1ccccc1)C(=O)[O-]	O=C(O)CC[C@H](NCc1ccccc1)C(=O)[O-],O=C([O-])CC[C@H]([NH2+]Cc1ccccc1)C(=O)[O-],O=C([O-])CC[C@H](NCc1ccccc1)C(=O)O	mol29407	O=C(O)CC[C@H](NCc1ccccc1)C(=O)O
1.92	AttenGpKa training set	0	-1	O=C(O)C[NH+](CCS(=O)(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CCS(=O)(=O)O)CC(=O)O,O=C(O)CN(CCS(=O)(=O)O)CC(=O)O	O=C(O)CN(CCS(=O)(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CCS(=O)(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CCS(=O)(=O)O)CC(=O)[O-],O=C([O-])CN(CCS(=O)(=O)O)CC(=O)O	mol29408	O=C(O)CN(CCS(=O)(=O)O)CC(=O)O
2.28	AttenGpKa training set	-1	-2	O=C(O)CN(CCS(=O)(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CCS(=O)(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CCS(=O)(=O)O)CC(=O)[O-],O=C([O-])CN(CCS(=O)(=O)O)CC(=O)O	O=C([O-])C[NH+](CCS(=O)(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCS(=O)(=O)[O-])CC(=O)O,O=C([O-])CN(CCS(=O)(=O)O)CC(=O)[O-]	mol29408	O=C(O)CN(CCS(=O)(=O)O)CC(=O)O
8.16	AttenGpKa training set	-2	-3	O=C([O-])C[NH+](CCS(=O)(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCS(=O)(=O)[O-])CC(=O)O,O=C([O-])CN(CCS(=O)(=O)O)CC(=O)[O-]	O=C([O-])CN(CCS(=O)(=O)[O-])CC(=O)[O-]	mol29408	O=C(O)CN(CCS(=O)(=O)O)CC(=O)O
11.12	AttenGpKa training set	-3	-4	O=C([O-])C[C@@H](NCCN[C@H](CC(=O)[O-])C(=O)O)C(=O)[O-],O=C([O-])C[C@@H](NCC[NH2+][C@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-],O=C([O-])C[C@@H](NCCN[C@H](CC(=O)O)C(=O)[O-])C(=O)[O-]	O=C([O-])C[C@@H](NCCN[C@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-]	mol29409	O=C(O)CC(NCCNC(CC(=O)O)C(=O)O)C(=O)O
7.52	AttenGpKa training set	-3	-4	O=C([O-])C[C@@H](NCCN[C@H](CC(=O)[O-])C(=O)O)C(=O)[O-],O=C([O-])C[C@@H](NCC[NH2+][C@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-],O=C([O-])C[C@@H](NCCN[C@H](CC(=O)O)C(=O)[O-])C(=O)[O-]	O=C([O-])C[C@@H](NCCN[C@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-]	mol29409	O=C(O)CC(NCCNC(CC(=O)O)C(=O)O)C(=O)O
4.28	AttenGpKa training set	0	-1	O=C([O-])C[C@@H]([NH2+]CC[NH2+][C@H](CC(=O)O)C(=O)O)C(=O)[O-],O=C(O)C[C@@H]([NH2+]CC[NH2+][C@H](CC(=O)O)C(=O)[O-])C(=O)[O-],O=C(O)C[C@@H](NCCN[C@H](CC(=O)O)C(=O)O)C(=O)O,O=C([O-])C[C@@H]([NH2+]CC[NH2+][C@H](CC(=O)O)C(=O)[O-])C(=O)O,O=C([O-])C[C@@H](NCC[NH2+][C@H](CC(=O)O)C(=O)O)C(=O)O,O=C([O-])C[C@@H]([NH2+]CCN[C@H](CC(=O)O)C(=O)O)C(=O)O,O=C([O-])C[C@@H]([NH2+]CC[NH2+][C@H](CC(=O)[O-])C(=O)O)C(=O)O,O=C(O)C[C@@H](NCC[NH2+][C@H](CC(=O)O)C(=O)O)C(=O)[O-],O=C(O)C[C@@H](NCC[NH2+][C@H](CC(=O)O)C(=O)[O-])C(=O)O	O=C([O-])C[C@@H]([NH2+]CC[NH2+][C@H](CC(=O)O)C(=O)[O-])C(=O)[O-],O=C([O-])C[C@@H]([NH2+]CCN[C@H](CC(=O)O)C(=O)[O-])C(=O)O,O=C([O-])C[C@@H]([NH2+]CCN[C@H](CC(=O)O)C(=O)O)C(=O)[O-],O=C([O-])C[C@@H]([NH2+]CC[NH2+][C@H](CC(=O)[O-])C(=O)O)C(=O)[O-],O=C([O-])C[C@@H](NCC[NH2+][C@H](CC(=O)[O-])C(=O)O)C(=O)O,O=C(O)C[C@@H](NCCN[C@H](CC(=O)O)C(=O)O)C(=O)[O-],O=C([O-])C[C@@H](NCCN[C@H](CC(=O)O)C(=O)O)C(=O)O,O=C([O-])C[C@@H](NCC[NH2+][C@H](CC(=O)O)C(=O)O)C(=O)[O-],O=C(O)C[C@@H](NCC[NH2+][C@H](CC(=O)O)C(=O)[O-])C(=O)[O-],O=C([O-])C[C@@H](NCC[NH2+][C@H](CC(=O)O)C(=O)[O-])C(=O)O	mol29409	O=C(O)CC(NCCNC(CC(=O)O)C(=O)O)C(=O)O
3.45	AttenGpKa training set	-1	-2	O=C([O-])C[C@@H]([NH2+]CC[NH2+][C@H](CC(=O)O)C(=O)[O-])C(=O)[O-],O=C([O-])C[C@@H]([NH2+]CCN[C@H](CC(=O)O)C(=O)[O-])C(=O)O,O=C([O-])C[C@@H]([NH2+]CCN[C@H](CC(=O)O)C(=O)O)C(=O)[O-],O=C([O-])C[C@@H]([NH2+]CC[NH2+][C@H](CC(=O)[O-])C(=O)O)C(=O)[O-],O=C([O-])C[C@@H](NCC[NH2+][C@H](CC(=O)[O-])C(=O)O)C(=O)O,O=C(O)C[C@@H](NCCN[C@H](CC(=O)O)C(=O)O)C(=O)[O-],O=C([O-])C[C@@H](NCCN[C@H](CC(=O)O)C(=O)O)C(=O)O,O=C([O-])C[C@@H](NCC[NH2+][C@H](CC(=O)O)C(=O)O)C(=O)[O-],O=C(O)C[C@@H](NCC[NH2+][C@H](CC(=O)O)C(=O)[O-])C(=O)[O-],O=C([O-])C[C@@H](NCC[NH2+][C@H](CC(=O)O)C(=O)[O-])C(=O)O	O=C([O-])C[C@@H](NCC[NH2+][C@H](CC(=O)[O-])C(=O)O)C(=O)[O-],O=C([O-])C[C@@H](NCCN[C@H](CC(=O)O)C(=O)O)C(=O)[O-],O=C([O-])C[C@@H](NCC[NH2+][C@H](CC(=O)O)C(=O)[O-])C(=O)[O-],O=C(O)C[C@@H](NCCN[C@H](CC(=O)O)C(=O)[O-])C(=O)[O-],O=C([O-])C[C@@H]([NH2+]CCN[C@H](CC(=O)O)C(=O)[O-])C(=O)[O-],O=C([O-])C[C@@H]([NH2+]CC[NH2+][C@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-],O=C([O-])C[C@@H](NCCN[C@H](CC(=O)O)C(=O)[O-])C(=O)O,O=C([O-])C[C@@H](NCCN[C@H](CC(=O)[O-])C(=O)O)C(=O)O,O=C([O-])C[C@@H](NCC[NH2+][C@H](CC(=O)[O-])C(=O)[O-])C(=O)O	mol29409	O=C(O)CC(NCCNC(CC(=O)O)C(=O)O)C(=O)O
2.93	AttenGpKa training set	0	-1	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O	O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O	mol11419	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
1.29	AttenGpKa training set	1	0	O=C([O-])C[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C(O)CN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O	mol11419	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
10.75	AttenGpKa training set	-3	-4	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol11419	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
6.416666667	AttenGpKa training set	-2	-3	O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol11419	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
2.115	AttenGpKa training set	-1	-2	O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O	O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC(=O)[O-]	mol11419	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
10.69	AttenGpKa training set	-3	-4	O=C([O-])CCN(CC[NH+](CCC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CCN(CCN(CCC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CCN(CCN(CCC(=O)O)CC(=O)[O-])CC(=O)[O-]	O=C([O-])CCN(CCN(CCC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol29410	O=C(O)CCN(CCN(CCC(=O)O)CC(=O)O)CC(=O)O
6.72	AttenGpKa training set	-2	-3	O=C([O-])CCN(CCN(CCC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])CC[NH+](CC[NH+](CCC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CCN(CCN(CCC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CCN(CC[NH+](CCC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCC(=O)O)CCN(CCC(=O)O)CC(=O)[O-],O=C([O-])CCN(CCN(CCC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CCN(CC[NH+](CCC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CCN(CC[NH+](CCC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CC[NH+](CCN(CCC(=O)O)CC(=O)[O-])CC(=O)[O-]	O=C([O-])CCN(CC[NH+](CCC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CCN(CCN(CCC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CCN(CCN(CCC(=O)O)CC(=O)[O-])CC(=O)[O-]	mol29410	O=C(O)CCN(CCN(CCC(=O)O)CC(=O)O)CC(=O)O
4.29	AttenGpKa training set	-1	-2	O=C([O-])CC[NH+](CCN(CCC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CC[NH+](CC[NH+](CCC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CC[NH+](CCN(CCC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])CCN(CC[NH+](CCC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCC(=O)O)CCN(CCC(=O)O)CC(=O)O,O=C([O-])CCN(CC[NH+](CCC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCC(=O)O)CC[NH+](CCC(=O)O)CC(=O)[O-],O=C([O-])CC[NH+](CC[NH+](CCC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CCN(CC[NH+](CCC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])CCN(CCN(CCC(=O)O)CC(=O)O)CC(=O)O	O=C([O-])CCN(CCN(CCC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])CC[NH+](CC[NH+](CCC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CCN(CCN(CCC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CCN(CC[NH+](CCC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCC(=O)O)CCN(CCC(=O)O)CC(=O)[O-],O=C([O-])CCN(CCN(CCC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CCN(CC[NH+](CCC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CCN(CC[NH+](CCC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CC[NH+](CCN(CCC(=O)O)CC(=O)[O-])CC(=O)[O-]	mol29410	O=C(O)CCN(CCN(CCC(=O)O)CC(=O)O)CC(=O)O
3.2	AttenGpKa training set	0	-1	O=C([O-])CN(CCC(=O)O)CC[NH+](CCC(=O)O)CC(=O)O,O=C([O-])CCN(CC[NH+](CCC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CC[NH+](CC[NH+](CCC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])CC[NH+](CC[NH+](CCC(=O)[O-])CC(=O)O)CC(=O)O,O=C(O)CCN(CCN(CCC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CC[NH+](CC[NH+](CCC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CC[NH+](CCN(CCC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCC(=O)O)CC[NH+](CCC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCC(=O)O)CCN(CCC(=O)O)CC(=O)O	O=C([O-])CC[NH+](CCN(CCC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CC[NH+](CC[NH+](CCC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CC[NH+](CCN(CCC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])CCN(CC[NH+](CCC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCC(=O)O)CCN(CCC(=O)O)CC(=O)O,O=C([O-])CCN(CC[NH+](CCC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCC(=O)O)CC[NH+](CCC(=O)O)CC(=O)[O-],O=C([O-])CC[NH+](CC[NH+](CCC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CCN(CC[NH+](CCC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])CCN(CCN(CCC(=O)O)CC(=O)O)CC(=O)O	mol29410	O=C(O)CCN(CCN(CCC(=O)O)CC(=O)O)CC(=O)O
1.78	AttenGpKa training set	2	1	O=C(O)CN(CCC(O)=[OH+])CCN(CCC(O)=[OH+])CC(=O)O,O=C(O)CCN(CC[NH+](CCC(O)=[OH+])CC(=O)O)CC(=O)O,O=C(O)CCN(CCN(CCC(=O)O)CC(O)=[OH+])CC(O)=[OH+],O=C(O)CCN(CCN(CCC(O)=[OH+])CC(O)=[OH+])CC(=O)O,O=C(O)CCN(CC[NH+](CCC(=O)O)CC(=O)O)CC(O)=[OH+],O=C(O)CCN(CC[NH+](CCC(=O)O)CC(O)=[OH+])CC(=O)O,O=C(O)CC[NH+](CC[NH+](CCC(=O)O)CC(=O)O)CC(=O)O,O=C(O)CCN(CCN(CCC(O)=[OH+])CC(=O)O)CC(O)=[OH+],O=C(O)CC[NH+](CCN(CCC(O)=[OH+])CC(=O)O)CC(=O)O	O=C([O-])CC[NH+](CC[NH+](CCC(=O)O)CC(=O)O)CC(=O)O,O=C(O)CCN(CCN(CCC(=O)O)CC(O)=[OH+])CC(=O)O,O=C(O)CCN(CC[NH+](CCC(=O)O)CC(=O)O)CC(=O)O,O=C(O)CCN(CCN(CCC(O)=[OH+])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCC(=O)O)CC[NH+](CCC(=O)O)CC(=O)O	mol29410	O=C(O)CCN(CCN(CCC(=O)O)CC(=O)O)CC(=O)O
9.835	AttenGpKa training set	-3	-4	O=C([O-])CN(CCOCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCOCCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCOCCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol11749	O=C(O)CN(CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O
2.865	AttenGpKa training set	0	-1	O=C(O)CN(CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCOCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCOCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCOCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O	O=C([O-])C[NH+](CCOCCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCOCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O	mol11749	O=C(O)CN(CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O
2.305	AttenGpKa training set	0	-1	O=C(O)CN(CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCOCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCOCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCOCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O	O=C([O-])C[NH+](CCOCCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCOCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O	mol11749	O=C(O)CN(CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O
9.16	AttenGpKa training set	-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
10.48	AttenGpKa training set	-3	-4	O=C([O-])CCN(CCC(=O)[O-])CCN(CCC(=O)[O-])CCC(=O)O,O=C([O-])CCN(CCC(=O)[O-])CC[NH+](CCC(=O)[O-])CCC(=O)[O-]	O=C([O-])CCN(CCC(=O)[O-])CCN(CCC(=O)[O-])CCC(=O)[O-]	mol29411	O=C(O)CCN(CCC(=O)O)CCN(CCC(=O)O)CCC(=O)O
6.88	AttenGpKa training set	-2	-3	O=C([O-])CCN(CCC(=O)O)CC[NH+](CCC(=O)[O-])CCC(=O)[O-],O=C([O-])CC[NH+](CCC(=O)[O-])CC[NH+](CCC(=O)[O-])CCC(=O)[O-],O=C([O-])CCN(CCC(=O)[O-])CCN(CCC(=O)O)CCC(=O)O,O=C([O-])CCN(CCC(=O)O)CCN(CCC(=O)[O-])CCC(=O)O,O=C([O-])CCN(CCC(=O)[O-])CC[NH+](CCC(=O)[O-])CCC(=O)O	O=C([O-])CCN(CCC(=O)[O-])CCN(CCC(=O)[O-])CCC(=O)O,O=C([O-])CCN(CCC(=O)[O-])CC[NH+](CCC(=O)[O-])CCC(=O)[O-]	mol29411	O=C(O)CCN(CCC(=O)O)CCN(CCC(=O)O)CCC(=O)O
4.68	AttenGpKa training set	0	-1	O=C(O)CCN(CCC(=O)O)CCN(CCC(=O)O)CCC(=O)O,O=C([O-])CCN(CCC(=O)O)CC[NH+](CCC(=O)O)CCC(=O)O,O=C([O-])CC[NH+](CCC(=O)O)CC[NH+](CCC(=O)[O-])CCC(=O)O,O=C([O-])CC[NH+](CCC(=O)[O-])CC[NH+](CCC(=O)O)CCC(=O)O,O=C([O-])CC[NH+](CCC(=O)O)CCN(CCC(=O)O)CCC(=O)O	O=C([O-])CCN(CCC(=O)O)CCN(CCC(=O)O)CCC(=O)O,O=C([O-])CCN(CCC(=O)O)CC[NH+](CCC(=O)[O-])CCC(=O)O,O=C([O-])CCN(CCC(=O)[O-])CC[NH+](CCC(=O)O)CCC(=O)O,O=C([O-])CC[NH+](CCC(=O)[O-])CC[NH+](CCC(=O)[O-])CCC(=O)O,O=C([O-])CC[NH+](CCC(=O)[O-])CCN(CCC(=O)O)CCC(=O)O	mol29411	O=C(O)CCN(CCC(=O)O)CCN(CCC(=O)O)CCC(=O)O
3.61	AttenGpKa training set	0	-1	O=C(O)CCN(CCC(=O)O)CCN(CCC(=O)O)CCC(=O)O,O=C([O-])CCN(CCC(=O)O)CC[NH+](CCC(=O)O)CCC(=O)O,O=C([O-])CC[NH+](CCC(=O)O)CC[NH+](CCC(=O)[O-])CCC(=O)O,O=C([O-])CC[NH+](CCC(=O)[O-])CC[NH+](CCC(=O)O)CCC(=O)O,O=C([O-])CC[NH+](CCC(=O)O)CCN(CCC(=O)O)CCC(=O)O	O=C([O-])CCN(CCC(=O)O)CCN(CCC(=O)O)CCC(=O)O,O=C([O-])CCN(CCC(=O)O)CC[NH+](CCC(=O)[O-])CCC(=O)O,O=C([O-])CCN(CCC(=O)[O-])CC[NH+](CCC(=O)O)CCC(=O)O,O=C([O-])CC[NH+](CCC(=O)[O-])CC[NH+](CCC(=O)[O-])CCC(=O)O,O=C([O-])CC[NH+](CCC(=O)[O-])CCN(CCC(=O)O)CCC(=O)O	mol29411	O=C(O)CCN(CCC(=O)O)CCN(CCC(=O)O)CCC(=O)O
2.81	AttenGpKa training set	1	0	O=C([O-])CC[NH+](CCC(=O)O)CC[NH+](CCC(=O)O)CCC(=O)O,O=C(O)CCN(CCC(=O)O)CC[NH+](CCC(=O)O)CCC(=O)O,O=C(O)CCN(CCC(=O)O)CCN(CCC(=O)O)CCC(O)=[OH+]	O=C(O)CCN(CCC(=O)O)CCN(CCC(=O)O)CCC(=O)O,O=C([O-])CCN(CCC(=O)O)CC[NH+](CCC(=O)O)CCC(=O)O,O=C([O-])CC[NH+](CCC(=O)O)CC[NH+](CCC(=O)[O-])CCC(=O)O,O=C([O-])CC[NH+](CCC(=O)[O-])CC[NH+](CCC(=O)O)CCC(=O)O,O=C([O-])CC[NH+](CCC(=O)O)CCN(CCC(=O)O)CCC(=O)O	mol29411	O=C(O)CCN(CCC(=O)O)CCN(CCC(=O)O)CCC(=O)O
1.5	AttenGpKa training set	1	0	O=C([O-])CC[NH+](CCC(=O)O)CC[NH+](CCC(=O)O)CCC(=O)O,O=C(O)CCN(CCC(=O)O)CC[NH+](CCC(=O)O)CCC(=O)O,O=C(O)CCN(CCC(=O)O)CCN(CCC(=O)O)CCC(O)=[OH+]	O=C(O)CCN(CCC(=O)O)CCN(CCC(=O)O)CCC(=O)O,O=C([O-])CCN(CCC(=O)O)CC[NH+](CCC(=O)O)CCC(=O)O,O=C([O-])CC[NH+](CCC(=O)O)CC[NH+](CCC(=O)[O-])CCC(=O)O,O=C([O-])CC[NH+](CCC(=O)[O-])CC[NH+](CCC(=O)O)CCC(=O)O,O=C([O-])CC[NH+](CCC(=O)O)CCN(CCC(=O)O)CCC(=O)O	mol29411	O=C(O)CCN(CCC(=O)O)CCN(CCC(=O)O)CCC(=O)O
9.83	AttenGpKa training set	-2	-3	O=C([O-])CN(CCOCCOCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCCOCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCOCCOCCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCOCCOCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCOCCOCCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCCOCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol11993	O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O
9.195	AttenGpKa training set	-2	-3	O=C([O-])CN(CCOCCOCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCCOCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCOCCOCCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCOCCOCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCOCCOCCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCCOCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol11993	O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O
2.355	AttenGpKa training set	-1	-2	O=C([O-])CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCOCCOCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCCOCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCCOCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O	O=C([O-])CN(CCOCCOCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCCOCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCOCCOCCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCOCCOCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)[O-]	mol11993	O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O
2.865	AttenGpKa training set	-1	-2	O=C([O-])CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCOCCOCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCCOCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCCOCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O	O=C([O-])CN(CCOCCOCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCCOCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCOCCOCCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCOCCOCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)[O-]	mol11993	O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O
3.43	AttenGpKa training set	0	-1	O=CNCC(=O)O	O=C[N-]CC(=O)O,O=CNCC(=O)[O-]	mol29412	O=CNCC(=O)O
3.7	AttenGpKa training set	0	-1	NC(=O)NCC(=O)O	NC(=O)NCC(=O)[O-]	mol748	NC(=O)NCC(=O)O
4.45	AttenGpKa training set	0	-1	CC(=O)NCCC(=O)O	CC(=O)NCCC(=O)[O-],CC(=O)[N-]CCC(=O)O	mol29413	CC(=O)NCCC(=O)O
3.72	AttenGpKa training set	0	-1	CCC(=O)NCC(=O)O	CCC(=O)NCC(=O)[O-],CCC(=O)[N-]CC(=O)O	mol29414	CCC(=O)NCC(=O)O
3.72	AttenGpKa training set	0	-1	CC(=O)N[C@H](C)C(=O)O	CC(=O)[N-][C@H](C)C(=O)O,CC(=O)N[C@H](C)C(=O)[O-]	mol29415	CC(=O)NC(C)C(=O)O
8.35	AttenGpKa training set	1	0	COC(=O)CC[NH+](C)C,COC(=[OH+])CCN(C)C	COC(=O)CCN(C)C	mol29416	COC(=O)CCN(C)C
4.49	AttenGpKa training set	0	-1	NC(=O)NCCC(=O)O	NC(=O)NCCC(=O)[O-],NC(=O)[N-]CCC(=O)O,[NH-]C(=O)NCCC(=O)O	mol29417	NC(=O)NCCC(=O)O
3.72	AttenGpKa training set	0	-1	CC[C@@H](NC(C)=O)C(=O)O	CC[C@@H](NC(C)=O)C(=O)[O-],CC[C@@H]([N-]C(C)=O)C(=O)O	mol29418	CCC(NC(C)=O)C(=O)O
8.32	AttenGpKa training set	1	0	COC(=[OH+])[C@H](C)CN(C)C,COC(=O)[C@H](C)C[NH+](C)C	COC(=O)[C@H](C)CN(C)C	mol29419	COC(=O)C(C)CN(C)C
8.29	AttenGpKa training set	1	0	CCOC(=O)CC[NH+](C)C	CCOC(=O)CCN(C)C	mol5348	CCOC(=O)CCN(C)C
8.44	AttenGpKa training set	0	-1	C[C@H](NC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)CN)C(=O)O	C[C@H](NC(=O)CN)C(=O)[O-]	mol5241	C[C@H](NC(=O)CN)C(=O)O
3.89	AttenGpKa training set	0	-1	CC[C@@H](NC(N)=O)C(=O)O	CC[C@@H]([N-]C(N)=O)C(=O)O,CC[C@@H](NC([NH-])=O)C(=O)O,CC[C@@H](NC(N)=O)C(=O)[O-]	mol29420	CCC(NC(N)=O)C(=O)O
4.68	AttenGpKa training set	0	-1	NC(=O)NCCCC(=O)O	[NH-]C(=O)NCCCC(=O)O,NC(=O)[N-]CCCC(=O)O,NC(=O)NCCCC(=O)[O-]	mol29421	NC(=O)NCCCC(=O)O
8.58	AttenGpKa training set	0	-1	CN(CC(=O)O)C(=O)CN,CN(CC(=O)[O-])C(=O)C[NH3+]	CN(CC(=O)[O-])C(=O)CN	mol5469	CN(CC(=O)O)C(=O)CN
8.39	AttenGpKa training set	0	-1	C[C@H](N)C(=O)NCC(=O)O,C[C@H]([NH3+])C(=O)NCC(=O)[O-]	C[C@H](N)C(=O)NCC(=O)[O-],C[C@H](N)C(=O)[N-]CC(=O)O	mol29422	CC(N)C(=O)NCC(=O)O
3.66	AttenGpKa training set	1	0	CCC(=[OH+])ONCC(=O)O,CCC(=O)O[NH2+]CC(=O)O,CCC(=O)ONCC(O)=[OH+]	CCC(=O)ONCC(=O)O,CCC(=O)O[NH2+]CC(=O)[O-]	mol29423	CCC(=O)ONCC(=O)O
1.8	AttenGpKa training set	1	0	CC(C)(S)[C@H]([NH3+])C(=O)O	CC(C)(S)[C@H](N)C(=O)O,CC(C)(S)[C@H]([NH3+])C(=O)[O-],CC(C)([S-])[C@H]([NH3+])C(=O)O	mol9511	CC(C)(S)C(N)C(=O)O
10.5	AttenGpKa training set	-1	-2	CC(C)(S)[C@H](N)C(=O)[O-],CC(C)([S-])[C@H](N)C(=O)O,CC(C)([S-])[C@H]([NH3+])C(=O)[O-]	CC(C)([S-])[C@H](N)C(=O)[O-]	mol9511	CC(C)(S)C(N)C(=O)O
7.9	AttenGpKa training set	0	-1	CC(C)(S)[C@H](N)C(=O)O,CC(C)(S)[C@H]([NH3+])C(=O)[O-],CC(C)([S-])[C@H]([NH3+])C(=O)O	CC(C)(S)[C@H](N)C(=O)[O-],CC(C)([S-])[C@H](N)C(=O)O,CC(C)([S-])[C@H]([NH3+])C(=O)[O-]	mol9511	CC(C)(S)C(N)C(=O)O
3.38	AttenGpKa training set	0	-1	O=C(O)CNC(=O)CCl	O=C(O)C[N-]C(=O)CCl,O=C(O)CNC(=O)[CH-]Cl,O=C([O-])CNC(=O)CCl	mol29424	O=C(O)CNC(=O)CCl
8.31	AttenGpKa training set	1	0	CCCOC(=O)CC[NH+](C)C,CCCOC(=[OH+])CCN(C)C	CCCOC(=O)CCN(C)C	mol29425	CCCOC(=O)CCN(C)C
8.26	AttenGpKa training set	1	0	CCOC(=O)[C@H](C)C[NH+](C)C,CCOC(=[OH+])[C@H](C)CN(C)C	CCOC(=O)[C@H](C)CN(C)C	mol29426	CCOC(=O)C(C)CN(C)C
8.75	AttenGpKa training set	0	-1	O=C1NCC(=[OH+])N[C@H]1C[S-],O=C1CNC(=O)[C@H](CS)N1,O=C1CNC(=[OH+])[C@H](C[S-])N1	O=C1C[N-]C(=O)[C@H](CS)N1,O=C1CNC(=O)[C@H](CS)[N-]1,O=C1CNC(=O)[C@H](C[S-])N1	mol29427	O=C1CNC(=O)C(CS)N1
7.915	AttenGpKa training set	1	0	CCOC(=O)CNC(=O)C[NH3+]	CCOC(=O)CNC(=O)CN	mol5389	CCOC(=O)CNC(=O)CN
8.41	AttenGpKa training set	0	-1	CC[C@H](NC(=O)C[NH3+])C(=O)[O-],CC[C@H](NC(=O)CN)C(=O)O	CC[C@H](NC(=O)CN)C(=O)[O-],CC[C@H]([N-]C(=O)CN)C(=O)O	mol29428	CCC(NC(=O)CN)C(=O)O
3.12	AttenGpKa training set	1	0	C[C@H](N)C(=[OH+])N[C@H](C)C(=O)O,C[C@H]([NH3+])C(=O)N[C@H](C)C(=O)O,C[C@H](N)C(=O)N[C@H](C)C(O)=[OH+]	C[C@H](N)C(=O)N[C@H](C)C(=O)O,C[C@H]([NH3+])C(=O)N[C@H](C)C(=O)[O-]	mol29429	C[C@H](N)C(=O)N[C@H](C)C(=O)O
8.3	AttenGpKa training set	0	-1	C[C@H](N)C(=O)N[C@H](C)C(=O)O,C[C@H]([NH3+])C(=O)N[C@H](C)C(=O)[O-]	C[C@H](N)C(=O)N[C@H](C)C(=O)[O-],C[C@H](N)C(=O)[N-][C@H](C)C(=O)O	mol29429	C[C@H](N)C(=O)N[C@H](C)C(=O)O
3.3	AttenGpKa training set	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	AttenGpKa training set	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
8.75	AttenGpKa training set	0	-1	CC(=O)N[C@@H](CS)C(N)=O,CC(=O)N[C@@H](C[S-])C(N)=[OH+],CC(=[OH+])N[C@@H](C[S-])C(N)=O	CC(=O)N[C@@H](CS)C([NH-])=O,CC(=O)N[C@@H](C[S-])C(N)=O,CC(=O)[N-][C@@H](CS)C(N)=O	mol29430	CC(=O)NC(CS)C(N)=O
8.23	AttenGpKa training set	0	-1	NCC(=O)N[C@@H](CO)C(=O)O,[NH3+]CC(=O)N[C@@H](CO)C(=O)[O-]	NCC(=O)N[C@@H](CO)C(=O)[O-]	mol5471	NCC(=O)N[C@@H](CO)C(=O)O
9.62	AttenGpKa training set	-1	-2	CC(=O)N[C@@H](CS)C(=O)[O-],CC(=O)N[C@@H](C[S-])C(=O)O	CC(=O)N[C@@H](C[S-])C(=O)[O-]	mol2002	CC(=O)N[C@@H](CS)C(=O)O
3.08	AttenGpKa training set	0	-1	CC(=O)N[C@@H](CS)C(=O)O	CC(=O)N[C@@H](CS)C(=O)[O-],CC(=O)N[C@@H](C[S-])C(=O)O	mol2002	CC(=O)N[C@@H](CS)C(=O)O
8.97	AttenGpKa training set	0	-1	O=C([O-])CNC(=O)[C@@H]1CCC[NH2+]1,O=C(O)CNC(=O)[C@@H]1CCCN1	O=C([O-])CNC(=O)[C@@H]1CCCN1,O=C(O)C[N-]C(=O)[C@@H]1CCCN1	mol29431	O=C(O)CNC(=O)C1CCCN1
8.27	AttenGpKa training set	1	0	CCCOC(=O)[C@H](C)C[NH+](C)C,CCCOC(=[OH+])[C@H](C)CN(C)C	CCCOC(=O)[C@H](C)CN(C)C	mol29432	CCCOC(=O)C(C)CN(C)C
8.39	AttenGpKa training set	0	-1	CC(C)[C@H](NC(=O)C[NH3+])C(=O)[O-],CC(C)[C@H](NC(=O)CN)C(=O)O	CC(C)[C@H](NC(=O)CN)C(=O)[O-]	mol5489	CC(C)[C@H](NC(=O)CN)C(=O)O
8.5	AttenGpKa training set	0	-1	CC[C@@H](NC(=O)[C@H](C)N)C(=O)O,CC[C@@H](NC(=O)[C@H](C)[NH3+])C(=O)[O-]	CC[C@@H](NC(=O)[C@H](C)N)C(=O)[O-],CC[C@@H]([N-]C(=O)[C@H](C)N)C(=O)O	mol29433	CCC(NC(=O)C(C)N)C(=O)O
7.94	AttenGpKa training set	0	-1	CC(C)[C@H]([NH3+])C(=O)NCC(=O)[O-],CC(C)[C@H](N)C(=O)NCC(=O)O	CC(C)[C@H](N)C(=O)NCC(=O)[O-],CC(C)[C@H](N)C(=O)[N-]CC(=O)O	mol29434	CC(C)C(N)C(=O)NCC(=O)O
7.63	AttenGpKa training set	1	0	NCC(=O)NCCNC(=O)C[NH3+]	NCC(=O)NCCNC(=O)CN	mol3122	NCC(=O)NCCNC(=O)CN
8.35	AttenGpKa training set	1	0	NCC(=O)NCCNC(=O)C[NH3+]	NCC(=O)NCCNC(=O)CN	mol3122	NCC(=O)NCCNC(=O)CN
8.3	AttenGpKa training set	0	-1	[NH3+]CCC(=O)N[C@@H](CO)C(=O)[O-],NCCC(=O)N[C@@H](CO)C(=O)O	NCCC(=O)N[C@@H](C[O-])C(=O)O,NCCC(=O)[N-][C@@H](CO)C(=O)O,NCCC(=O)N[C@@H](CO)C(=O)[O-]	mol29435	NCCC(=O)N[C@@H](CO)C(=O)O
8.33	AttenGpKa training set	0	-1	C[C@H](O)[C@@H](NC(=O)CN)C(=O)O,C[C@H](O)[C@@H](NC(=O)C[NH3+])C(=O)[O-]	C[C@H]([O-])[C@@H](NC(=O)CN)C(=O)O,C[C@H](O)[C@@H](NC(=O)CN)C(=O)[O-],C[C@H](O)[C@@H]([N-]C(=O)CN)C(=O)O	mol29436	CC(O)[C@@H](NC(=O)CN)C(=O)O
9.66	AttenGpKa training set	-1	-2	CC(=O)N[C@@H](CC[S-])C(=O)O,CC(=O)N[C@@H](CCS)C(=O)[O-],CC(=O)[N-][C@@H](CCS)C(=O)O	CC(=O)N[C@@H](CC[S-])C(=O)[O-],CC(=O)[N-][C@@H](CCS)C(=O)[O-],CC(=O)[N-][C@@H](CC[S-])C(=O)O	mol29438	CC(=O)N[C@@H](CCS)C(=O)O
3.633333333	AttenGpKa training set	0	-1	O=C(O)CNC(=O)c1ccccc1	O=C([O-])CNC(=O)c1ccccc1	mol2546	O=C(O)CNC(=O)c1ccccc1
6.87	AttenGpKa training set	0	-1	NC(=O)C[NH2+]CCS(=O)(=O)[O-],NC(=O)CNCCS(=O)(=O)O	NC(=O)CNCCS(=O)(=O)[O-]	mol8441	NC(=O)CNCCS(=O)(=O)O
8.5	AttenGpKa training set	0	-1	CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)O,CC(C)[C@H](NC(=O)[C@H](C)[NH3+])C(=O)[O-]	CC(C)[C@H]([N-]C(=O)[C@H](C)N)C(=O)O,CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)[O-]	mol29439	CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)O
8.41	AttenGpKa training set	0	-1	CC[C@H](C)[C@H](NC(=O)CN)C(=O)O,CC[C@H](C)[C@H](NC(=O)C[NH3+])C(=O)[O-]	CC[C@H](C)[C@H](NC(=O)CN)C(=O)[O-]	mol5410	CC[C@H](C)[C@H](NC(=O)CN)C(=O)O
7.96	AttenGpKa training set	0	-1	CC(C)C[C@H]([NH3+])C(=O)NCC(=O)[O-],CC(C)C[C@H](N)C(=O)NCC(=O)O	CC(C)C[C@H](N)C(=O)NCC(=O)[O-]	mol5380	CC(C)C[C@H](N)C(=O)NCC(=O)O
8.43	AttenGpKa training set	0	-1	CC(C)C[C@H](NC(=O)C[NH3+])C(=O)[O-],CC(C)C[C@H](NC(=O)CN)C(=O)O	CC(C)C[C@H](NC(=O)CN)C(=O)[O-]	mol5413	CC(C)C[C@H](NC(=O)CN)C(=O)O
3.26	AttenGpKa training set	1	0	[NH3+]CC(=O)NCC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)O	mol23	NCC(=O)NCC(=O)NCC(=O)O
7.91	AttenGpKa training set	0	-1	[NH3+]CC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)NCC(=O)[O-]	mol23	NCC(=O)NCC(=O)NCC(=O)O
8.39	AttenGpKa training set	0	-1	NCC(=O)N[C@H](CC(N)=O)C(=O)O,NC(=O)C[C@@H](NC(=O)C[NH3+])C(=O)[O-]	NCC(=O)N[C@H](CC(N)=O)C(=O)[O-],NCC(=O)[N-][C@H](CC(N)=O)C(=O)O,[NH-]C(=O)C[C@@H](NC(=O)CN)C(=O)O	mol29440	NCC(=O)N[C@H](CC(N)=O)C(=O)O
10.14	AttenGpKa training set	-1	-2	CC(=O)N[C@@H](C(=O)[O-])C(C)(C)S,CC(=O)N[C@@H](C(=O)O)C(C)(C)[S-]	CC(=O)N[C@@H](C(=O)[O-])C(C)(C)[S-]	mol17562	CC(=O)NC(C(=O)O)C(C)(C)S
3.3	AttenGpKa training set	0	-1	CC(=O)N[C@@H](C(=O)O)C(C)(C)S	CC(=O)N[C@@H](C(=O)[O-])C(C)(C)S,CC(=O)N[C@@H](C(=O)O)C(C)(C)[S-]	mol17562	CC(=O)NC(C(=O)O)C(C)(C)S
8.51	AttenGpKa training set	0	-1	CC(C)C[C@H](NC(=O)[C@@H](C)[NH3+])C(=O)[O-],CC(C)C[C@H](NC(=O)[C@@H](C)N)C(=O)O	CC(C)C[C@H]([N-]C(=O)[C@@H](C)N)C(=O)O,CC(C)C[C@H](NC(=O)[C@@H](C)N)C(=O)[O-]	mol29441	CC(C)CC(NC(=O)C(C)N)C(=O)O
8.47	AttenGpKa training set	0	-1	C[C@@H](N)C(=O)N[C@H](CC(N)=O)C(=O)O,C[C@@H]([NH3+])C(=O)N[C@H](CC(N)=O)C(=O)[O-]	C[C@@H](N)C(=O)N[C@H](CC(N)=O)C(=O)[O-],C[C@@H](N)C(=O)N[C@H](CC([NH-])=O)C(=O)O,C[C@@H](N)C(=O)[N-][C@H](CC(N)=O)C(=O)O	mol29442	CC(N)C(=O)N[C@H](CC(N)=O)C(=O)O
9.98	AttenGpKa training set	-1	-2	CN(CCN(C)CC(=O)O)CC(=O)[O-],CN(CC[NH+](C)CC(=O)[O-])CC(=O)[O-]	CN(CCN(C)CC(=O)[O-])CC(=O)[O-]	mol10715	CN(CCN(C)CC(=O)O)CC(=O)O
5.99	AttenGpKa training set	0	-1	CN(CC[NH+](C)CC(=O)O)CC(=O)[O-],CN(CCN(C)CC(=O)O)CC(=O)O,C[NH+](CC[NH+](C)CC(=O)[O-])CC(=O)[O-],CN(CC[NH+](C)CC(=O)[O-])CC(=O)O	CN(CCN(C)CC(=O)O)CC(=O)[O-],CN(CC[NH+](C)CC(=O)[O-])CC(=O)[O-]	mol10715	CN(CCN(C)CC(=O)O)CC(=O)O
7.82	AttenGpKa training set	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
5.8	AttenGpKa training set	1	0	N[C@@H](Cc1c[nH+]c[nH]1)C(=O)NCC(=O)O,[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)NCC(=O)[O-],[NH3+][C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)O	N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)O,N[C@@H](Cc1c[nH+]c[nH]1)C(=O)NCC(=O)[O-],[NH3+][C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)[O-]	mol8535	N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)O
3.22	AttenGpKa training set	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	AttenGpKa training set	1	0	C[C@H](NC(=O)[C@@H]([NH3+])CCCCN)C(=O)O,C[C@H](NC(=O)[C@@H](N)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
10.71	AttenGpKa training set	0	-1	C[C@H](NC(=O)[C@@H]([NH3+])CCCCN)C(=O)[O-],C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)[O-],C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O	C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)[O-]	mol5243	C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O
3.0	AttenGpKa training set	2	1	C[C@@H](NC(=O)[C@@H](N)CCCC[NH3+])C(O)=[OH+],C[C@@H](NC(=[OH+])[C@@H](N)CCCCN)C(O)=[OH+],C[C@@H](NC(=O)[C@@H]([NH3+])CCCCN)C(O)=[OH+],C[C@@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,C[C@@H](NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)O,C[C@@H](NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)O	C[C@@H](NC(=O)[C@@H]([NH3+])CCCCN)C(=O)O,C[C@@H](NC(=O)[C@@H](N)CCCCN)C(O)=[OH+],C[C@@H](NC(=[OH+])[C@@H](N)CCCCN)C(=O)O,C[C@@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-],C[C@@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)O	mol29443	C[C@@H](NC(=O)[C@@H](N)CCCCN)C(=O)O
7.74	AttenGpKa training set	1	0	C[C@@H](NC(=O)[C@@H]([NH3+])CCCCN)C(=O)O,C[C@@H](NC(=O)[C@@H](N)CCCCN)C(O)=[OH+],C[C@@H](NC(=[OH+])[C@@H](N)CCCCN)C(=O)O,C[C@@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-],C[C@@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)O	C[C@@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)[O-],C[C@@H](NC(=O)[C@@H](N)CCCCN)C(=O)O,C[C@@H](NC(=O)[C@@H]([NH3+])CCCCN)C(=O)[O-]	mol29443	C[C@@H](NC(=O)[C@@H](N)CCCCN)C(=O)O
10.63	AttenGpKa training set	0	-1	C[C@@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)[O-],C[C@@H](NC(=O)[C@@H](N)CCCCN)C(=O)O,C[C@@H](NC(=O)[C@@H]([NH3+])CCCCN)C(=O)[O-]	C[C@@H](NC(=O)[C@@H](N)CCCCN)C(=O)[O-],C[C@@H]([N-]C(=O)[C@@H](N)CCCCN)C(=O)O	mol29443	C[C@@H](NC(=O)[C@@H](N)CCCCN)C(=O)O
2.95	AttenGpKa training set	0	-1	CC(=[OH+])NCC(=O)N[C@H](C[S-])C(=O)O,CC(=O)NCC(=O)N[C@H](C[S-])C(O)=[OH+],CC(=O)NCC(=[OH+])N[C@H](C[S-])C(=O)O,CC(=O)NCC(=O)N[C@H](CS)C(=O)O	CC(=O)NCC(=O)N[C@H](C[S-])C(=O)O,CC(=O)NCC(=O)N[C@H](CS)C(=O)[O-],CC(=O)[N-]CC(=O)N[C@H](CS)C(=O)O,CC(=O)NCC(=O)[N-][C@H](CS)C(=O)O	mol29444	CC(=O)NCC(=O)NC(CS)C(=O)O
9.62	AttenGpKa training set	-1	-2	CC(=O)NCC(=O)N[C@H](C[S-])C(=O)O,CC(=O)NCC(=O)N[C@H](CS)C(=O)[O-],CC(=O)[N-]CC(=O)N[C@H](CS)C(=O)O,CC(=O)NCC(=O)[N-][C@H](CS)C(=O)O	CC(=O)NCC(=O)N[C@H](C[S-])C(=O)[O-],CC(=O)[N-]CC(=O)N[C@H](C[S-])C(=O)O,CC(=O)[N-]CC(=O)[N-][C@H](CS)C(=O)O,CC(=O)NCC(=O)[N-][C@H](C[S-])C(=O)O,CC(=O)[N-]CC(=O)N[C@H](CS)C(=O)[O-],CC(=O)NCC(=O)[N-][C@H](CS)C(=O)[O-]	mol29444	CC(=O)NCC(=O)NC(CS)C(=O)O
2.3	AttenGpKa training set	1	0	O=C(O)[C@@H]1CCCN1C(=[OH+])c1ccccn1,O=C(c1ccccn1)N1CCC[C@H]1C(O)=[OH+],O=C(O)[C@@H]1CCCN1C(=O)c1cccc[nH+]1	O=C([O-])[C@@H]1CCCN1C(=O)c1cccc[nH+]1,O=C(O)[C@@H]1CCCN1C(=O)c1ccccn1	mol29445	O=C(O)C1CCCN1C(=O)c1ccccn1
8.46	AttenGpKa training set	0	-1	CSCC[C@H](NC(=O)[C@H](C)N)C(=O)O,CSCC[C@H](NC(=O)[C@H](C)[NH3+])C(=O)[O-]	CSCC[C@H](NC(=O)[C@H](C)N)C(=O)[O-],CSCC[C@H]([N-]C(=O)[C@H](C)N)C(=O)O	mol29446	CSCCC(NC(=O)C(C)N)C(=O)O
8.28	AttenGpKa training set	0	-1	NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O,[NH3+]CC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	NCC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	mol5436	NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
9.66	AttenGpKa training set	-1	-2	C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](Cc1c[n-]cn1)C(=O)O	C[C@H](N)C(=O)N[C@@H](Cc1c[n-]cn1)C(=O)[O-]	mol14436	C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
2.7	AttenGpKa training set	3	2	[NH3+]CCC(=[OH+])N[C@@H](Cc1c[nH]cn1)C(O)=[OH+],[NH3+]CCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(O)=[OH+],[NH3+]CCC(=[OH+])N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O,NCCC(=[OH+])N[C@@H](Cc1c[nH]c[nH+]1)C(O)=[OH+]	NCCC(=[OH+])N[C@@H](Cc1c[nH]cn1)C(O)=[OH+],NCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(O)=[OH+],NCCC(=[OH+])N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+]CCC(=[OH+])N[C@@H](Cc1c[nH]cn1)C(=O)O,[NH3+]CCC(=O)N[C@@H](Cc1c[nH]cn1)C(O)=[OH+],[NH3+]CCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O	mol29447	NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
6.805	AttenGpKa training set	1	0	NCCC(=[OH+])N[C@@H](Cc1c[nH]cn1)C(=O)O,NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(O)=[OH+],[NH3+]CCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],NCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+]CCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	NCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+]CCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	mol29447	NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
9.435	AttenGpKa training set	0	-1	NCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+]CCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],NCCC(=O)N[C@@H](Cc1c[n-]cn1)C(=O)O,NCCC(=O)[N-][C@@H](Cc1c[nH]cn1)C(=O)O	mol29447	NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
8.36	AttenGpKa training set	0	-1	CC(C)C[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C,CC(C)C[C@H]([NH3+])C(=O)N[C@H](C(=O)[O-])C(C)C	CC(C)C[C@H](N)C(=O)N[C@H](C(=O)[O-])C(C)C,CC(C)C[C@H](N)C(=O)[N-][C@H](C(=O)O)C(C)C	mol29448	CC(C)CC(N)C(=O)NC(C(=O)O)C(C)C
3.66	AttenGpKa training set	0	-1	C=COc1ccc(NC(=O)/C=C/C(=O)O)cc1	C=COc1ccc([N-]C(=O)/C=C/C(=O)O)cc1,C=COc1ccc(NC(=O)/C=C/C(=O)[O-])cc1	mol29449	C=COc1ccc(NC(=O)/C=C/C(=O)O)cc1
3.16	AttenGpKa training set	0	-1	CC(=[OH+])NCCC(=O)N[C@@H](C[S-])C(=O)O,CC(=O)NCCC(=[OH+])N[C@@H](C[S-])C(=O)O,CC(=O)NCCC(=O)N[C@@H](C[S-])C(O)=[OH+],CC(=O)NCCC(=O)N[C@@H](CS)C(=O)O	CC(=O)[N-]CCC(=O)N[C@@H](CS)C(=O)O,CC(=O)NCCC(=O)[N-][C@@H](CS)C(=O)O,CC(=O)NCCC(=O)N[C@@H](C[S-])C(=O)O,CC(=O)NCCC(=O)N[C@@H](CS)C(=O)[O-]	mol29450	CC(=O)NCCC(=O)NC(CS)C(=O)O
9.74	AttenGpKa training set	-1	-2	CC(=O)[N-]CCC(=O)N[C@@H](CS)C(=O)O,CC(=O)NCCC(=O)[N-][C@@H](CS)C(=O)O,CC(=O)NCCC(=O)N[C@@H](C[S-])C(=O)O,CC(=O)NCCC(=O)N[C@@H](CS)C(=O)[O-]	CC(=O)[N-]CCC(=O)N[C@@H](C[S-])C(=O)O,CC(=O)[N-]CCC(=O)[N-][C@@H](CS)C(=O)O,CC(=O)[N-]CCC(=O)N[C@@H](CS)C(=O)[O-],CC(=O)NCCC(=O)N[C@@H](C[S-])C(=O)[O-],CC(=O)NCCC(=O)[N-][C@@H](C[S-])C(=O)O,CC(=O)NCCC(=O)[N-][C@@H](CS)C(=O)[O-]	mol29450	CC(=O)NCCC(=O)NC(CS)C(=O)O
2.73	AttenGpKa training set	1	0	Cc1ccnc(C(=O)N2CCC[C@H]2C(O)=[OH+])c1,Cc1ccnc(C(=[OH+])N2CCC[C@H]2C(=O)O)c1,Cc1cc[nH+]c(C(=O)N2CCC[C@H]2C(=O)O)c1	Cc1cc[nH+]c(C(=O)N2CCC[C@H]2C(=O)[O-])c1,Cc1ccnc(C(=O)N2CCC[C@H]2C(=O)O)c1	mol29451	Cc1ccnc(C(=O)N2CCCC2C(=O)O)c1
4.64	AttenGpKa training set	0	-1	C=COc1ccc(NC(=O)CCC(=O)O)cc1	C=COc1ccc([N-]C(=O)CCC(=O)O)cc1,C=COc1ccc(NC(=O)CCC(=O)[O-])cc1	mol29452	C=COc1ccc(NC(=O)CCC(=O)O)cc1
3.63	AttenGpKa training set	0	-1	CCOc1ccc(NC(=O)/C=C/C(=O)O)cc1	CCOc1ccc(NC(=O)/C=C/C(=O)[O-])cc1,CCOc1ccc([N-]C(=O)/C=C/C(=O)O)cc1	mol29453	CCOc1ccc(NC(=O)/C=C/C(=O)O)cc1
8.5	AttenGpKa training set	0	-1	C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-],C[C@H](N)C(=O)[N-][C@@H](Cc1ccccc1)C(=O)O	mol29454	C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
4.55	AttenGpKa training set	0	-1	CCOc1ccc(NC(=O)CCC(=O)O)cc1	CCOc1ccc([N-]C(=O)CCC(=O)O)cc1,CCOc1ccc(NC(=O)CCC(=O)[O-])cc1	mol29455	CCOc1ccc(NC(=O)CCC(=O)O)cc1
8.21	AttenGpKa training set	0	-1	[NH3+]CC(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O,[NH3+]CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],[NH3+]CC(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-],NCC(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O	mol5483	NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
9.98	AttenGpKa training set	-1	-2	NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],[NH3+]CC(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-],NCC(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O	NCC(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-]	mol5483	NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
1.65	AttenGpKa training set	1	0	N[C@H](CSSC[C@H](N)C(O)=[OH+])C(=O)O,[NH3+][C@H](CSSC[C@H]([NH3+])C(=O)O)C(=O)[O-],N[C@@H](CSSC[C@@H]([NH3+])C(=O)O)C(=O)O	N[C@H](CSSC[C@H](N)C(=O)O)C(=O)O,[NH3+][C@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-],N[C@H](CSSC[C@H]([NH3+])C(=O)O)C(=O)[O-],N[C@@H](CSSC[C@@H]([NH3+])C(=O)[O-])C(=O)O	mol29456	NC(CSSCC(N)C(=O)O)C(=O)O
2.26	AttenGpKa training set	1	0	N[C@H](CSSC[C@H](N)C(O)=[OH+])C(=O)O,[NH3+][C@H](CSSC[C@H]([NH3+])C(=O)O)C(=O)[O-],N[C@@H](CSSC[C@@H]([NH3+])C(=O)O)C(=O)O	N[C@H](CSSC[C@H](N)C(=O)O)C(=O)O,[NH3+][C@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-],N[C@H](CSSC[C@H]([NH3+])C(=O)O)C(=O)[O-],N[C@@H](CSSC[C@@H]([NH3+])C(=O)[O-])C(=O)O	mol29456	NC(CSSCC(N)C(=O)O)C(=O)O
7.85	AttenGpKa training set	0	-1	N[C@H](CSSC[C@H](N)C(=O)O)C(=O)O,[NH3+][C@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-],N[C@H](CSSC[C@H]([NH3+])C(=O)O)C(=O)[O-],N[C@@H](CSSC[C@@H]([NH3+])C(=O)[O-])C(=O)O	N[C@H](CSSC[C@H](N)C(=O)O)C(=O)[O-],N[C@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	mol29456	NC(CSSCC(N)C(=O)O)C(=O)O
9.85	AttenGpKa training set	0	-1	N[C@H](CSSC[C@H](N)C(=O)O)C(=O)O,[NH3+][C@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-],N[C@H](CSSC[C@H]([NH3+])C(=O)O)C(=O)[O-],N[C@@H](CSSC[C@@H]([NH3+])C(=O)[O-])C(=O)O	N[C@H](CSSC[C@H](N)C(=O)O)C(=O)[O-],N[C@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	mol29456	NC(CSSCC(N)C(=O)O)C(=O)O
9.0	AttenGpKa training set	0	-1	O=C1N[C@@H](Cc2c[nH]cn2)C(=[OH+])N[C@H]1C[S-],O=C1N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H]1CS,O=C1N[C@@H](Cc2c[nH]c[nH+]2)C(=O)N[C@H]1C[S-],O=C1N[C@@H](C[S-])C(=[OH+])N[C@H]1Cc1c[nH]cn1	O=C1N[C@@H](Cc2c[n-]cn2)C(=O)N[C@H]1CS,O=C1N[C@@H](CS)C(=O)[N-][C@H]1Cc1c[nH]cn1,O=C1N[C@@H](Cc2c[nH]cn2)C(=O)[N-][C@H]1CS,O=C1N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H]1C[S-]	mol29457	O=C1NC(Cc2c[nH]cn2)C(=O)NC1CS
8.4	AttenGpKa training set	0	-1	CC(=O)N[C@H](Cc1ccc(O)c(F)c1)C(N)=O	CC(=O)N[C@H](Cc1ccc([O-])c(F)c1)C(N)=O,CC(=O)[N-][C@H](Cc1ccc(O)c(F)c1)C(N)=O,CC(=O)N[C@H](Cc1ccc(O)c(F)c1)C([NH-])=O	mol29458	CC(=O)NC(Cc1ccc(O)c(F)c1)C(N)=O
2.65	AttenGpKa training set	3	2	Cn1c[nH+]cc1C[C@H](NC(=[OH+])CC[NH3+])C(=O)O,Cn1c[nH+]cc1C[C@H](NC(=O)CC[NH3+])C(O)=[OH+],Cn1cncc1C[C@H](NC(=[OH+])CC[NH3+])C(O)=[OH+],Cn1c[nH+]cc1C[C@H](NC(=[OH+])CCN)C(O)=[OH+]	Cn1cncc1C[C@H](NC(=[OH+])CCN)C(O)=[OH+],Cn1cncc1C[C@H](NC(=[OH+])CC[NH3+])C(=O)O,Cn1c[nH+]cc1C[C@H](NC(=O)CC[NH3+])C(=O)O,Cn1cncc1C[C@H](NC(=O)CC[NH3+])C(O)=[OH+],Cn1c[nH+]cc1C[C@H](NC(=[OH+])CCN)C(=O)O,Cn1c[nH+]cc1C[C@H](NC(=O)CCN)C(O)=[OH+]	mol29459	Cn1cncc1C[C@H](NC(=O)CCN)C(=O)O
7.0	AttenGpKa training set	1	0	Cn1c[nH+]cc1C[C@H](NC(=O)CCN)C(=O)O,Cn1cncc1C[C@H](NC(=[OH+])CCN)C(=O)O,Cn1c[nH+]cc1C[C@H](NC(=O)CC[NH3+])C(=O)[O-],Cn1cncc1C[C@H](NC(=O)CC[NH3+])C(=O)O,Cn1cncc1C[C@H](NC(=O)CCN)C(O)=[OH+]	Cn1cncc1C[C@H](NC(=O)CCN)C(=O)O,Cn1c[nH+]cc1C[C@H](NC(=O)CCN)C(=O)[O-],Cn1cncc1C[C@H](NC(=O)CC[NH3+])C(=O)[O-]	mol29459	Cn1cncc1C[C@H](NC(=O)CCN)C(=O)O
9.5	AttenGpKa training set	0	-1	Cn1cncc1C[C@H](NC(=O)CCN)C(=O)O,Cn1c[nH+]cc1C[C@H](NC(=O)CCN)C(=O)[O-],Cn1cncc1C[C@H](NC(=O)CC[NH3+])C(=O)[O-]	Cn1cncc1C[C@H]([N-]C(=O)CCN)C(=O)O,Cn1cncc1C[C@H](NC(=O)CCN)C(=O)[O-]	mol29459	Cn1cncc1C[C@H](NC(=O)CCN)C(=O)O
8.4	AttenGpKa training set	0	-1	CC(C)C[C@H](N)C(=O)N[C@H](CC(C)C)C(=O)O,CC(C)C[C@H]([NH3+])C(=O)N[C@H](CC(C)C)C(=O)[O-]	CC(C)C[C@H](N)C(=O)[N-][C@H](CC(C)C)C(=O)O,CC(C)C[C@H](N)C(=O)N[C@H](CC(C)C)C(=O)[O-]	mol29460	CC(C)CC(N)C(=O)NC(CC(C)C)C(=O)O
-1.6	AttenGpKa training set	1	0	[NH+]#Cc1ccnc(C(=O)N2CCC[C@H]2C(=O)O)c1,N#Cc1ccnc(C(=[OH+])N2CCC[C@H]2C(=O)O)c1,N#Cc1ccnc(C(=O)N2CCC[C@H]2C(O)=[OH+])c1,[NH+]#Cc1cc[nH+]c(C(=O)N2CCC[C@H]2C(=O)[O-])c1,N#Cc1cc[nH+]c(C(=O)N2CCC[C@H]2C(=O)O)c1	N#Cc1ccnc(C(=O)N2CCC[C@H]2C(=O)O)c1,N#Cc1cc[nH+]c(C(=O)N2CCC[C@H]2C(=O)[O-])c1,[NH+]#Cc1ccnc(C(=O)N2CCC[C@H]2C(=O)[O-])c1	mol29461	N#Cc1ccnc(C(=O)N2CCCC2C(=O)O)c1
7.66	AttenGpKa training set	0	-1	CC(C)C[C@H]([NH3+])C(=O)NCC(=O)NCC(=O)[O-],CC(C)C[C@H](N)C(=O)NCC(=O)NCC(=O)O	CC(C)C[C@H](N)C(=O)NCC(=O)NCC(=O)[O-]	mol5381	CC(C)C[C@H](N)C(=O)NCC(=O)NCC(=O)O
3.05	AttenGpKa training set	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	AttenGpKa training set	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
1.36	AttenGpKa training set	2	1	C[C@H](N[C@@H](CCCNC(N)=[NH2+])C(O)=[OH+])C(=O)O,C[C@H]([NH2+][C@@H](CCCNC(N)=[NH2+])C(=O)O)C(=O)O,C[C@H]([NH2+][C@@H](CCCNC(=N)N)C(O)=[OH+])C(=O)O,C[C@H](N[C@@H](CCCNC(=N)N)C(O)=[OH+])C(O)=[OH+],C[C@H](N[C@@H](CCCNC(N)=[NH2+])C(=O)O)C(O)=[OH+],C[C@H]([NH2+][C@@H](CCCNC(=N)N)C(=O)O)C(O)=[OH+]	C[C@H](N[C@@H](CCCNC(=N)N)C(O)=[OH+])C(=O)O,C[C@H]([NH2+][C@@H](CCCNC(=N)N)C(=O)O)C(=O)O,C[C@H]([NH2+][C@@H](CCCNC(N)=[NH2+])C(=O)O)C(=O)[O-],C[C@H](N[C@@H](CCCNC(=N)N)C(=O)O)C(O)=[OH+],C[C@H](N[C@@H](CCCNC(N)=[NH2+])C(=O)O)C(=O)O,C[C@H]([NH2+][C@@H](CCCNC(N)=[NH2+])C(=O)[O-])C(=O)O	mol29462	CC(NC(CCCNC(=N)N)C(=O)O)C(=O)O
2.4	AttenGpKa training set	2	1	C[C@H](N[C@@H](CCCNC(N)=[NH2+])C(O)=[OH+])C(=O)O,C[C@H]([NH2+][C@@H](CCCNC(N)=[NH2+])C(=O)O)C(=O)O,C[C@H]([NH2+][C@@H](CCCNC(=N)N)C(O)=[OH+])C(=O)O,C[C@H](N[C@@H](CCCNC(=N)N)C(O)=[OH+])C(O)=[OH+],C[C@H](N[C@@H](CCCNC(N)=[NH2+])C(=O)O)C(O)=[OH+],C[C@H]([NH2+][C@@H](CCCNC(=N)N)C(=O)O)C(O)=[OH+]	C[C@H](N[C@@H](CCCNC(=N)N)C(O)=[OH+])C(=O)O,C[C@H]([NH2+][C@@H](CCCNC(=N)N)C(=O)O)C(=O)O,C[C@H]([NH2+][C@@H](CCCNC(N)=[NH2+])C(=O)O)C(=O)[O-],C[C@H](N[C@@H](CCCNC(=N)N)C(=O)O)C(O)=[OH+],C[C@H](N[C@@H](CCCNC(N)=[NH2+])C(=O)O)C(=O)O,C[C@H]([NH2+][C@@H](CCCNC(N)=[NH2+])C(=O)[O-])C(=O)O	mol29462	CC(NC(CCCNC(=N)N)C(=O)O)C(=O)O
8.77	AttenGpKa training set	0	-1	C[C@H]([NH2+][C@@H](CCCNC(=N)N)C(=O)O)C(=O)[O-],C[C@H]([NH2+][C@@H](CCCNC(=N)N)C(=O)[O-])C(=O)O,C[C@H]([NH2+][C@@H](CCCNC(N)=[NH2+])C(=O)[O-])C(=O)[O-],C[C@H](N[C@@H](CCCNC(N)=[NH2+])C(=O)O)C(=O)[O-],C[C@H](N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-])C(=O)O,C[C@H](N[C@@H](CCCNC(=N)N)C(=O)O)C(=O)O	C[C@H](N[C@@H](CCCNC(=N)N)C(=O)[O-])C(=O)O,C[C@H](N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-])C(=O)[O-],C[C@H](N[C@@H](CCCNC(=N)[NH-])C(=O)O)C(=O)O,C[C@H](N[C@@H](CCCNC(=[N-])N)C(=O)O)C(=O)O,C[C@H](N[C@@H](CCCNC(=N)N)C(=O)O)C(=O)[O-],C[C@H](N[C@@H](CCC[N-]C(=N)N)C(=O)O)C(=O)O,C[C@H]([NH2+][C@@H](CCCNC(=N)N)C(=O)[O-])C(=O)[O-]	mol29462	CC(NC(CCCNC(=N)N)C(=O)O)C(=O)O
13.0	AttenGpKa training set	-2	-3	C[C@H](N[C@@H](CCCNC(=N)N)C(=O)[O-])C(=O)[O-],C[C@H](N[C@@H](CCCNC(=[N-])N)C(=O)[O-])C(=O)O,C[C@H](N[C@@H](CCC[N-]C(=N)[NH-])C(=O)O)C(=O)O,C[C@H](N[C@@H](CCC[N-]C(=[N-])N)C(=O)O)C(=O)O,C[C@H](N[C@@H](CCC[N-]C(=N)N)C(=O)O)C(=O)[O-],C[C@H](N[C@@H](CCCNC(=N)[NH-])C(=O)[O-])C(=O)O,C[C@H](N[C@@H](CCC[N-]C(=N)N)C(=O)[O-])C(=O)O,C[C@H](N[C@@H](CCCNC(=[N-])[NH-])C(=O)O)C(=O)O,C[C@H](N[C@@H](CCCNC(=N)[NH-])C(=O)O)C(=O)[O-],C[C@H](N[C@@H](CCCNC(=[N-])N)C(=O)O)C(=O)[O-]	C[C@H](N[C@@H](CCC[N-]C(=N)N)C(=O)[O-])C(=O)[O-],C[C@H](N[C@@H](CCC[N-]C(=[N-])N)C(=O)O)C(=O)[O-],C[C@H](N[C@@H](CCC[N-]C(=[N-])N)C(=O)[O-])C(=O)O,C[C@H](N[C@@H](CCCNC(=[N-])N)C(=O)[O-])C(=O)[O-],C[C@H](N[C@@H](CCCNC(=N)[NH-])C(=O)[O-])C(=O)[O-],C[C@H](N[C@@H](CCC[N-]C(=[N-])[NH-])C(=O)O)C(=O)O,C[C@H](N[C@@H](CCC[N-]C(=N)[NH-])C(=O)O)C(=O)[O-],C[C@H](N[C@@H](CCCNC(=[N-])[NH-])C(=O)[O-])C(=O)O,C[C@H](N[C@@H](CCC[N-]C(=N)[NH-])C(=O)[O-])C(=O)O,C[C@H](N[C@@H](CCCNC(=[N-])[NH-])C(=O)O)C(=O)[O-]	mol29462	CC(NC(CCCNC(=N)N)C(=O)O)C(=O)O
2.7	AttenGpKa training set	1	0	[NH3+][C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O,N[C@@H](CC(O)=[OH+])C(=O)N[C@@H](CC(=O)O)C(=O)O,N[C@@H](CC(=O)O)C(=[OH+])N[C@@H](CC(=O)O)C(=O)O,N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(O)=[OH+],N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(O)=[OH+])C(=O)O	[NH3+][C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O	mol29463	N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
3.4	AttenGpKa training set	0	-1	[NH3+][C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O	[NH3+][C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)O,N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[N-][C@@H](CC(=O)O)C(=O)O	mol29463	N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
4.7	AttenGpKa training set	-1	-2	[NH3+][C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)O,N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[N-][C@@H](CC(=O)O)C(=O)O	N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[N-][C@@H](CC(=O)[O-])C(=O)O,N[C@@H](CC(=O)[O-])C(=O)[N-][C@@H](CC(=O)O)C(=O)O,N[C@@H](CC(=O)O)C(=O)[N-][C@@H](CC(=O)O)C(=O)[O-],[NH3+][C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)O	mol29463	N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
8.26	AttenGpKa training set	-2	-3	N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[N-][C@@H](CC(=O)[O-])C(=O)O,N[C@@H](CC(=O)[O-])C(=O)[N-][C@@H](CC(=O)O)C(=O)O,N[C@@H](CC(=O)O)C(=O)[N-][C@@H](CC(=O)O)C(=O)[O-],[NH3+][C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)O	N[C@@H](CC(=O)[O-])C(=O)[N-][C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)[O-])C(=O)[N-][C@@H](CC(=O)[O-])C(=O)O,N[C@@H](CC(=O)O)C(=O)[N-][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	mol29463	N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
3.83	AttenGpKa training set	0	-1	COc1cc[nH+]c(C(=O)N2CCC[C@@H]2C(=O)[O-])c1,COc1ccnc(C(=O)N2CCC[C@@H]2C(=O)O)c1	COc1ccnc(C(=O)N2CCC[C@@H]2C(=O)[O-])c1	mol29464	COc1ccnc(C(=O)N2CCCC2C(=O)O)c1
0.53	AttenGpKa training set	1	0	O=C(O)[C@H]1CCCN1C(=O)c1cc(Cl)cc[nH+]1,O=C(O)[C@H]1CCCN1C(=[OH+])c1cc(Cl)ccn1,O=C(c1cc(Cl)ccn1)N1CCC[C@@H]1C(O)=[OH+]	O=C([O-])[C@H]1CCCN1C(=O)c1cc(Cl)cc[nH+]1,O=C(O)[C@H]1CCCN1C(=O)c1cc(Cl)ccn1	mol29465	O=C(O)C1CCCN1C(=O)c1cc(Cl)ccn1
7.7	AttenGpKa training set	0	-1	CC(=O)N[C@H](Cc1ccc(O)c(F)c1F)C(N)=O	CC(=O)[N-][C@H](Cc1ccc(O)c(F)c1F)C(N)=O,CC(=O)N[C@H](Cc1ccc(O)c(F)c1F)C([NH-])=O,CC(=O)N[C@H](Cc1ccc([O-])c(F)c1F)C(N)=O	mol29466	CC(=O)NC(Cc1ccc(O)c(F)c1F)C(N)=O
7.2	AttenGpKa training set	0	-1	CC(=O)N[C@H](Cc1cc(F)c(O)c(F)c1)C(N)=O	CC(=O)N[C@H](Cc1cc(F)c([O-])c(F)c1)C(N)=O,CC(=O)N[C@H](Cc1cc(F)c(O)c(F)c1)C([NH-])=O,CC(=O)[N-][C@H](Cc1cc(F)c(O)c(F)c1)C(N)=O	mol29467	CC(=O)NC(Cc1cc(F)c(O)c(F)c1)C(N)=O
8.04	AttenGpKa training set	0	-1	[NH3+]CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-],NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-],NCC(=O)N[C@@H](Cc1c[n-]c2ccccc12)C(=O)O	mol5477	NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
7.13	AttenGpKa training set	0	-1	CN(C)c1ccnc(C(=O)N2CCC[C@@H]2C(=O)O)c1,C[NH+](C)c1ccnc(C(=O)N2CCC[C@@H]2C(=O)[O-])c1,CN(C)c1cc[nH+]c(C(=O)N2CCC[C@@H]2C(=O)[O-])c1	CN(C)c1ccnc(C(=O)N2CCC[C@@H]2C(=O)[O-])c1	mol29468	CN(C)c1ccnc(C(=O)N2CCCC2C(=O)O)c1
2.45	AttenGpKa training set	2	1	[NH3+][C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O	[NH3+][C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+][C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O,N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+][C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	mol5396	N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
3.02	AttenGpKa training set	2	1	[NH3+][C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O	[NH3+][C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+][C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O,N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+][C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	mol5396	N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
6.82	AttenGpKa training set	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	AttenGpKa training set	-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
2.85	AttenGpKa training set	3	2	NCCCC[C@@H](NC(=[OH+])[C@@H](N)CCCC[NH3+])C(O)=[OH+],NCCCC[C@@H](NC(=[OH+])[C@@H]([NH3+])CCCC[NH3+])C(=O)O,[NH3+]CCCC[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)O,N[C@@H](CCCC[NH3+])C(=[OH+])N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@H]([NH3+])C(=[OH+])N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](N)C(=[OH+])N[C@H](CCCC[NH3+])C(O)=[OH+],N[C@@H](CCCC[NH3+])C(=O)N[C@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(O)=[OH+],NCCCC[C@H]([NH3+])C(=[OH+])N[C@H](CCCCN)C(O)=[OH+],NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(O)=[OH+]	N[C@@H](CCCC[NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@@H](NC(=O)[C@@H](N)CCCC[NH3+])C(O)=[OH+],NCCCC[C@H]([NH3+])C(=[OH+])N[C@H](CCCCN)C(=O)O,NCCCC[C@H](N)C(=O)N[C@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCCN)C(O)=[OH+],NCCCC[C@H](N)C(=[OH+])N[C@H](CCCCN)C(O)=[OH+],NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](N)C(=[OH+])N[C@H](CCCC[NH3+])C(=O)O,[NH3+]CCCC[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@@H](NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)O	mol29469	NCCCC[C@H](N)C(=O)N[C@H](CCCCN)C(=O)O
7.53	AttenGpKa training set	2	1	N[C@@H](CCCC[NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@@H](NC(=O)[C@@H](N)CCCC[NH3+])C(O)=[OH+],NCCCC[C@H]([NH3+])C(=[OH+])N[C@H](CCCCN)C(=O)O,NCCCC[C@H](N)C(=O)N[C@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCCN)C(O)=[OH+],NCCCC[C@H](N)C(=[OH+])N[C@H](CCCCN)C(O)=[OH+],NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](N)C(=[OH+])N[C@H](CCCC[NH3+])C(=O)O,[NH3+]CCCC[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@@H](NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)O	NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCCN)C(=O)O,NCCCC[C@H](N)C(=O)N[C@H](CCCCN)C(O)=[OH+],NCCCC[C@@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-],NCCCC[C@H](N)C(=O)N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](N)C(=[OH+])N[C@H](CCCCN)C(=O)O,N[C@@H](CCCC[NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)[O-]	mol29470	NCCCCC(NC(=O)[C@@H](N)CCCCN)C(=O)O
9.92	AttenGpKa training set	1	0	NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCCN)C(=O)O,NCCCC[C@H](N)C(=O)N[C@H](CCCCN)C(O)=[OH+],NCCCC[C@@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-],NCCCC[C@H](N)C(=O)N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](N)C(=[OH+])N[C@H](CCCCN)C(=O)O,N[C@@H](CCCC[NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)[O-]	NCCCC[C@H](N)C(=O)N[C@H](CCCCN)C(=O)O,NCCCC[C@@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)[O-],NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCCN)C(=O)[O-],NCCCC[C@H](N)C(=O)N[C@H](CCCC[NH3+])C(=O)[O-]	mol29470	NCCCCC(NC(=O)[C@@H](N)CCCCN)C(=O)O
10.98	AttenGpKa training set	0	-1	NCCCC[C@H](N)C(=O)N[C@H](CCCCN)C(=O)O,NCCCC[C@@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)[O-],NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCCN)C(=O)[O-],NCCCC[C@H](N)C(=O)N[C@H](CCCC[NH3+])C(=O)[O-]	NCCCC[C@H](N)C(=O)N[C@H](CCCCN)C(=O)[O-],NCCCC[C@H](N)C(=O)[N-][C@H](CCCCN)C(=O)O	mol29470	NCCCCC(NC(=O)[C@@H](N)CCCCN)C(=O)O
3.01	AttenGpKa training set	3	2	NCCCC[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@H](N)C(=[OH+])N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@@H](N)CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(O)=[OH+],[NH3+]CCCC[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],N[C@@H](CCCC[NH3+])C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H]([NH3+])C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@@H]([NH3+])CCCCN)C(O)=[OH+]	NCCCC[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,[NH3+]CCCC[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](N)C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@@H](N)CCCCN)C(O)=[OH+],NCCCC[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)O,NCCCC[C@H](NC(=O)[C@@H]([NH3+])CCCCN)C(O)=[OH+]	mol29471	NCCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O
7.85	AttenGpKa training set	2	1	NCCCC[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,[NH3+]CCCC[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](N)C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@@H](N)CCCCN)C(O)=[OH+],NCCCC[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)O,NCCCC[C@H](NC(=O)[C@@H]([NH3+])CCCCN)C(O)=[OH+]	NCCCC[C@H](NC(=O)[C@@H]([NH3+])CCCCN)C(=O)O,NCCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-],NCCCC[C@H](NC(=[OH+])[C@@H](N)CCCCN)C(=O)O,N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	mol29471	NCCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O
9.75	AttenGpKa training set	1	0	NCCCC[C@H](NC(=O)[C@@H]([NH3+])CCCCN)C(=O)O,NCCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-],NCCCC[C@H](NC(=[OH+])[C@@H](N)CCCCN)C(=O)O,N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	NCCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O,NCCCC[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)[O-],NCCCC[C@H](NC(=O)[C@@H]([NH3+])CCCCN)C(=O)[O-],NCCCC[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	mol29471	NCCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O
10.82	AttenGpKa training set	0	-1	NCCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O,NCCCC[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)[O-],NCCCC[C@H](NC(=O)[C@@H]([NH3+])CCCCN)C(=O)[O-],NCCCC[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	NCCCC[C@H]([N-]C(=O)[C@@H](N)CCCCN)C(=O)O,NCCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)[O-]	mol29471	NCCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O
6.4	AttenGpKa training set	0	-1	CC(=O)N[C@H](Cc1cc(F)c(O)c(F)c1F)C(N)=O	CC(=O)[N-][C@H](Cc1cc(F)c(O)c(F)c1F)C(N)=O,CC(=O)N[C@H](Cc1cc(F)c([O-])c(F)c1F)C(N)=O,CC(=O)N[C@H](Cc1cc(F)c(O)c(F)c1F)C([NH-])=O	mol29472	CC(=O)NC(Cc1cc(F)c(O)c(F)c1F)C(N)=O
6.9	AttenGpKa training set	0	-1	CC(=O)N[C@H](Cc1c(F)cc(O)c(F)c1F)C(N)=O	CC(=O)[N-][C@H](Cc1c(F)cc(O)c(F)c1F)C(N)=O,CC(=O)N[C@H](Cc1c(F)cc([O-])c(F)c1F)C(N)=O,CC(=O)N[C@H](Cc1c(F)cc(O)c(F)c1F)C([NH-])=O	mol29473	CC(=O)NC(Cc1c(F)cc(O)c(F)c1F)C(N)=O
2.94	AttenGpKa training set	0	-1	CC(=O)NCC(=[OH+])NCC(=O)N[C@@H](C[S-])C(=O)O,CC(=O)NCC(=O)NCC(=O)N[C@@H](CS)C(=O)O,CC(=O)NCC(=O)NCC(=O)N[C@@H](C[S-])C(O)=[OH+],CC(=[OH+])NCC(=O)NCC(=O)N[C@@H](C[S-])C(=O)O,CC(=O)NCC(=O)NCC(=[OH+])N[C@@H](C[S-])C(=O)O	CC(=O)NCC(=O)[N-]CC(=O)N[C@@H](CS)C(=O)O,CC(=O)NCC(=O)NCC(=O)N[C@@H](C[S-])C(=O)O,CC(=O)[N-]CC(=O)NCC(=O)N[C@@H](CS)C(=O)O,CC(=O)NCC(=O)NCC(=O)[N-][C@@H](CS)C(=O)O,CC(=O)NCC(=O)NCC(=O)N[C@@H](CS)C(=O)[O-]	mol29474	CC(=O)NCC(=O)NCC(=O)NC(CS)C(=O)O
9.47	AttenGpKa training set	-1	-2	CC(=O)NCC(=O)[N-]CC(=O)N[C@@H](CS)C(=O)O,CC(=O)NCC(=O)NCC(=O)N[C@@H](C[S-])C(=O)O,CC(=O)[N-]CC(=O)NCC(=O)N[C@@H](CS)C(=O)O,CC(=O)NCC(=O)NCC(=O)[N-][C@@H](CS)C(=O)O,CC(=O)NCC(=O)NCC(=O)N[C@@H](CS)C(=O)[O-]	CC(=O)NCC(=O)[N-]CC(=O)N[C@@H](CS)C(=O)[O-],CC(=O)[N-]CC(=O)[N-]CC(=O)N[C@@H](CS)C(=O)O,CC(=O)NCC(=O)NCC(=O)[N-][C@@H](CS)C(=O)[O-],CC(=O)NCC(=O)NCC(=O)N[C@@H](C[S-])C(=O)[O-],CC(=O)[N-]CC(=O)NCC(=O)N[C@@H](C[S-])C(=O)O,CC(=O)NCC(=O)[N-]CC(=O)[N-][C@@H](CS)C(=O)O,CC(=O)NCC(=O)[N-]CC(=O)N[C@@H](C[S-])C(=O)O,CC(=O)[N-]CC(=O)NCC(=O)[N-][C@@H](CS)C(=O)O,CC(=O)NCC(=O)NCC(=O)[N-][C@@H](C[S-])C(=O)O,CC(=O)[N-]CC(=O)NCC(=O)N[C@@H](CS)C(=O)[O-]	mol29474	CC(=O)NCC(=O)NCC(=O)NC(CS)C(=O)O
8.41	AttenGpKa training set	0	-1	CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	CC(C)C[C@H](N)C(=O)[N-][C@@H](Cc1ccccc1)C(=O)O,CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	mol29475	CC(C)CC(N)C(=O)NC(Cc1ccccc1)C(=O)O
5.66	AttenGpKa training set	0	-1	CON(C)c1ccnc(C(=O)N2CCC[C@H]2C(=O)O)c1,CO[NH+](C)c1ccnc(C(=O)N2CCC[C@H]2C(=O)[O-])c1,CON(C)c1cc[nH+]c(C(=O)N2CCC[C@H]2C(=O)[O-])c1	CON(C)c1ccnc(C(=O)N2CCC[C@H]2C(=O)[O-])c1	mol29476	CON(C)c1ccnc(C(=O)N2CCCC2C(=O)O)c1
2.25	AttenGpKa training set	3	2	[NH3+][C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O	N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+][C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+][C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+][C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	mol15396	N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
5.6	AttenGpKa training set	2	1	N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+][C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+][C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+][C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	[NH3+][C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O,[NH3+][C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+][C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O,N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O,N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	mol15396	N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
6.8	AttenGpKa training set	1	0	[NH3+][C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O,[NH3+][C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+][C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O,N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O,N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	[NH3+][C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	mol15396	N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
7.8	AttenGpKa training set	0	-1	[NH3+][C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	N[C@@H](Cc1c[n-]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O,N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[n-]cn1)C(=O)O	mol15396	N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
5.6	AttenGpKa training set	0	-1	CC(=O)N[C@H](Cc1c(F)c(F)c(O)c(F)c1F)C(N)=O	CC(=O)N[C@H](Cc1c(F)c(F)c([O-])c(F)c1F)C(N)=O,CC(=O)[N-][C@H](Cc1c(F)c(F)c(O)c(F)c1F)C(N)=O,CC(=O)N[C@H](Cc1c(F)c(F)c(O)c(F)c1F)C([NH-])=O	mol29477	CC(=O)NC(Cc1c(F)c(F)c(O)c(F)c1F)C(N)=O
3.12	AttenGpKa training set	1	0	CC(C)C[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=[OH+],CC(C)C[C@@H](N)C(=[OH+])N[C@@H](Cc1ccc(O)cc1)C(=O)O,CC(C)C[C@@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	CC(C)C[C@@H]([NH3+])C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O,CC(C)C[C@@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],CC(C)C[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	mol29478	CC(C)C[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
8.38	AttenGpKa training set	0	-1	CC(C)C[C@@H]([NH3+])C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O,CC(C)C[C@@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],CC(C)C[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	CC(C)C[C@@H]([NH3+])C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-],CC(C)C[C@@H](N)C(=O)[N-][C@@H](Cc1ccc(O)cc1)C(=O)O,CC(C)C[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],CC(C)C[C@@H](N)C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O	mol29478	CC(C)C[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
10.35	AttenGpKa training set	-1	-2	CC(C)C[C@@H]([NH3+])C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-],CC(C)C[C@@H](N)C(=O)[N-][C@@H](Cc1ccc(O)cc1)C(=O)O,CC(C)C[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],CC(C)C[C@@H](N)C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O	CC(C)C[C@@H](N)C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-],CC(C)C[C@@H](N)C(=O)[N-][C@@H](Cc1ccc(O)cc1)C(=O)[O-],CC(C)C[C@@H](N)C(=O)[N-][C@@H](Cc1ccc([O-])cc1)C(=O)O	mol29478	CC(C)C[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
3.46	AttenGpKa training set	1	0	CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O,CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	mol8593	CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
7.84	AttenGpKa training set	0	-1	CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O,CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O,CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-]	mol8593	CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
10.09	AttenGpKa training set	-1	-2	CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O,CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-]	CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-]	mol8593	CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
3.49	AttenGpKa training set	0	-1	N[C@@H](CCC(=[OH+])N[C@H](C[S-])C(=O)NCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=O)N[C@H](CS)C(=O)NCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)N[C@H](C[S-])C(=O)NCC(=O)O)C(O)=[OH+],[NH3+][C@@H](CCC(=O)N[C@H](C[S-])C(=O)NCC(=O)O)C(=O)O,N[C@@H](CCC(=O)N[C@H](C[S-])C(=O)NCC(O)=[OH+])C(=O)O,N[C@@H](CCC(=O)N[C@H](CS)C(=O)NCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=O)N[C@H](CS)C(=O)NCC(=O)O)C(=O)[O-],N[C@@H](CCC(=O)N[C@H](C[S-])C(=[OH+])NCC(=O)O)C(=O)O	N[C@@H](CCC(=O)N[C@H](CS)C(=O)NCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)N[C@H](CS)C(=O)[N-]CC(=O)O)C(=O)O,N[C@@H](CCC(=O)[N-][C@H](CS)C(=O)NCC(=O)O)C(=O)O,N[C@@H](CCC(=O)N[C@H](C[S-])C(=O)NCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=O)N[C@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-],[NH3+][C@@H](CCC(=O)N[C@H](C[S-])C(=O)NCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)N[C@H](C[S-])C(=O)NCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)N[C@H](CS)C(=O)NCC(=O)O)C(=O)[O-]	mol29479	NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O
1.98	AttenGpKa training set	2	1	[NH3+][C@@H](CCC(=O)N[C@H](CS)C(=[OH+])NCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=[OH+])N[C@H](C[S-])C(=[OH+])NCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=O)N[C@H](C[S-])C(=O)NCC(O)=[OH+])C(O)=[OH+],[NH3+][C@@H](CCC(=[OH+])N[C@H](CS)C(=O)NCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=O)N[C@H](C[S-])C(=[OH+])NCC(O)=[OH+])C(=O)O,N[C@@H](CCC(=[OH+])N[C@H](CS)C(=O)NCC(=O)O)C(O)=[OH+],N[C@@H](CCC(=[OH+])N[C@H](C[S-])C(=O)NCC(O)=[OH+])C(O)=[OH+],N[C@@H](CCC(=[OH+])N[C@H](C[S-])C(=[OH+])NCC(=O)O)C(O)=[OH+],N[C@@H](CCC(=[OH+])N[C@H](CS)C(=[OH+])NCC(=O)O)C(=O)O,N[C@@H](CCC(=O)N[C@H](CS)C(=[OH+])NCC(=O)O)C(O)=[OH+],N[C@@H](CCC(=O)N[C@H](C[S-])C(=[OH+])NCC(O)=[OH+])C(O)=[OH+],[NH3+][C@@H](CCC(=O)N[C@H](CS)C(=O)NCC(O)=[OH+])C(=O)O,N[C@@H](CCC(=[OH+])N[C@H](CS)C(=O)NCC(O)=[OH+])C(=O)O,N[C@@H](CCC(=O)N[C@H](CS)C(=O)NCC(O)=[OH+])C(O)=[OH+],[NH3+][C@@H](CCC(=[OH+])N[C@H](C[S-])C(=O)NCC(=O)O)C(O)=[OH+],[NH3+][C@@H](CCC(=O)N[C@H](C[S-])C(=[OH+])NCC(=O)O)C(O)=[OH+],N[C@@H](CCC(=O)N[C@H](CS)C(=[OH+])NCC(O)=[OH+])C(=O)O,[NH3+][C@@H](CCC(=[OH+])N[C@H](C[S-])C(=O)NCC(O)=[OH+])C(=O)O,[NH3+][C@@H](CCC(=O)N[C@H](CS)C(=O)NCC(=O)O)C(O)=[OH+],N[C@@H](CCC(=[OH+])N[C@H](C[S-])C(=[OH+])NCC(O)=[OH+])C(=O)O	N[C@@H](CCC(=[OH+])N[C@H](C[S-])C(=O)NCC(O)=[OH+])C(=O)O,N[C@@H](CCC(=O)N[C@H](CS)C(=O)NCC(O)=[OH+])C(=O)O,[NH3+][C@@H](CCC(=O)N[C@H](C[S-])C(=O)NCC(=O)O)C(O)=[OH+],N[C@@H](CCC(=O)N[C@H](C[S-])C(=O)NCC(O)=[OH+])C(O)=[OH+],N[C@@H](CCC(=O)N[C@H](C[S-])C(=[OH+])NCC(=O)O)C(O)=[OH+],[NH3+][C@@H](CCC(=O)N[C@H](C[S-])C(=[OH+])NCC(=O)O)C(=O)O,N[C@@H](CCC(=[OH+])N[C@H](C[S-])C(=[OH+])NCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=[OH+])N[C@H](C[S-])C(=O)NCC(=O)O)C(=O)O,N[C@@H](CCC(=O)N[C@H](CS)C(=O)NCC(=O)O)C(O)=[OH+],N[C@@H](CCC(=O)N[C@H](CS)C(=[OH+])NCC(=O)O)C(=O)O,N[C@@H](CCC(=[OH+])N[C@H](CS)C(=O)NCC(=O)O)C(=O)O,N[C@@H](CCC(=[OH+])N[C@H](C[S-])C(=O)NCC(=O)O)C(O)=[OH+],[NH3+][C@@H](CCC(=O)N[C@H](C[S-])C(=O)NCC(O)=[OH+])C(=O)O,N[C@@H](CCC(=O)N[C@H](C[S-])C(=[OH+])NCC(O)=[OH+])C(=O)O,[NH3+][C@@H](CCC(=O)N[C@H](CS)C(=O)NCC(=O)O)C(=O)O	mol29479	NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O
9.69	AttenGpKa training set	-2	-3	N[C@@H](CCC(=O)N[C@H](C[S-])C(=O)[N-]CC(=O)O)C(=O)O,N[C@@H](CCC(=O)[N-][C@H](CS)C(=O)[N-]CC(=O)O)C(=O)O,N[C@@H](CCC(=O)[N-][C@H](C[S-])C(=O)NCC(=O)O)C(=O)O,N[C@@H](CCC(=O)N[C@H](CS)C(=O)[N-]CC(=O)O)C(=O)[O-],N[C@@H](CCC(=O)N[C@H](C[S-])C(=O)NCC(=O)O)C(=O)[O-],N[C@@H](CCC(=O)[N-][C@H](CS)C(=O)NCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)N[C@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-],N[C@@H](CCC(=O)N[C@H](C[S-])C(=O)NCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)N[C@H](CS)C(=O)[N-]CC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)[N-][C@H](CS)C(=O)NCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)N[C@H](C[S-])C(=O)NCC(=O)[O-])C(=O)[O-]	N[C@@H](CCC(=O)N[C@H](C[S-])C(=O)[N-]CC(=O)O)C(=O)[O-],N[C@@H](CCC(=O)[N-][C@H](C[S-])C(=O)NCC(=O)O)C(=O)[O-],N[C@@H](CCC(=O)N[C@H](C[S-])C(=O)[N-]CC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)N[C@H](C[S-])C(=O)NCC(=O)[O-])C(=O)[O-],N[C@@H](CCC(=O)N[C@H](CS)C(=O)[N-]CC(=O)[O-])C(=O)[O-],N[C@@H](CCC(=O)[N-][C@H](CS)C(=O)[N-]CC(=O)O)C(=O)[O-],N[C@@H](CCC(=O)[N-][C@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-],N[C@@H](CCC(=O)[N-][C@H](C[S-])C(=O)[N-]CC(=O)O)C(=O)O,N[C@@H](CCC(=O)[N-][C@H](CS)C(=O)[N-]CC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)[N-][C@H](C[S-])C(=O)NCC(=O)[O-])C(=O)O	mol29479	NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O
8.75	AttenGpKa training set	-1	-2	N[C@@H](CCC(=O)N[C@H](CS)C(=O)NCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)N[C@H](CS)C(=O)[N-]CC(=O)O)C(=O)O,N[C@@H](CCC(=O)[N-][C@H](CS)C(=O)NCC(=O)O)C(=O)O,N[C@@H](CCC(=O)N[C@H](C[S-])C(=O)NCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=O)N[C@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-],[NH3+][C@@H](CCC(=O)N[C@H](C[S-])C(=O)NCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)N[C@H](C[S-])C(=O)NCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)N[C@H](CS)C(=O)NCC(=O)O)C(=O)[O-]	N[C@@H](CCC(=O)N[C@H](C[S-])C(=O)[N-]CC(=O)O)C(=O)O,N[C@@H](CCC(=O)[N-][C@H](CS)C(=O)[N-]CC(=O)O)C(=O)O,N[C@@H](CCC(=O)[N-][C@H](C[S-])C(=O)NCC(=O)O)C(=O)O,N[C@@H](CCC(=O)N[C@H](CS)C(=O)[N-]CC(=O)O)C(=O)[O-],N[C@@H](CCC(=O)N[C@H](C[S-])C(=O)NCC(=O)O)C(=O)[O-],N[C@@H](CCC(=O)[N-][C@H](CS)C(=O)NCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)N[C@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-],N[C@@H](CCC(=O)N[C@H](C[S-])C(=O)NCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)N[C@H](CS)C(=O)[N-]CC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)[N-][C@H](CS)C(=O)NCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)N[C@H](C[S-])C(=O)NCC(=O)[O-])C(=O)[O-]	mol29479	NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O
3.85	AttenGpKa training set	0	-1	CC[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)O	CC[C@H]([N-]C(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)O,CC[C@H](NC(=O)[C@H](C)[N-]C(=O)OCc1ccccc1)C(=O)O,CC[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)[O-]	mol29480	CCC(NC(=O)C(C)NC(=O)OCc1ccccc1)C(=O)O
5.77	AttenGpKa training set	0	-1	C[NH+](CC(F)(F)F)c1ccnc(C(=O)N2CCC[C@@H]2C(=O)[O-])c1,CN(CC(F)(F)F)c1cc[nH+]c(C(=O)N2CCC[C@@H]2C(=O)[O-])c1,CN(CC(F)(F)F)c1ccnc(C(=O)N2CCC[C@@H]2C(=O)O)c1	CN(CC(F)(F)F)c1ccnc(C(=O)N2CCC[C@@H]2C(=O)[O-])c1	mol29481	CN(CC(F)(F)F)c1ccnc(C(=O)N2CCCC2C(=O)O)c1
8.99	AttenGpKa training set	-2	-3	CC(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)[N-]CC(=O)[O-])C(=O)O,CC(=O)N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)[O-])C(=O)O,CC(=O)N[C@@H](CCC(=O)[N-][C@@H](CS)C(=O)NCC(=O)[O-])C(=O)O,CC(=O)N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)[N-]CC(=O)O)C(=O)O,CC(=O)[N-][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)O,CC(=O)[N-][C@@H](CCC(=O)N[C@@H](CS)C(=O)[N-]CC(=O)O)C(=O)O,CC(=O)[N-][C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)O)C(=O)O,CC(=O)N[C@@H](CCC(=O)[N-][C@@H](CS)C(=O)NCC(=O)O)C(=O)[O-],CC(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-],CC(=O)N[C@@H](CCC(=O)[N-][C@@H](CS)C(=O)[N-]CC(=O)O)C(=O)O,CC(=O)N[C@@H](CCC(=O)[N-][C@@H](C[S-])C(=O)NCC(=O)O)C(=O)O,CC(=O)[N-][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)[O-],CC(=O)N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)O)C(=O)[O-],CC(=O)[N-][C@@H](CCC(=O)[N-][C@@H](CS)C(=O)NCC(=O)O)C(=O)O,CC(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)[N-]CC(=O)O)C(=O)[O-]	CC(=O)N[C@@H](CCC(=O)[N-][C@@H](CS)C(=O)[N-]CC(=O)O)C(=O)[O-],CC(=O)N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)[O-])C(=O)[O-],CC(=O)[N-][C@@H](CCC(=O)[N-][C@@H](CS)C(=O)[N-]CC(=O)O)C(=O)O,CC(=O)[N-][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-],CC(=O)N[C@@H](CCC(=O)[N-][C@@H](C[S-])C(=O)NCC(=O)[O-])C(=O)O,CC(=O)N[C@@H](CCC(=O)[N-][C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-],CC(=O)[N-][C@@H](CCC(=O)[N-][C@@H](C[S-])C(=O)NCC(=O)O)C(=O)O,CC(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)[N-]CC(=O)[O-])C(=O)[O-],CC(=O)[N-][C@@H](CCC(=O)N[C@@H](CS)C(=O)[N-]CC(=O)O)C(=O)[O-],CC(=O)N[C@@H](CCC(=O)[N-][C@@H](C[S-])C(=O)[N-]CC(=O)O)C(=O)O,CC(=O)N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)[N-]CC(=O)[O-])C(=O)O,CC(=O)N[C@@H](CCC(=O)[N-][C@@H](C[S-])C(=O)NCC(=O)O)C(=O)[O-],CC(=O)[N-][C@@H](CCC(=O)[N-][C@@H](CS)C(=O)NCC(=O)O)C(=O)[O-],CC(=O)[N-][C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)O)C(=O)[O-],CC(=O)[N-][C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)[O-])C(=O)O,CC(=O)[N-][C@@H](CCC(=O)N[C@@H](C[S-])C(=O)[N-]CC(=O)O)C(=O)O,CC(=O)N[C@@H](CCC(=O)[N-][C@@H](CS)C(=O)[N-]CC(=O)[O-])C(=O)O,CC(=O)[N-][C@@H](CCC(=O)N[C@@H](CS)C(=O)[N-]CC(=O)[O-])C(=O)O,CC(=O)N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)[N-]CC(=O)O)C(=O)[O-],CC(=O)[N-][C@@H](CCC(=O)[N-][C@@H](CS)C(=O)NCC(=O)[O-])C(=O)O	mol29482	CC(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
2.71	AttenGpKa training set	1	0	NCC(=O)N[C@H](CSSC[C@H](NC(=[OH+])CN)C(=O)O)C(=O)O,NCC(=O)N[C@@H](CSSC[C@@H](NC(=O)CN)C(=O)O)C(O)=[OH+],[NH3+]CC(=O)N[C@@H](CSSC[C@@H](NC(=O)C[NH3+])C(=O)[O-])C(=O)O,NCC(=O)N[C@@H](CSSC[C@@H](NC(=O)C[NH3+])C(=O)O)C(=O)O	NCC(=O)N[C@@H](CSSC[C@@H](NC(=O)C[NH3+])C(=O)[O-])C(=O)O,[NH3+]CC(=O)N[C@@H](CSSC[C@@H](NC(=O)C[NH3+])C(=O)[O-])C(=O)[O-],NCC(=O)N[C@@H](CSSC[C@@H](NC(=O)CN)C(=O)O)C(=O)O,NCC(=O)N[C@H](CSSC[C@H](NC(=O)C[NH3+])C(=O)O)C(=O)[O-]	mol29483	NCC(=O)NC(CSSCC(NC(=O)CN)C(=O)O)C(=O)O
7.94	AttenGpKa training set	0	-1	NCC(=O)N[C@@H](CSSC[C@@H](NC(=O)C[NH3+])C(=O)[O-])C(=O)O,[NH3+]CC(=O)N[C@@H](CSSC[C@@H](NC(=O)C[NH3+])C(=O)[O-])C(=O)[O-],NCC(=O)N[C@@H](CSSC[C@@H](NC(=O)CN)C(=O)O)C(=O)O,NCC(=O)N[C@H](CSSC[C@H](NC(=O)C[NH3+])C(=O)O)C(=O)[O-]	NCC(=O)N[C@@H](CSSC[C@@H](NC(=O)CN)C(=O)[O-])C(=O)O,NCC(=O)[N-][C@H](CSSC[C@H](NC(=O)CN)C(=O)O)C(=O)O,NCC(=O)N[C@@H](CSSC[C@@H](NC(=O)C[NH3+])C(=O)[O-])C(=O)[O-]	mol29483	NCC(=O)NC(CSSCC(NC(=O)CN)C(=O)O)C(=O)O
3.12	AttenGpKa training set	1	0	N[C@H](CSSC[C@H]([NH3+])C(=O)NCC(=O)O)C(=O)NCC(=O)O,N[C@H](CSSC[C@H](N)C(=O)NCC(O)=[OH+])C(=O)NCC(=O)O,[NH3+][C@H](CSSC[C@H]([NH3+])C(=O)NCC(=O)O)C(=O)NCC(=O)[O-],N[C@H](CSSC[C@H](N)C(=[OH+])NCC(=O)O)C(=O)NCC(=O)O	N[C@H](CSSC[C@H]([NH3+])C(=O)NCC(=O)O)C(=O)NCC(=O)[O-],N[C@H](CSSC[C@H](N)C(=O)NCC(=O)O)C(=O)NCC(=O)O,N[C@@H](CSSC[C@@H]([NH3+])C(=O)NCC(=O)[O-])C(=O)NCC(=O)O,[NH3+][C@H](CSSC[C@H]([NH3+])C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-]	mol29484	NC(CSSCC(N)C(=O)NCC(=O)O)C(=O)NCC(=O)O
6.36	AttenGpKa training set	0	-1	N[C@H](CSSC[C@H]([NH3+])C(=O)NCC(=O)O)C(=O)NCC(=O)[O-],N[C@H](CSSC[C@H](N)C(=O)NCC(=O)O)C(=O)NCC(=O)O,N[C@@H](CSSC[C@@H]([NH3+])C(=O)NCC(=O)[O-])C(=O)NCC(=O)O,[NH3+][C@H](CSSC[C@H]([NH3+])C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-]	N[C@H](CSSC[C@H]([NH3+])C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-],N[C@H](CSSC[C@H](N)C(=O)NCC(=O)O)C(=O)NCC(=O)[O-],N[C@H](CSSC[C@H](N)C(=O)NCC(=O)O)C(=O)[N-]CC(=O)O	mol29484	NC(CSSCC(N)C(=O)NCC(=O)O)C(=O)NCC(=O)O
6.95	AttenGpKa training set	0	-1	N[C@H](CSSC[C@H]([NH3+])C(=O)NCC(=O)O)C(=O)NCC(=O)[O-],N[C@H](CSSC[C@H](N)C(=O)NCC(=O)O)C(=O)NCC(=O)O,N[C@@H](CSSC[C@@H]([NH3+])C(=O)NCC(=O)[O-])C(=O)NCC(=O)O,[NH3+][C@H](CSSC[C@H]([NH3+])C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-]	N[C@H](CSSC[C@H]([NH3+])C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-],N[C@H](CSSC[C@H](N)C(=O)NCC(=O)O)C(=O)NCC(=O)[O-],N[C@H](CSSC[C@H](N)C(=O)NCC(=O)O)C(=O)[N-]CC(=O)O	mol29484	NC(CSSCC(N)C(=O)NCC(=O)O)C(=O)NCC(=O)O
3.74	AttenGpKa training set	0	-1	C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@@H](NC(=O)OCc1ccccc1)C(=O)[N-][C@@H](Cc1ccccc1)C(=O)O,C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-],C[C@@H]([N-]C(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	mol29485	C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
3.81	AttenGpKa training set	0	-1	CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)O	CC(C)[C@H]([N-]C(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)O,CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)[N-][C@H](Cc1ccccc1)C(=O)O,CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-]	mol29486	CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)O
3.87	AttenGpKa training set	0	-1	CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-],CC(C)[C@@H]([N-]C(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)[N-][C@@H](Cc1ccccc1)C(=O)O	mol29487	CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
3.83	AttenGpKa training set	0	-1	CC(C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O	CC(C)[C@H](NC(=O)[C@@H](Cc1ccccc1)[N-]C(=O)OCc1ccccc1)C(=O)O,CC(C)[C@H]([N-]C(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O,CC(C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)[O-]	mol29488	CC(C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O
3.9	AttenGpKa training set	0	-1	CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O	CC(C)[C@H]([N-]C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O,CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)[O-],CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)[N-]C(=O)OCc1ccccc1)C(=O)O	mol29489	CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O
9.1	AttenGpKa training set	0	-1	CC(=O)N[C@H](CS)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)NC(=O)C[C@H](N)C(=O)[O-],CC(=O)N[C@H](C[S-])C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)NC(=O)C[C@H]([NH3+])C(=O)[O-],CC(=O)N[C@H](C[S-])C(=O)N[C@H](Cc1c[nH]cn1)C(=O)NC(=[OH+])C[C@H](N)C(=O)O,CC(=O)N[C@H](CS)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)NC(=O)C[C@H]([NH3+])C(=O)[O-],CC(=[OH+])N[C@H](C[S-])C(=O)N[C@H](Cc1c[nH]cn1)C(=O)NC(=O)C[C@H](N)C(=O)O,CC(=O)N[C@H](C[S-])C(=O)N[C@H](Cc1c[nH]cn1)C(=[OH+])NC(=O)C[C@H](N)C(=O)O,CC(=O)N[C@H](C[S-])C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)NC(=O)C[C@H](N)C(=O)O,CC(=O)N[C@H](C[S-])C(=O)N[C@H](Cc1c[nH]cn1)C(=O)NC(=O)C[C@H](N)C(O)=[OH+],CC(=O)N[C@H](C[S-])C(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)NC(=O)C[C@H](N)C(=O)O,CC(=O)N[C@H](C[S-])C(=O)N[C@H](Cc1c[nH]cn1)C(=O)NC(=O)C[C@H]([NH3+])C(=O)O,CC(=O)N[C@H](CS)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)NC(=O)C[C@H](N)C(=O)O	CC(=O)N[C@H](C[S-])C(=O)N[C@H](Cc1c[nH]cn1)C(=O)NC(=O)C[C@H]([NH3+])C(=O)[O-],CC(=O)N[C@H](CS)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)[N-]C(=O)C[C@H](N)C(=O)O,CC(=O)N[C@H](C[S-])C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)NC(=O)C[C@H](N)C(=O)[O-],CC(=O)N[C@H](CS)C(=O)[N-][C@H](Cc1c[nH]cn1)C(=O)NC(=O)C[C@H](N)C(=O)O,CC(=O)N[C@H](CS)C(=O)N[C@H](Cc1c[n-]cn1)C(=O)NC(=O)C[C@H](N)C(=O)O,CC(=O)N[C@H](C[S-])C(=O)N[C@H](Cc1c[nH]cn1)C(=O)NC(=O)C[C@H](N)C(=O)O,CC(=O)[N-][C@H](CS)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)NC(=O)C[C@H](N)C(=O)O,CC(=O)N[C@H](CS)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)NC(=O)C[C@H](N)C(=O)[O-]	mol29490	CC(=O)NC(CS)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(=O)C[C@H](N)C(=O)O
2.3	AttenGpKa training set	1	0	O=C(N[C@H](Cc1c[nH]c2ccccc12)C(O)=[OH+])OCC1c2ccccc2-c2ccccc21,O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NC(=[OH+])OCC1c2ccccc2-c2ccccc21	O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21	mol29491	O=C(N[C@H](CC1=CNc2ccccc21)C(=O)O)OCC1c2ccccc2-c2ccccc21
9.22	AttenGpKa training set	-1	-2	O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)OC[c-]1c2ccccc2c2ccccc21,O=C([N-][C@H](Cc1c[nH]c2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21,O=C(N[C@H](Cc1c[n-]c2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21,O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-])OCC1c2ccccc2-c2ccccc21	O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-])OC[c-]1c2ccccc2c2ccccc21,O=C([N-][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-])OCC1c2ccccc2-c2ccccc21,O=C([N-][C@H](Cc1c[n-]c2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21,O=C(N[C@H](Cc1c[n-]c2ccccc12)C(=O)[O-])OCC1c2ccccc2-c2ccccc21,O=C(N[C@H](Cc1c[n-]c2ccccc12)C(=O)O)OC[c-]1c2ccccc2c2ccccc21,O=C([N-][C@H](Cc1c[nH]c2ccccc12)C(=O)O)OC[c-]1c2ccccc2c2ccccc21	mol29491	O=C(N[C@H](CC1=CNc2ccccc21)C(=O)O)OCC1c2ccccc2-c2ccccc21
3.15	AttenGpKa training set	0	-1	N[C@@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)O)C(=O)NCC(=O)[O-])C(=O)NCC(=O)O)C(=O)O,N[C@@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)[O-],[NH3+][C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)O,[NH3+][C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)[O-],N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)O,[NH3+][C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)O)C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O,[NH3+][C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)[O-],N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O	N[C@@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)[O-],[NH3+][C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)[O-],N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O,N[C@@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)NCC(=O)O)C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)[N-]CC(=O)O)C(=O)NCC(=O)O)C(=O)O,N[C@@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)O)C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)[O-],N[C@H](CCC(=O)[N-][C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O,[NH3+][C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)O)C(=O)NCC(=O)[O-])C(=O)NCC(=O)O)C(=O)[O-],N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)O	mol29492	NC(CCC(=O)NC(CSSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O
4.03	AttenGpKa training set	0	-1	N[C@@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)O)C(=O)NCC(=O)[O-])C(=O)NCC(=O)O)C(=O)O,N[C@@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)[O-],[NH3+][C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)O,[NH3+][C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)[O-],N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)O,[NH3+][C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)O)C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O,[NH3+][C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)[O-],N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O	N[C@@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)[O-],[NH3+][C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)[O-],N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O,N[C@@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)NCC(=O)O)C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)[N-]CC(=O)O)C(=O)NCC(=O)O)C(=O)O,N[C@@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)O)C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)[O-],N[C@H](CCC(=O)[N-][C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O,[NH3+][C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)O)C(=O)NCC(=O)[O-])C(=O)NCC(=O)O)C(=O)[O-],N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)O	mol29492	NC(CCC(=O)NC(CSSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O
8.57	AttenGpKa training set	-2	-3	N[C@@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)O,[NH3+][C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-],N[C@H](CCC(=O)N[C@H](CSSC[C@@H]([N-]C(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)O,N[C@H](CCC(=O)[N-][C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)[N-]CC(=O)O)C(=O)NCC(=O)O)C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)[O-],N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)[O-])C(=O)[N-]CC(=O)O)C(=O)NCC(=O)O)C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H]([N-]C(=O)CC[C@H](N)C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)[O-])C(=O)NCC(=O)O)C(=O)[N-]CC(=O)O)C(=O)O,N[C@H](CCC(=O)[N-][C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)[O-],N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)[N-]CC(=O)[O-])C(=O)O,N[C@H](CCC(=O)[N-][C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O,N[C@H](CCC(=O)[N-][C@H](CSSC[C@@H]([N-]C(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)NCC(=O)O)C(=O)[O-],N[C@@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)O)C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-],N[C@H](CCC(=O)N[C@H](CSSC[C@@H]([N-]C(=O)CC[C@H](N)C(=O)O)C(=O)[N-]CC(=O)O)C(=O)NCC(=O)O)C(=O)O,N[C@@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)[O-],N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)[N-]CC(=O)O)C(=O)[N-]CC(=O)O)C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)[N-]CC(=O)O)C(=O)NCC(=O)[O-])C(=O)O	N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)[O-])C(=O)[N-]CC(=O)O)C(=O)NCC(=O)[O-])C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[N-]CC(=O)O)C(=O)O,N[C@H](CCC(=O)[N-][C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)[N-]CC(=O)O)C(=O)NCC(=O)O)C(=O)[O-],N[C@H](CCC(=O)N[C@H](CSSC[C@@H]([N-]C(=O)CC[C@H](N)C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)[O-],N[C@H](CCC(=O)[N-][C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)[N-]CC(=O)O)C(=O)NCC(=O)[O-])C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)[N-]CC(=O)O)C(=O)[N-]CC(=O)[O-])C(=O)O,N[C@H](CCC(=O)[N-][C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)[O-])C(=O)[N-]CC(=O)[O-])C(=O)NCC(=O)O)C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H]([N-]C(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H]([N-]C(=O)CC[C@H](N)C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)[O-])C(=O)NCC(=O)O)C(=O)[N-]CC(=O)[O-])C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)[O-])C(=O)[N-]CC(=O)O)C(=O)[N-]CC(=O)O)C(=O)O,N[C@H](CCC(=O)[N-][C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)[O-])C(=O)[N-]CC(=O)O)C(=O)NCC(=O)O)C(=O)O,N[C@H](CCC(=O)[N-][C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)[N-]CC(=O)[O-])C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H]([N-]C(=O)CC[C@H](N)C(=O)O)C(=O)[N-]CC(=O)O)C(=O)NCC(=O)[O-])C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)[O-],N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)[O-])C(=O)[N-]CC(=O)[O-])C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-],N[C@H](CCC(=O)N[C@H](CSSC[C@@H]([N-]C(=O)CC[C@H](N)C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)NCC(=O)O)C(=O)O,N[C@H](CCC(=O)[N-][C@H](CSSC[C@@H]([N-]C(=O)CC[C@H](N)C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O,N[C@H](CCC(=O)[N-][C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)[O-])C(=O)NCC(=O)O)C(=O)[N-]CC(=O)O)C(=O)O,N[C@H](CCC(=O)[N-][C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)[N-]CC(=O)O)C(=O)[N-]CC(=O)O)C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H]([N-]C(=O)CC[C@H](N)C(=O)[O-])C(=O)[N-]CC(=O)O)C(=O)NCC(=O)O)C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)[O-])C(=O)[N-]CC(=O)O)C(=O)NCC(=O)O)C(=O)[O-],N[C@H](CCC(=O)[N-][C@H](CSSC[C@@H]([N-]C(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-],N[C@H](CCC(=O)[N-][C@H](CSSC[C@@H]([N-]C(=O)CC[C@H](N)C(=O)O)C(=O)[N-]CC(=O)O)C(=O)NCC(=O)O)C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H]([N-]C(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)[N-]CC(=O)[O-])C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H]([N-]C(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)[O-]	mol29492	NC(CCC(=O)NC(CSSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O
9.54	AttenGpKa training set	-2	-3	N[C@@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)O,[NH3+][C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-],N[C@H](CCC(=O)N[C@H](CSSC[C@@H]([N-]C(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)O,N[C@H](CCC(=O)[N-][C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)[N-]CC(=O)O)C(=O)NCC(=O)O)C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)[O-],N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)[O-])C(=O)[N-]CC(=O)O)C(=O)NCC(=O)O)C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H]([N-]C(=O)CC[C@H](N)C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)[O-])C(=O)NCC(=O)O)C(=O)[N-]CC(=O)O)C(=O)O,N[C@H](CCC(=O)[N-][C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)[O-],N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)[N-]CC(=O)[O-])C(=O)O,N[C@H](CCC(=O)[N-][C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O,N[C@H](CCC(=O)[N-][C@H](CSSC[C@@H]([N-]C(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)NCC(=O)O)C(=O)[O-],N[C@@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)O)C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-],N[C@H](CCC(=O)N[C@H](CSSC[C@@H]([N-]C(=O)CC[C@H](N)C(=O)O)C(=O)[N-]CC(=O)O)C(=O)NCC(=O)O)C(=O)O,N[C@@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)[O-],N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)[N-]CC(=O)O)C(=O)[N-]CC(=O)O)C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)[N-]CC(=O)O)C(=O)NCC(=O)[O-])C(=O)O	N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)[O-])C(=O)[N-]CC(=O)O)C(=O)NCC(=O)[O-])C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[N-]CC(=O)O)C(=O)O,N[C@H](CCC(=O)[N-][C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)[N-]CC(=O)O)C(=O)NCC(=O)O)C(=O)[O-],N[C@H](CCC(=O)N[C@H](CSSC[C@@H]([N-]C(=O)CC[C@H](N)C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)[O-],N[C@H](CCC(=O)[N-][C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)[N-]CC(=O)O)C(=O)NCC(=O)[O-])C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)[N-]CC(=O)O)C(=O)[N-]CC(=O)[O-])C(=O)O,N[C@H](CCC(=O)[N-][C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)[O-])C(=O)[N-]CC(=O)[O-])C(=O)NCC(=O)O)C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H]([N-]C(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H]([N-]C(=O)CC[C@H](N)C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)[O-])C(=O)NCC(=O)O)C(=O)[N-]CC(=O)[O-])C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)[O-])C(=O)[N-]CC(=O)O)C(=O)[N-]CC(=O)O)C(=O)O,N[C@H](CCC(=O)[N-][C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)[O-])C(=O)[N-]CC(=O)O)C(=O)NCC(=O)O)C(=O)O,N[C@H](CCC(=O)[N-][C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)[N-]CC(=O)[O-])C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H]([N-]C(=O)CC[C@H](N)C(=O)O)C(=O)[N-]CC(=O)O)C(=O)NCC(=O)[O-])C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)[O-],N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)[O-])C(=O)[N-]CC(=O)[O-])C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-],N[C@H](CCC(=O)N[C@H](CSSC[C@@H]([N-]C(=O)CC[C@H](N)C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)NCC(=O)O)C(=O)O,N[C@H](CCC(=O)[N-][C@H](CSSC[C@@H]([N-]C(=O)CC[C@H](N)C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O,N[C@H](CCC(=O)[N-][C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)[O-])C(=O)NCC(=O)O)C(=O)[N-]CC(=O)O)C(=O)O,N[C@H](CCC(=O)[N-][C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)[N-]CC(=O)O)C(=O)[N-]CC(=O)O)C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H]([N-]C(=O)CC[C@H](N)C(=O)[O-])C(=O)[N-]CC(=O)O)C(=O)NCC(=O)O)C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)[O-])C(=O)[N-]CC(=O)O)C(=O)NCC(=O)O)C(=O)[O-],N[C@H](CCC(=O)[N-][C@H](CSSC[C@@H]([N-]C(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-],N[C@H](CCC(=O)[N-][C@H](CSSC[C@@H]([N-]C(=O)CC[C@H](N)C(=O)O)C(=O)[N-]CC(=O)O)C(=O)NCC(=O)O)C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H]([N-]C(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)[N-]CC(=O)[O-])C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H]([N-]C(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)[O-]	mol29492	NC(CCC(=O)NC(CSSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O
12.2	AttenGpKa training set	0	-1	Nc1ccnc(O)n1,[NH3+]c1ccnc([O-])n1	Nc1ccnc([O-])n1	mol4086	Nc1ccnc(O)n1
4.61	AttenGpKa training set	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
-6.4	AttenGpKa training set	2	1	[NH3+]c1ccnc(O)[nH+]1,[NH3+]c1cc[nH+]c(O)n1,Nc1cc[nH+]c(O)[nH+]1	[NH3+]c1ccnc(O)n1,Nc1cc[nH+]c(O)n1,Nc1ccnc(O)[nH+]1	mol4086	Nc1ccnc(O)n1
12.9	AttenGpKa training set	-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
7.0	AttenGpKa training set	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
10.8	AttenGpKa training set	-1	-2	O=C1[N-]C(=O)C(=O)N1	O=C1[N-]C(=O)C(=O)[N-]1	mol29493	O=C1NC(=O)C(=O)N1
6.12	AttenGpKa training set	0	-1	O=C1NC(=O)C(=O)N1	O=C1[N-]C(=O)C(=O)N1	mol29493	O=C1NC(=O)C(=O)N1
10.7	AttenGpKa training set	0	-1	O=C1NCNC(=O)N1	O=C1[N-]C(=O)NCN1,O=C1[N-]CNC(=O)N1	mol9030	O=C1NCNC(=O)N1
10.3	AttenGpKa training set	0	-1	O=C1CNNC(=O)N1	O=C1CN[N-]C(=O)N1,O=C1CNNC(=O)[N-]1	mol9029	O=C1CNNC(=O)N1
10.8	AttenGpKa training set	0	-1	NC(N)=[NH+]CC(=O)[O-],NC(N)=NCC(=O)O	NC(N)=NCC(=O)[O-]	mol5392	NC(N)=NCC(=O)O
2.98	AttenGpKa training set	1	0	NC(N)=[NH+]CC(=O)O	NC(N)=[NH+]CC(=O)[O-],NC(N)=NCC(=O)O	mol5392	NC(N)=NCC(=O)O
2.39	AttenGpKa training set	1	0	c1ncc2[nH]c[nH+]c2n1,c1nc2nc[nH+]cc2[nH]1,c1nc2[nH+]cncc2[nH]1	c1ncc2[nH]cnc2n1	mol4846	c1ncc2[nH]cnc2n1
8.93	AttenGpKa training set	0	-1	c1ncc2[nH]cnc2n1	c1ncc2[n-]cnc2n1	mol4846	c1ncc2[nH]cnc2n1
-1.66	AttenGpKa training set	2	1	c1nc2[nH+]c[nH]c2c[nH+]1,c1ncc2[nH]c[nH+]c2[nH+]1,c1nc2[nH+]c[nH+]cc2[nH]1	c1ncc2[nH]c[nH+]c2n1,c1nc2nc[nH+]cc2[nH]1,c1nc2[nH+]cncc2[nH]1	mol4846	c1ncc2[nH]cnc2n1
-6.0	AttenGpKa training set	3	2	c1[nH]c2c[nH+]c[nH+]c2[nH+]1	c1nc2[nH+]c[nH]c2c[nH+]1,c1ncc2[nH]c[nH+]c2[nH+]1,c1nc2[nH+]c[nH+]cc2[nH]1	mol4846	c1ncc2[nH]cnc2n1
7.38	AttenGpKa training set	1	0	C[n+]1c([NH3+])ccnc1[O-],C[n+]1c(N)ccnc1O	C[n+]1c(N)ccnc1[O-],C[n+]1c([NH-])ccnc1O,[CH2-][n+]1c(N)ccnc1O	mol29494	C[n+]1c(N)ccnc1O
4.6	AttenGpKa training set	1	0	Cc1cnc(O)[nH+]c1N,Cc1c[nH+]c(O)nc1N,Cc1cnc(O)nc1[NH3+]	Cc1cnc([O-])nc1[NH3+],Cc1cnc(O)nc1N	mol4089	Cc1cnc(O)nc1N
12.4	AttenGpKa training set	0	-1	Cc1cnc([O-])nc1[NH3+],Cc1cnc(O)nc1N	Cc1cnc([O-])nc1N	mol4089	Cc1cnc(O)nc1N
4.01	AttenGpKa training set	1	0	C[n+]1ccc([O-])nc1[NH3+],C[n+]1ccc(O)nc1N	C[n+]1ccc(O)nc1[NH-],C[n+]1ccc([O-])nc1N,[CH2-][n+]1ccc(O)nc1N	mol29495	C[n+]1ccc(O)nc1N
4.55	AttenGpKa training set	1	0	C[n+]1ccc(N)nc1O,C[n+]1ccc([NH3+])nc1[O-]	[CH2-][n+]1ccc(N)nc1O,C[n+]1ccc([NH-])nc1O,C[n+]1ccc(N)nc1[O-]	mol29497	C[n+]1ccc(N)nc1O
9.825	AttenGpKa training set	0	-1	Cc1c[nH]c(=O)[nH]c1=O	Cc1c[n-]c(=O)[nH]c1=O,Cc1c[nH]c(=O)[n-]c1=O	mol9374	Cc1c[nH]c(=O)[nH]c1=O
13.0	AttenGpKa training set	-1	-2	Cc1c[n-]c(=O)[nH]c1=O,Cc1c[nH]c(=O)[n-]c1=O	Cc1c[n-]c(=O)[n-]c1=O	mol9374	Cc1c[nH]c(=O)[nH]c1=O
-3.08	AttenGpKa training set	1	0	Cc1c[nH]c(=O)[nH]c1=[OH+],Cc1c[nH]c(=[OH+])[nH]c1=O	Cc1c[nH]c(=O)[nH]c1=O	mol9374	Cc1c[nH]c(=O)[nH]c1=O
-6.8	AttenGpKa training set	2	1	Cc1c[nH]c(=[OH+])[nH]c1=[OH+]	Cc1c[nH]c(=O)[nH]c1=[OH+],Cc1c[nH]c(=[OH+])[nH]c1=O	mol9374	Cc1c[nH]c(=O)[nH]c1=O
9.72	AttenGpKa training set	0	-1	Cn1ccc(O)nc1=O	Cn1ccc([O-])nc1=O	mol1346	Cn1ccc(O)nc1=O
9.85	AttenGpKa training set	0	-1	Cn1c(=O)cc[nH]c1=O	Cn1c(=O)cc[n-]c1=O	mol9373	Cn1c(=O)cc[nH]c1=O
9.52	AttenGpKa training set	0	-1	Cn1c(=O)cn[nH]c1=O	Cn1c(=O)cn[n-]c1=O	mol9158	Cn1c(=O)cn[nH]c1=O
8.15	AttenGpKa training set	0	-1	Cn1cnc(=O)[nH]c1=O	Cn1cnc(=O)[n-]c1=O	mol9160	Cn1cnc(=O)[nH]c1=O
7.21	AttenGpKa training set	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
6.99	AttenGpKa training set	0	-1	Cn1ncc(=O)[nH]c1=O	Cn1ncc(=O)[n-]c1=O	mol9157	Cn1ncc(=O)[nH]c1=O
6.58	AttenGpKa training set	0	-1	Cn1c(=O)nc[nH]c1=O	Cn1c(=O)nc[n-]c1=O	mol9161	Cn1c(=O)nc[nH]c1=O
13.4	AttenGpKa training set	-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
7.48	AttenGpKa training set	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
7.46	AttenGpKa training set	0	-1	[O-]c1cc[nH+]c(S)n1,Oc1ccnc(S)n1	Oc1ccnc([S-])n1,[O-]c1ccnc(S)n1	mol7466	Oc1ccnc(S)n1
4.505	AttenGpKa training set	0	-1	O=C1CC(=O)NC(=O)N1	O=C1CC(=O)NC(=O)[N-]1,O=c1[cH-]c(=O)[nH]c(=O)[nH]1	mol29498	O=C1CC(=O)NC(=O)N1
12.28	AttenGpKa training set	-1	-2	O=C1CC(=O)NC(=O)[N-]1,O=c1[cH-]c(=O)[nH]c(=O)[nH]1	O=C1CC(=O)[N-]C(=O)[N-]1,O=c1[cH-]c(=O)[nH]c(=O)[n-]1	mol29498	O=C1CC(=O)NC(=O)N1
8.6	AttenGpKa training set	0	-1	O=C1NCC(=O)C(=O)N1	O=c1[nH][cH-]c(=O)c(=O)[nH]1,O=C1[N-]CC(=O)C(=O)N1,O=C1[N-]C(=O)C(=O)CN1	mol29499	O=C1NCC(=O)C(=O)N1
2.9	AttenGpKa training set	1	0	Nc1nc(O)[nH+]cc1F,Nc1[nH+]c(O)ncc1F,[NH3+]c1nc(O)ncc1F	Nc1nc(O)ncc1F,[NH3+]c1nc([O-])ncc1F	mol4084	Nc1nc(O)ncc1F
10.71	AttenGpKa training set	0	-1	Nc1nc(O)ncc1F,[NH3+]c1nc([O-])ncc1F	Nc1nc([O-])ncc1F	mol4084	Nc1nc(O)ncc1F
10.6	AttenGpKa training set	0	-1	CN1NCC(=O)NC1=O	CN1NCC(=O)[N-]C1=O	mol9211	CN1NCC(=O)NC1=O
8.04	AttenGpKa training set	0	-1	O=c1[nH]cc(F)c(=O)[nH]1	O=c1[n-]c(=O)c(F)c[nH]1,O=c1[n-]cc(F)c(=O)[nH]1	mol9263	O=c1[nH]cc(F)c(=O)[nH]1
13.0	AttenGpKa training set	-1	-2	O=c1[n-]c(=O)c(F)c[nH]1,O=c1[n-]cc(F)c(=O)[nH]1	O=c1[n-]cc(F)c(=O)[n-]1	mol9263	O=c1[nH]cc(F)c(=O)[nH]1
8.4	AttenGpKa training set	1	0	CC(=O)OCC[NH+](C)C	CC(=O)OCCN(C)C	mol224	CC(=O)OCCN(C)C
9.67	AttenGpKa training set	-1	-2	N[C@H](CC(=O)[O-])C(=O)O,[NH3+][C@H](CC(=O)[O-])C(=O)[O-],N[C@H](CC(=O)O)C(=O)[O-]	N[C@H](CC(=O)[O-])C(=O)[O-]	mol112	NC(CC(=O)O)C(=O)O
2.36	AttenGpKa training set	1	0	Cn1cnc2c[nH+]cnc21,Cn1cnc2cnc[nH+]c21,Cn1c[nH+]c2cncnc21	Cn1cnc2cncnc21	mol4899	Cn1cnc2cncnc21
2.6	AttenGpKa training set	1	0	Cc1ncnc2[nH+]c[nH]c12,Cc1nc[nH+]c2nc[nH]c12,Cc1[nH+]cnc2nc[nH]c12	Cc1ncnc2nc[nH]c12	mol4896	Cc1ncnc2nc[nH]c12
9.02	AttenGpKa training set	0	-1	Cc1ncnc2nc[nH]c12	Cc1ncnc2nc[n-]c12	mol4896	Cc1ncnc2nc[nH]c12
2.85	AttenGpKa training set	1	0	Cc1[nH]c2cncnc2[nH+]1,Cc1nc2[nH+]cncc2[nH]1,Cc1nc2nc[nH+]cc2[nH]1	Cc1nc2ncncc2[nH]1	mol4898	Cc1nc2ncncc2[nH]1
9.37	AttenGpKa training set	0	-1	Cc1nc2ncncc2[nH]1	Cc1nc2ncncc2[n-]1	mol4898	Cc1nc2ncncc2[nH]1
5.4	AttenGpKa training set	1	0	O=S1(=O)CC[NH2+]CC1	O=S1(=O)CCNCC1	mol226	O=S1(=O)CCNCC1
-4.23	AttenGpKa training set	3	2	[NH3+]c1[nH+]cnc2[nH+]c[nH]c12,[NH3+]c1nc[nH+]c2[nH+]c[nH]c12,[NH3+]c1[nH+]c[nH+]c2nc[nH]c12,Nc1[nH+]c[nH+]c2[nH+]c[nH]c12	[NH3+]c1[nH+]cnc2nc[nH]c12,Nc1[nH+]cnc2[nH+]c[nH]c12,[NH3+]c1nc[nH+]c2nc[nH]c12,Nc1nc[nH+]c2[nH+]c[nH]c12,Nc1[nH+]c[nH+]c2nc[nH]c12,[NH3+]c1ncnc2[nH+]c[nH]c12	mol4848	Nc1ncnc2nc[nH]c12
-0.43	AttenGpKa training set	2	1	[NH3+]c1[nH+]cnc2nc[nH]c12,Nc1[nH+]cnc2[nH+]c[nH]c12,[NH3+]c1nc[nH+]c2nc[nH]c12,Nc1nc[nH+]c2[nH+]c[nH]c12,Nc1[nH+]c[nH+]c2nc[nH]c12,[NH3+]c1ncnc2[nH+]c[nH]c12	[NH3+]c1ncnc2nc[nH]c12,Nc1ncnc2[nH+]c[nH]c12,Nc1nc[nH+]c2nc[nH]c12,Nc1[nH+]cnc2nc[nH]c12	mol4848	Nc1ncnc2nc[nH]c12
4.22	AttenGpKa training set	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
9.95	AttenGpKa training set	0	-1	Nc1ncnc2nc[nH]c12	Nc1ncnc2nc[n-]c12	mol4848	Nc1ncnc2nc[nH]c12
4.68	AttenGpKa training set	1	0	Nc1[nH]c2cncnc2[nH+]1,Nc1nc2[nH+]cncc2[nH]1,Nc1nc2nc[nH+]cc2[nH]1,[NH3+]c1nc2ncncc2[nH]1	Nc1nc2ncncc2[nH]1	mol4849	Nc1nc2ncncc2[nH]1
9.36	AttenGpKa training set	0	-1	Nc1nc2ncncc2[nH]1	Nc1nc2ncncc2[n-]1	mol4849	Nc1nc2ncncc2[nH]1
-0.28	AttenGpKa training set	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
3.8	AttenGpKa training set	1	0	Nc1nc2nc[nH]c2c[nH+]1,Nc1ncc2[nH]c[nH+]c2n1,[NH3+]c1ncc2[nH]cnc2n1,Nc1ncc2[nH]cnc2[nH+]1	Nc1ncc2[nH]cnc2n1	mol4847	Nc1ncc2[nH]cnc2n1
9.93	AttenGpKa training set	0	-1	Nc1ncc2[nH]cnc2n1	Nc1ncc2[n-]cnc2n1	mol4847	Nc1ncc2[nH]cnc2n1
1.69	AttenGpKa training set	1	0	Oc1ncc2[nH]c[nH+]c2n1,Oc1ncc2[nH]cnc2[nH+]1,Oc1nc2nc[nH]c2c[nH+]1	[O-]c1ncc2[nH]c[nH+]c2n1,Oc1ncc2[nH]cnc2n1	mol13155	Oc1ncc2[nH]cnc2n1
8.43	AttenGpKa training set	0	-1	[O-]c1ncc2[nH]c[nH+]c2n1,Oc1ncc2[nH]cnc2n1	[O-]c1ncc2[nH]cnc2n1,Oc1ncc2[n-]cnc2n1	mol13155	Oc1ncc2[nH]cnc2n1
11.9	AttenGpKa training set	-1	-2	[O-]c1ncc2[nH]cnc2n1,Oc1ncc2[n-]cnc2n1	[O-]c1ncc2[n-]cnc2n1	mol13155	Oc1ncc2[nH]cnc2n1
2.58	AttenGpKa training set	1	0	[O-]c1nc2[nH+]c[nH+]cc2[nH]1,Oc1nc2nc[nH+]cc2[nH]1,Oc1[nH]c2cncnc2[nH+]1,Oc1nc2[nH+]cncc2[nH]1	[O-]c1nc2nc[nH+]cc2[nH]1,Oc1nc2ncncc2[nH]1,[O-]c1nc2[nH+]cncc2[nH]1	mol4883	Oc1nc2ncncc2[nH]1
8.24	AttenGpKa training set	0	-1	[O-]c1nc2nc[nH+]cc2[nH]1,Oc1nc2ncncc2[nH]1,[O-]c1nc2[nH+]cncc2[nH]1	[O-]c1nc2ncncc2[nH]1,Oc1nc2ncncc2[n-]1	mol4883	Oc1nc2ncncc2[nH]1
12.0	AttenGpKa training set	-1	-2	[O-]c1nc2ncncc2[nH]1,Oc1nc2ncncc2[n-]1	[O-]c1nc2ncncc2[n-]1	mol4883	Oc1nc2ncncc2[nH]1
1.98	AttenGpKa training set	1	0	Oc1[nH+]cnc2nc[nH]c12,Oc1nc[nH+]c2nc[nH]c12,Oc1ncnc2[nH+]c[nH]c12,[O-]c1nc[nH+]c2[nH+]c[nH]c12	Oc1ncnc2nc[nH]c12,[O-]c1ncnc2[nH+]c[nH]c12,[O-]c1nc[nH+]c2nc[nH]c12	mol4882	Oc1ncnc2nc[nH]c12
8.82	AttenGpKa training set	0	-1	Oc1ncnc2nc[nH]c12,[O-]c1ncnc2[nH+]c[nH]c12,[O-]c1nc[nH+]c2nc[nH]c12	[O-]c1ncnc2nc[nH]c12,Oc1ncnc2nc[n-]c12	mol4882	Oc1ncnc2nc[nH]c12
12.1	AttenGpKa training set	-1	-2	[O-]c1ncnc2nc[nH]c12,Oc1ncnc2nc[n-]c12	[O-]c1ncnc2nc[n-]c12	mol4882	Oc1ncnc2nc[nH]c12
9.4	AttenGpKa training set	0	-1	O=c1[nH]cnc2[nH]ncc12	O=c1[nH]cnc2[n-]ncc12,O=c1[n-]cnc2[nH]ncc12	mol13154	O=c1[nH]cnc2[nH]ncc12
6.65	AttenGpKa training set	0	-1	O=C([O-])/C=C\c1c[nH]c[nH+]1,O=C(O)/C=C\c1c[nH]cn1	O=C([O-])/C=C\c1c[nH]cn1,O=C(O)/C=C\c1c[n-]cn1	mol12976	O=C(O)/C=C\c1c[nH]cn1
2.71	AttenGpKa training set	1	0	O=C(O)/C=C\c1c[nH]c[nH+]1	O=C([O-])/C=C\c1c[nH]c[nH+]1,O=C(O)/C=C\c1c[nH]cn1	mol12976	O=C(O)/C=C\c1c[nH]cn1
8.99	AttenGpKa training set	0	-1	CCn1cccc(O)c1=O	CCn1cccc([O-])c1=O	mol13041	CCn1cccc(O)c1=O
6.84	AttenGpKa training set	0	-1	O=Cc1c[nH]c(=O)[nH]c1=O	O=Cc1c[nH]c(=O)[n-]c1=O,O=Cc1c[n-]c(=O)[nH]c1=O	mol29500	O=Cc1c[nH]c(=O)[nH]c1=O
10.06	AttenGpKa training set	0	-1	Cc1cc(O)nc(=O)n1C	Cc1cc([O-])nc(=O)n1C	mol12980	Cc1cc(O)nc(=O)n1C
10.13	AttenGpKa training set	0	-1	Cc1cc(=O)n(C)c(=O)[nH]1	Cc1cc(=O)n(C)c(=O)[n-]1	mol29501	Cc1cc(=O)n(C)c(=O)[nH]1
10.1	AttenGpKa training set	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
9.59	AttenGpKa training set	0	-1	CCn1c(=O)cn[nH]c1=O	CCn1c(=O)cn[n-]c1=O	mol9392	CCn1c(=O)cn[nH]c1=O
7.47	AttenGpKa training set	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
7.07	AttenGpKa training set	0	-1	CCn1ncc(=O)[nH]c1=O	CCn1ncc(=O)[n-]c1=O	mol9391	CCn1ncc(=O)[nH]c1=O
7.49	AttenGpKa training set	0	-1	Cc1nn(C)c(=O)[nH]c1=O	Cc1nn(C)c(=O)[n-]c1=O	mol9389	Cc1nn(C)c(=O)[nH]c1=O
6.63	AttenGpKa training set	0	-1	O=C1NC(=O)C(=O)C(=O)N1	O=C1[N-]C(=O)C(=O)C(=O)N1	mol29502	O=C1NC(=O)C(=O)C(=O)N1
12.8	AttenGpKa training set	2	1	CN1C(=O)NC(=[OH+])CC1=[OH+],CN1C(=[OH+])CC(=O)NC1=[OH+],CN1C(=O)CC(=[OH+])NC1=[OH+]	CN1C(=O)NC(=O)CC1=[OH+],CN1C(=O)CC(=[OH+])NC1=O,CN1C(=O)CC(=O)NC1=[OH+]	mol29504	CN1C(=O)CC(=O)NC1=O
4.2	AttenGpKa training set	0	-1	CN1C(=O)CC(=O)NC1=O	CN1C(=O)CC(=O)[N-]C1=O,Cn1c(=O)[cH-]c(=O)[nH]c1=O	mol29504	CN1C(=O)CC(=O)NC1=O
9.27	AttenGpKa training set	0	-1	O=c1[nH]cc(CO)c(=O)[nH]1	O=c1[n-]cc(CO)c(=O)[nH]1,O=c1[n-]c(=O)c(CO)c[nH]1	mol9376	O=c1[nH]cc(CO)c(=O)[nH]1
2.23	AttenGpKa training set	0	-1	O=C1CC(=O)NC(=S)N1	O=C1CC(=O)NC(=S)[N-]1,O=c1[cH-]c(=O)[nH]c(=S)[nH]1	mol13610	O=C1CC(=O)NC(=S)N1
5.3	AttenGpKa training set	0	-1	O=c1[nH]cc(S)c(=O)[nH]1	O=c1[n-]cc(S)c(=O)[nH]1,O=c1[n-]c(=O)c(S)c[nH]1,O=c1[nH]cc([S-])c(=O)[nH]1	mol453	O=c1[nH]cc(S)c(=O)[nH]1
7.92	AttenGpKa training set	0	-1	O=c1[nH]cc(Cl)c(=O)[nH]1	O=c1[n-]cc(Cl)c(=O)[nH]1,O=c1[n-]c(=O)c(Cl)c[nH]1	mol9261	O=c1[nH]cc(Cl)c(=O)[nH]1
3.2	AttenGpKa training set	1	0	Cc1nc[nH+]c2c1ncn2C,Cc1[nH+]cnc2c1ncn2C,Cc1ncnc2c1[nH+]cn2C	Cc1ncnc2c1ncn2C	mol8286	Cc1ncnc2c1ncn2C
1.0	AttenGpKa training set	2	1	C[NH2+]c1[nH+]cnc2nc[nH]c12,C[NH2+]c1nc[nH+]c2nc[nH]c12,C[NH2+]c1ncnc2[nH+]c[nH]c12,CNc1[nH+]c[nH+]c2nc[nH]c12,CNc1nc[nH+]c2[nH+]c[nH]c12,CNc1[nH+]cnc2[nH+]c[nH]c12	CNc1nc[nH+]c2nc[nH]c12,CNc1ncnc2[nH+]c[nH]c12,C[NH2+]c1ncnc2nc[nH]c12,CNc1[nH+]cnc2nc[nH]c12	mol14027	CNc1ncnc2nc[nH]c12
4.18	AttenGpKa training set	1	0	CNc1nc[nH+]c2nc[nH]c12,CNc1ncnc2[nH+]c[nH]c12,C[NH2+]c1ncnc2nc[nH]c12,CNc1[nH+]cnc2nc[nH]c12	CNc1ncnc2nc[nH]c12	mol14027	CNc1ncnc2nc[nH]c12
9.99	AttenGpKa training set	0	-1	CNc1ncnc2nc[nH]c12	CNc1ncnc2nc[n-]c12	mol14027	CNc1ncnc2nc[nH]c12
3.88	AttenGpKa training set	1	0	Cn1cnc2c(N)nc[nH+]c21,Cn1cnc2c(N)[nH+]cnc21,Cn1cnc2c([NH3+])ncnc21,Cn1c[nH+]c2c(N)ncnc21	Cn1cnc2c(N)ncnc21	mol8262	Cn1cnc2c(N)ncnc21
4.01	AttenGpKa training set	1	0	CNc1ncc2[nH]c[nH+]c2n1,CNc1nc2nc[nH]c2c[nH+]1,CNc1ncc2[nH]cnc2[nH+]1,C[NH2+]c1ncc2[nH]cnc2n1	CNc1ncc2[nH]cnc2n1	mol8319	CNc1ncc2[nH]cnc2n1
10.32	AttenGpKa training set	0	-1	CNc1ncc2[nH]cnc2n1	CNc1ncc2[n-]cnc2n1	mol8319	CNc1ncc2[nH]cnc2n1
4.78	AttenGpKa training set	1	0	C[NH2+]c1nc2ncncc2[nH]1,CNc1nc2[nH+]cncc2[nH]1,CNc1nc2nc[nH+]cc2[nH]1,CNc1[nH]c2cncnc2[nH+]1	CNc1nc2ncncc2[nH]1	mol4900	CNc1nc2ncncc2[nH]1
9.56	AttenGpKa training set	0	-1	CNc1nc2ncncc2[nH]1	CNc1nc2ncncc2[n-]1	mol4900	CNc1nc2ncncc2[nH]1
10.13	AttenGpKa training set	1	0	CC(C)([NH3+])Cc1ccccc1	CC(C)(N)Cc1ccccc1	mol14193	CC(C)(N)Cc1ccccc1
9.99	AttenGpKa training set	1	0	C[NH2+][C@H](C)Cc1ccccc1	CN[C@H](C)Cc1ccccc1	mol1878	CN[C@H](C)Cc1ccccc1
2.44	AttenGpKa training set	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	AttenGpKa training set	0	-1	COc1ncc2[nH]cnc2n1	COc1ncc2[n-]cnc2n1	mol4893	COc1ncc2[nH]cnc2n1
2.21	AttenGpKa training set	1	0	COc1nc[nH+]c2nc[nH]c12,COc1ncnc2[nH+]c[nH]c12,COc1[nH+]cnc2nc[nH]c12	COc1ncnc2nc[nH]c12	mol4894	COc1ncnc2nc[nH]c12
9.16	AttenGpKa training set	0	-1	COc1ncnc2nc[nH]c12	COc1ncnc2nc[n-]c12	mol4894	COc1ncnc2nc[nH]c12
2.29	AttenGpKa training set	1	0	Cc1nc(O)[nH+]c2nc[nH]c12,Cc1[nH+]c(O)nc2nc[nH]c12,Cc1nc(O)nc2[nH+]c[nH]c12	Cc1nc(O)nc2nc[nH]c12,Cc1nc([O-])nc2[nH+]c[nH]c12	mol8307	Cc1nc(O)nc2nc[nH]c12
8.87	AttenGpKa training set	0	-1	Cc1nc(O)nc2nc[nH]c12,Cc1nc([O-])nc2[nH+]c[nH]c12	Cc1nc([O-])nc2nc[nH]c12,Cc1nc(O)nc2nc[n-]c12	mol8307	Cc1nc(O)nc2nc[nH]c12
12.46	AttenGpKa training set	-1	-2	Cc1nc([O-])nc2nc[nH]c12,Cc1nc(O)nc2nc[n-]c12	Cc1nc([O-])nc2nc[n-]c12	mol8307	Cc1nc(O)nc2nc[nH]c12
2.62	AttenGpKa training set	1	0	OCc1nc2nc[nH+]cc2[nH]1,OCc1[nH]c2cncnc2[nH+]1,OCc1nc2[nH+]cncc2[nH]1	OCc1nc2ncncc2[nH]1	mol4889	OCc1nc2ncncc2[nH]1
8.79	AttenGpKa training set	0	-1	OCc1nc2ncncc2[nH]1	OCc1nc2ncncc2[n-]1	mol4889	OCc1nc2ncncc2[nH]1
8.9	AttenGpKa training set	0	-1	Cn1cnc2c(O)ncnc21,Cn1c[nH+]c2c([O-])ncnc21,Cn1cnc2c([O-])nc[nH+]c21	Cn1cnc2c([O-])ncnc21	mol4887	Cn1cnc2c(O)ncnc21
8.8	AttenGpKa training set	0	-1	Cn1cnc2ncnc(O)c21,Cn1c[nH+]c2ncnc([O-])c21,Cn1cnc2[nH+]cnc([O-])c21	Cn1cnc2ncnc([O-])c21	mol8309	Cn1cnc2ncnc(O)c21
1.0	AttenGpKa training set	2	1	Nc1nc(N)c2[nH]c[nH+]c2[nH+]1,Nc1nc([NH3+])c2[nH]cnc2[nH+]1,[NH3+]c1nc([NH3+])c2[nH]cnc2n1,Nc1nc([NH3+])c2[nH]c[nH+]c2n1,Nc1nc([NH3+])[nH+]c2nc[nH]c12,Nc1nc2[nH+]c[nH]c2c(N)[nH+]1,Nc1nc2nc[nH]c2c([NH3+])[nH+]1,Nc1[nH+]c(N)c2[nH]cnc2[nH+]1,Nc1[nH+]c([NH3+])nc2nc[nH]c12,Nc1nc([NH3+])nc2[nH+]c[nH]c12	Nc1nc(N)c2[nH]c[nH+]c2n1,Nc1nc([NH3+])nc2nc[nH]c12,Nc1nc([NH3+])c2[nH]cnc2n1,Nc1nc2nc[nH]c2c(N)[nH+]1,Nc1nc(N)c2[nH]cnc2[nH+]1	mol4862	Nc1nc(N)c2[nH]cnc2n1
5.09	AttenGpKa training set	1	0	Nc1nc(N)c2[nH]c[nH+]c2n1,Nc1nc([NH3+])nc2nc[nH]c12,Nc1nc([NH3+])c2[nH]cnc2n1,Nc1nc2nc[nH]c2c(N)[nH+]1,Nc1nc(N)c2[nH]cnc2[nH+]1	Nc1nc(N)c2[nH]cnc2n1	mol4862	Nc1nc(N)c2[nH]cnc2n1
10.77	AttenGpKa training set	0	-1	Nc1nc(N)c2[nH]cnc2n1	Nc1nc(N)c2[n-]cnc2n1	mol4862	Nc1nc(N)c2[nH]cnc2n1
7.2	AttenGpKa training set	1	0	C[n+]1cnc2[nH]cnc2c1N	[CH2-][n+]1cnc2[nH]cnc2c1N,C[n+]1cnc2[nH]cnc2c1[NH-],C[n+]1cnc2[n-]cnc2c1N	mol29505	C[n+]1cnc2[nH]cnc2c1N
4.51	AttenGpKa training set	1	0	[NH3+]c1nc([O-])nc2[nH+]c[nH]c12,Nc1nc(O)[nH+]c2nc[nH]c12,Nc1[nH+]c(O)nc2nc[nH]c12,[NH3+]c1nc(O)nc2nc[nH]c12,Nc1nc(O)nc2[nH+]c[nH]c12	[NH3+]c1nc([O-])nc2nc[nH]c12,Nc1nc(O)nc2nc[nH]c12,Nc1nc([O-])nc2[nH+]c[nH]c12	mol4854	Nc1nc(O)nc2nc[nH]c12
8.99	AttenGpKa training set	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
3.3	AttenGpKa training set	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	AttenGpKa training set	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	AttenGpKa training set	-1	-2	Nc1nc([O-])c2[nH]cnc2n1,Nc1nc(O)c2[n-]cnc2n1	Nc1nc([O-])c2[n-]cnc2n1	mol4853	Nc1nc(O)c2[nH]cnc2n1
8.0	AttenGpKa training set	0	-1	Nn1cnc2ncnc(O)c21,Nn1c[nH+]c2ncnc([O-])c21,Nn1cnc2[nH+]cnc([O-])c21,[NH3+]n1cnc2ncnc([O-])c21	Nn1cnc2ncnc([O-])c21,[NH-]n1cnc2ncnc(O)c21	mol29506	Nn1cnc2ncnc(O)c21
9.05	AttenGpKa training set	1	0	C[C@H]([NH3+])[C@H](O)c1ccccc1	C[C@H](N)[C@H](O)c1ccccc1	mol14245	C[C@H](N)[C@H](O)c1ccccc1
9.36	AttenGpKa training set	0	-1	C[C@H](Cc1ccccc1)NO	C[C@H](Cc1ccccc1)N[O-]	mol29507	CC(Cc1ccccc1)NO
10.53	AttenGpKa training set	0	-1	C[C@H](Cc1ccccc1)NO	C[C@H](Cc1ccccc1)N[O-]	mol29507	CC(Cc1ccccc1)NO
0.5	AttenGpKa training set	1	0	Sc1ncc2nc[nH]c2[nH+]1,Sc1ncc2[nH+]c[nH]c2n1,Sc1nc2[nH]cnc2c[nH+]1	Sc1ncc2nc[nH]c2n1,[S-]c1ncc2[nH+]c[nH]c2n1	mol13152	Sc1ncc2nc[nH]c2n1
7.15	AttenGpKa training set	0	-1	Sc1ncc2nc[nH]c2n1,[S-]c1ncc2[nH+]c[nH]c2n1	Sc1ncc2nc[n-]c2n1,[S-]c1ncc2nc[nH]c2n1	mol13152	Sc1ncc2nc[nH]c2n1
10.4	AttenGpKa training set	-1	-2	Sc1ncc2nc[n-]c2n1,[S-]c1ncc2nc[nH]c2n1	[S-]c1ncc2nc[n-]c2n1	mol13152	Sc1ncc2nc[nH]c2n1
2.5	AttenGpKa training set	1	0	S=c1[nH]c2c[nH]cnc-2[nH+]1,S=c1nc2[nH+]c[nH]cc-2[nH]1	S=c1nc2nc[nH]cc-2[nH]1	mol9351	S=c1nc2nc[nH]cc-2[nH]1
6.64	AttenGpKa training set	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	AttenGpKa training set	-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
7.8	AttenGpKa training set	0	-1	S=c1[nH]cnc2nc[nH]c12	S=c1[n-]cnc2nc[nH]c12,S=c1[nH]cnc2nc[n-]c12	mol9350	S=c1[nH]cnc2nc[nH]c12
2.5	AttenGpKa training set	1	0	S=c1[nH]cnc2[nH+]c[nH]c12,S=c1[nH]c[nH+]c2nc[nH]c12	S=c1[nH]cnc2nc[nH]c12	mol9350	S=c1[nH]cnc2nc[nH]c12
7.77	AttenGpKa training set	0	-1	S=c1[nH]cnc2nc[nH]c12	S=c1[n-]cnc2nc[nH]c12,S=c1[nH]cnc2nc[n-]c12	mol9350	S=c1[nH]cnc2nc[nH]c12
10.84	AttenGpKa training set	-1	-2	S=c1[n-]cnc2nc[nH]c12,S=c1[nH]cnc2nc[n-]c12	S=c1[n-]cnc2nc[n-]c12	mol9350	S=c1[nH]cnc2nc[nH]c12
7.65	AttenGpKa training set	0	-1	Oc1nc2ncnc(O)c2[nH]1,[O-]c1nc2[nH+]cnc(O)c2[nH]1,[O-]c1nc[nH+]c2nc(O)[nH]c12,[O-]c1ncnc2[nH+]c(O)[nH]c12,[O-]c1nc2nc[nH+]c(O)c2[nH]1	[O-]c1nc2ncnc(O)c2[nH]1,Oc1nc2ncnc(O)c2[n-]1,[O-]c1ncnc2nc(O)[nH]c12,[O-]c1nc2[nH+]cnc([O-])c2[nH]1	mol29508	Oc1nc2ncnc(O)c2[nH]1
9.87	AttenGpKa training set	-1	-2	[O-]c1nc2ncnc(O)c2[nH]1,Oc1nc2ncnc(O)c2[n-]1,[O-]c1ncnc2nc(O)[nH]c12,[O-]c1nc2[nH+]cnc([O-])c2[nH]1	[O-]c1ncnc2nc(O)[n-]c12,[O-]c1nc2ncnc([O-])c2[nH]1,[O-]c1nc2ncnc(O)c2[n-]1	mol29508	Oc1nc2ncnc(O)c2[nH]1
7.45	AttenGpKa training set	0	-1	[O-]c1ncc2[nH]c(O)[nH+]c2n1,Oc1ncc2[nH]c(O)nc2n1,[O-]c1nc2nc(O)[nH+]cc2[nH]1,[O-]c1nc2[nH+]c(O)ncc2[nH]1	[O-]c1ncc2[nH]c(O)nc2n1,[O-]c1nc2nc(O)ncc2[nH]1,Oc1ncc2[n-]c(O)nc2n1	mol4871	Oc1ncc2[nH]c(O)nc2n1
12.0	AttenGpKa training set	-2	-3	[O-]c1nc2nc(O)ncc2[n-]1,[O-]c1ncc2[n-]c(O)nc2n1,[O-]c1ncc2[nH]c([O-])nc2n1	[O-]c1ncc2[n-]c([O-])nc2n1	mol4871	Oc1ncc2[nH]c(O)nc2n1
-3.7	AttenGpKa training set	2	1	Oc1[nH+]c(O)c2cn[nH]c2[nH+]1,Oc1nc([OH2+])nc2[nH][nH+]cc12,Oc1nc2[nH][nH+]cc2c(O)[nH+]1,Oc1nc(O)c2c[nH+][nH]c2[nH+]1,[OH2+]c1nc([OH2+])c2cn[nH]c2n1,Oc1[nH+]c([OH2+])nc2[nH]ncc12,Oc1nc2[nH]ncc2c([OH2+])[nH+]1,Oc1nc([OH2+])c2cn[nH]c2[nH+]1,Oc1nc([OH2+])c2c[nH+][nH]c2n1,Oc1nc([OH2+])[nH+]c2[nH]ncc12	Oc1nc(O)c2cn[nH]c2[nH+]1,Oc1nc2[nH]ncc2c(O)[nH+]1,Oc1nc(O)c2c[nH+][nH]c2n1,Oc1nc([OH2+])nc2[nH]ncc12,Oc1nc([OH2+])c2cn[nH]c2n1,[O-]c1nc(O)[nH+]c2[nH][nH+]cc12	mol29509	Oc1nc(O)c2cn[nH]c2n1
7.7	AttenGpKa training set	0	-1	[O-]c1nc(O)c2c[nH+][nH]c2n1,Oc1nc(O)c2cn[nH]c2n1,[O-]c1nc(O)[nH+]c2[nH]ncc12,[O-]c1nc(O)nc2[nH][nH+]cc12	[O-]c1nc(O)c2cn[nH]c2n1,[O-]c1nc([O-])c2c[nH+][nH]c2n1,Oc1nc(O)c2cn[n-]c2n1,[O-]c1nc(O)nc2[nH]ncc12	mol29509	Oc1nc(O)c2cn[nH]c2n1
0.91	AttenGpKa training set	1	0	Oc1nc(O)c2[nH]cnc2[nH+]1,Oc1nc(O)c2[nH]c[nH+]c2n1,Oc1nc2nc[nH]c2c(O)[nH+]1,[O-]c1nc(O)[nH+]c2[nH+]c[nH]c12	[O-]c1nc(O)nc2[nH+]c[nH]c12,[O-]c1nc(O)[nH+]c2nc[nH]c12,Oc1nc(O)c2[nH]cnc2n1,[O-]c1nc(O)c2[nH]c[nH+]c2n1	mol4870	Oc1nc(O)c2[nH]cnc2n1
7.44	AttenGpKa training set	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
11.12	AttenGpKa training set	-1	-2	[O-]c1nc(O)nc2nc[nH]c12,Oc1nc(O)c2[n-]cnc2n1,[O-]c1nc(O)c2[nH]cnc2n1,[O-]c1nc([O-])c2[nH]c[nH+]c2n1	[O-]c1nc(O)nc2nc[n-]c12,[O-]c1nc(O)c2[n-]cnc2n1,[O-]c1nc([O-])c2[nH]cnc2n1	mol4870	Oc1nc(O)c2[nH]cnc2n1
10.17	AttenGpKa training set	1	0	CC1(C)[C@@H]2CC[C@@]1(C)[C@@H]([NH3+])C2	CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](N)C2	mol29510	CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](N)C2
10.01	AttenGpKa training set	1	0	CC1(C)[C@@H]2CC[C@@]1(C)[C@H]([NH3+])C2	CC1(C)[C@@H]2CC[C@@]1(C)[C@H](N)C2	mol3308	CC1(C)[C@@H]2CC[C@@]1(C)[C@H](N)C2
2.0	AttenGpKa training set	1	0	Clc1[nH+]cnc2nc[nH]c12,Clc1nc[nH+]c2nc[nH]c12,Clc1ncnc2[nH+]c[nH]c12	Clc1ncnc2nc[nH]c12	mol4858	Clc1ncnc2nc[nH]c12
7.82	AttenGpKa training set	0	-1	Clc1ncnc2nc[nH]c12	Clc1ncnc2nc[n-]c12	mol4858	Clc1ncnc2nc[nH]c12
1.2	AttenGpKa training set	1	0	CCOc1nc(O)cc[n+]1C	CCOc1nc([O-])cc[n+]1C,[CH2-][n+]1ccc(O)nc1OCC	mol29511	CCOc1nc(O)cc[n+]1C
1.0	AttenGpKa training set	1	0	CCOc1[nH+]ccc([O-])[n+]1C,CCOc1nccc(O)[n+]1C	[CH2-][n+]1c(O)ccnc1OCC,CCOc1nccc([O-])[n+]1C	mol29512	CCOc1nccc(O)[n+]1C
7.5	AttenGpKa training set	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
8.2	AttenGpKa training set	1	0	CN1[C@@H]2C[C@@H]3C[C@H]1[C@H]([OH2+])[C@H]2O3,C[NH+]1[C@@H]2C[C@@H]3C[C@H]1[C@H](O)[C@H]2O3	CN1[C@@H]2C[C@@H]3C[C@H]1[C@H](O)[C@H]2O3	mol29514	CN1[C@@H]2C[C@@H]3C[C@H]1[C@H](O)[C@H]2O3
2.8	AttenGpKa training set	0	-1	O=C(O)c1cc(=O)[nH]c(=O)[nH]1	O=C(O)c1cc(=O)[n-]c(=O)[nH]1,O=C([O-])c1cc(=O)[nH]c(=O)[nH]1,O=C(O)c1cc(=O)[nH]c(=O)[n-]1	mol9346	O=C(O)c1cc(=O)[nH]c(=O)[nH]1
9.45	AttenGpKa training set	-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
13.0	AttenGpKa training set	-2	-3	O=C(O)c1cc(=O)[n-]c(=O)[n-]1,O=C([O-])c1cc(=O)[nH]c(=O)[n-]1,O=C([O-])c1cc(=O)[n-]c(=O)[nH]1	O=C([O-])c1cc(=O)[n-]c(=O)[n-]1	mol9346	O=C(O)c1cc(=O)[nH]c(=O)[nH]1
9.01	AttenGpKa training set	-1	-2	O=C(O)c1c[n-]c(=O)[nH]c1=O,O=C([O-])c1c[nH]c(=O)[nH]c1=O,O=C(O)c1c[nH]c(=O)[n-]c1=O	O=C(O)c1c[n-]c(=O)[n-]c1=O,O=C([O-])c1c[nH]c(=O)[n-]c1=O,O=C([O-])c1c[n-]c(=O)[nH]c1=O	mol9347	O=C(O)c1c[nH]c(=O)[nH]c1=O
4.4	AttenGpKa training set	0	-1	CN1C(=O)CC(=O)N(C)C1=O	Cn1c(=O)[cH-]c(=O)n(C)c1=O	mol29516	CN1C(=O)CC(=O)N(C)C1=O
4.21	AttenGpKa training set	0	-1	CCC1C(=O)NC(=O)NC1=O	CC[c-]1c(=O)[nH]c(=O)[nH]c1=O,CCC1C(=O)[N-]C(=O)NC1=O	mol29517	CCC1C(=O)NC(=O)NC1=O
13.5	AttenGpKa training set	-1	-2	CSC1=NC(=O)CC(=O)[N-]1,CSc1nc(=O)[cH-]c(=O)[nH]1	CSc1nc(=O)[cH-]c(=O)[n-]1	mol29518	CSC1=NC(=O)CC(=O)N1
4.8	AttenGpKa training set	0	-1	CSC1=NC(=O)CC(=O)N1	CSC1=NC(=O)CC(=O)[N-]1,CSc1nc(=O)[cH-]c(=O)[nH]1	mol29518	CSC1=NC(=O)CC(=O)N1
1.0	AttenGpKa training set	1	0	CC1C(=O)NC(=[SH+])NC1=O,CC1C(=O)NC(=S)NC1=[OH+]	C[c-]1c(=O)[nH]c(=[SH+])[nH]c1=O,CC1C(=O)NC(=S)NC1=O	mol29519	CC1C(=O)NC(=S)NC1=O
8.47	AttenGpKa training set	0	-1	NC(=O)N[C@@H]1NC(=O)NC1=O	[NH-]C(=O)N[C@@H]1NC(=O)NC1=O,NC(=O)N[C@@H]1NC(=O)[N-]C1=O,NC(=O)[N-][C@@H]1NC(=O)NC1=O,NC(=O)N[C@@H]1[N-]C(=O)NC1=O	mol29520	NC(=O)NC1NC(=O)NC1=O
6.9	AttenGpKa training set	1	0	C#CC[NH+](C)Cc1ccccc1	C#CCN(C)Cc1ccccc1	mol29521	C#CCN(C)Cc1ccccc1
0.5	AttenGpKa training set	2	1	N[NH2+]c1n[nH+]cc2ccccc12,NNc1[nH+][nH+]cc2ccccc12,[NH3+][NH2+]c1nncc2ccccc12,N[NH2+]c1[nH+]ncc2ccccc12,[NH3+]Nc1n[nH+]cc2ccccc12,[NH3+]Nc1[nH+]ncc2ccccc12	[NH3+]Nc1nncc2ccccc12,NNc1n[nH+]cc2ccccc12,N[NH2+]c1nncc2ccccc12,NNc1[nH+]ncc2ccccc12	mol7832	NNc1nncc2ccccc12
10.3	AttenGpKa training set	1	0	c1ccc(CC2=[NH+]CCN2)cc1	c1ccc(CC2=NCCN2)cc1	mol2310	c1ccc(CC2=NCCN2)cc1
6.0	AttenGpKa training set	1	0	Cc1cc2[nH+]cn(C)c2cc1C	Cc1cc2ncn(C)c2cc1C	mol21431	Cc1cc2ncn(C)c2cc1C
8.36	AttenGpKa training set	2	1	N[C@H]1C[C@@H]([NH3+])[C@H]([OH2+])[C@@H](O)[C@@H]1O,N[C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O)[C@@H]1[OH2+],N[C@@H]1C[C@H](N)[C@@H]([OH2+])[C@H]([OH2+])[C@H]1O,N[C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H]([OH2+])[C@@H]1O,N[C@@H]1C[C@H](N)[C@@H]([OH2+])[C@H](O)[C@H]1[OH2+],[NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O)[C@H](O)[C@H]1O	N[C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O)[C@@H]1O,N[C@@H]1C[C@H](N)[C@@H]([OH2+])[C@H](O)[C@H]1O,N[C@@H]1C[C@H](N)[C@@H](O)[C@H]([OH2+])[C@H]1O	mol29522	N[C@@H]1C[C@H](N)[C@@H](O)[C@H](O)[C@H]1O
4.12	AttenGpKa training set	1	0	CNc1ncnc2c1[nH+]cn2C,C[NH2+]c1ncnc2c1ncn2C,CNc1nc[nH+]c2c1ncn2C,CNc1[nH+]cnc2c1ncn2C	CNc1ncnc2c1ncn2C	mol8321	CNc1ncnc2c1ncn2C
3.87	AttenGpKa training set	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	AttenGpKa training set	0	-1	CN(C)c1ncnc2nc[nH]c12	CN(C)c1ncnc2nc[n-]c12	mol4876	CN(C)c1ncnc2nc[nH]c12
4.02	AttenGpKa training set	1	0	CN(C)c1ncc2[nH]c[nH+]c2n1,CN(C)c1nc2nc[nH]c2c[nH+]1,CN(C)c1ncc2[nH]cnc2[nH+]1,C[NH+](C)c1ncc2[nH]cnc2n1	CN(C)c1ncc2[nH]cnc2n1	mol4875	CN(C)c1ncc2[nH]cnc2n1
10.22	AttenGpKa training set	0	-1	CN(C)c1ncc2[nH]cnc2n1	CN(C)c1ncc2[n-]cnc2n1	mol4875	CN(C)c1ncc2[nH]cnc2n1
4.8	AttenGpKa training set	1	0	CN(C)c1nc2nc[nH+]cc2[nH]1,CN(C)c1[nH]c2cncnc2[nH+]1,C[NH+](C)c1nc2ncncc2[nH]1,CN(C)c1nc2[nH+]cncc2[nH]1	CN(C)c1nc2ncncc2[nH]1	mol4877	CN(C)c1nc2ncncc2[nH]1
9.73	AttenGpKa training set	0	-1	CN(C)c1nc2ncncc2[nH]1	CN(C)c1nc2ncncc2[n-]1	mol4877	CN(C)c1nc2ncncc2[nH]1
0.0	AttenGpKa training set	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
8.2	AttenGpKa training set	2	1	N[C@H]1C[C@@H]([NH3+])[C@H](O)[C@H](F)[C@@H]1[OH2+],[NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O)[C@@H](F)[C@H]1O,N[C@@H]1C[C@H]([NH3+])[C@@H]([OH2+])[C@@H](F)[C@H]1O,N[C@@H]1C[C@H](N)[C@@H]([OH2+])[C@@H](F)[C@H]1[OH2+]	N[C@@H]1C[C@H](N)[C@@H]([OH2+])[C@@H](F)[C@H]1O,N[C@@H]1C[C@H]([NH3+])[C@@H](O)[C@@H](F)[C@H]1O	mol29523	N[C@@H]1C[C@H](N)[C@@H](O)[C@@H](F)[C@H]1O
8.01	AttenGpKa training set	2	1	N[C@@H]1C[C@H]([NH3+])[C@@H](O)[C@H](F)[C@H]1[OH2+],N[C@@H]1C[C@H]([NH3+])[C@@H]([OH2+])[C@H](F)[C@H]1O,[NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O)[C@H](F)[C@H]1O,N[C@@H]1C[C@H](N)[C@@H]([OH2+])[C@H](F)[C@H]1[OH2+]	N[C@@H]1C[C@H]([NH3+])[C@@H](O)[C@H](F)[C@H]1O,N[C@@H]1C[C@H](N)[C@@H]([OH2+])[C@H](F)[C@H]1O	mol29524	N[C@@H]1C[C@H](N)[C@@H](O)[C@H](F)[C@H]1O
7.05	AttenGpKa training set	0	-1	Cc1[nH+]cc2c(c1[O-])C(=O)OC2,Cc1ncc2c(c1O)C(=O)OC2	Cc1ncc2c(c1[O-])C(=O)OC2	mol12837	Cc1ncc2c(c1O)C(=O)OC2
2.41	AttenGpKa training set	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
6.23	AttenGpKa training set	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
10.79	AttenGpKa training set	0	-1	Nc1nc(N)c2[nH]c(N)nc2n1	Nc1nc(N)c2[n-]c(N)nc2n1	mol4910	Nc1nc(N)c2[nH]c(N)nc2n1
0.0	AttenGpKa training set	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
8.74	AttenGpKa training set	0	-1	CSc1ncnc2nc[nH]c12	CSc1ncnc2nc[n-]c12	mol4905	CSc1ncnc2nc[nH]c12
2.95	AttenGpKa training set	1	0	CSc1nc2[nH+]cncc2[nH]1,CSc1[nH]c2cncnc2[nH+]1,CSc1nc2nc[nH+]cc2[nH]1	CSc1nc2ncncc2[nH]1	mol4906	CSc1nc2ncncc2[nH]1
7.67	AttenGpKa training set	0	-1	CSc1nc2ncncc2[nH]1	CSc1nc2ncncc2[n-]1	mol4906	CSc1nc2ncncc2[nH]1
1.91	AttenGpKa training set	1	0	CSc1ncc2[nH]cnc2[nH+]1,CSc1nc2nc[nH]c2c[nH+]1,CSc1ncc2[nH]c[nH+]c2n1	CSc1ncc2[nH]cnc2n1	mol4904	CSc1ncc2[nH]cnc2n1
8.91	AttenGpKa training set	0	-1	CSc1ncc2[nH]cnc2n1	CSc1ncc2[n-]cnc2n1	mol4904	CSc1ncc2[nH]cnc2n1
2.95	AttenGpKa training set	0	-1	O=C(O)[C@@H](O)[C@H](O)[C@H](O)CO	O=C(O)[C-](O)[C@H](O)[C@H](O)CO,O=C(O)[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C(O)[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C(O)[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C([O-])[C@@H](O)[C@H](O)[C@H](O)CO,O=C(O)[C@@H](O)[C@H](O)[C@H]([O-])CO	mol29525	O=C(O)[C@@H](O)[C@H](O)[C@H](O)CO
7.7	AttenGpKa training set	0	-1	Cn1c(=O)[nH]c2nc[nH]c2c1=O	Cn1c(=O)[n-]c2nc[nH]c2c1=O,Cn1c(=O)[nH]c2nc[n-]c2c1=O	mol9680	Cn1c(=O)[nH]c2nc[nH]c2c1=O
12.05	AttenGpKa training set	-1	-2	Cn1c(=O)[n-]c2nc[nH]c2c1=O,Cn1c(=O)[nH]c2nc[n-]c2c1=O	Cn1c(=O)[n-]c2nc[n-]c2c1=O	mol9680	Cn1c(=O)[nH]c2nc[nH]c2c1=O
6.3	AttenGpKa training set	0	-1	Cn1cnc2c(=O)[nH]c(=O)[nH]c21	Cn1cnc2c(=O)[n-]c(=O)[nH]c21,Cn1cnc2c(=O)[nH]c(=O)[n-]c21	mol9682	Cn1cnc2c(=O)[nH]c(=O)[nH]c21
8.5	AttenGpKa training set	0	-1	Cn1c(=O)[nH]c(=O)c2[nH]cnc21	Cn1c(=O)[nH]c(=O)c2[n-]cnc21,Cn1c(=O)[n-]c(=O)c2[nH]cnc21	mol9681	Cn1c(=O)[nH]c(=O)c2[nH]cnc21
11.3	AttenGpKa training set	-1	-2	Cn1c(=O)[nH]c(=O)c2[n-]cnc21,Cn1c(=O)[n-]c(=O)c2[nH]cnc21	Cn1c(=O)[n-]c(=O)c2[n-]cnc21	mol9681	Cn1c(=O)[nH]c(=O)c2[nH]cnc21
1.5	AttenGpKa training set	1	0	Cn1c(O)nc2c(O)nc[nH+]c21,Cn1c(O)[nH+]c2c([O-])nc[nH+]c21,Cn1c([O-])nc2c(O)[nH+]c[nH+]c21,Cn1c(O)nc2c(O)[nH+]cnc21,Cn1c(O)[nH+]c2c(O)ncnc21	Cn1c([O-])nc2c(O)[nH+]cnc21,Cn1c(O)nc2c(O)ncnc21,Cn1c([O-])nc2c(O)nc[nH+]c21,Cn1c(O)nc2c([O-])nc[nH+]c21,Cn1c(O)[nH+]c2c([O-])ncnc21	mol4872	Cn1c(O)nc2c(O)ncnc21
8.31	AttenGpKa training set	-1	-2	Cn1c(O)nc2c([O-])ncnc21,Cn1c([O-])nc2c(O)ncnc21,Cn1c([O-])nc2c([O-])nc[nH+]c21	Cn1c([O-])nc2c([O-])ncnc21	mol4872	Cn1c(O)nc2c(O)ncnc21
11.74	AttenGpKa training set	-1	-2	Cn1c(O)nc2c([O-])ncnc21,Cn1c([O-])nc2c(O)ncnc21,Cn1c([O-])nc2c([O-])nc[nH+]c21	Cn1c([O-])nc2c([O-])ncnc21	mol4872	Cn1c(O)nc2c(O)ncnc21
2.0	AttenGpKa training set	1	0	C[n+]1c[nH+]c2nc(O)[nH]c2c1[O-],C[n+]1cnc2nc(O)[nH]c2c1O,C[n+]1cnc2[nH+]c(O)[nH]c2c1[O-],C[n+]1c[nH+]c2nc([O-])[nH]c2c1O	C[n+]1cnc2nc(O)[n-]c2c1O,C[n+]1c[nH+]c2nc([O-])[nH]c2c1[O-],C[n+]1cnc2nc(O)[nH]c2c1[O-],[CH2-][n+]1cnc2nc(O)[nH]c2c1O,C[n+]1cnc2nc([O-])[nH]c2c1O	mol29526	C[n+]1cnc2nc(O)[nH]c2c1O
8.52	AttenGpKa training set	0	-1	Cn1cnc2nc(O)[nH]c2c1=O,Cn1c[nH+]c2nc([O-])[nH]c2c1=O	Cn1cnc2nc(O)[n-]c2c1=O,Cn1cnc2nc([O-])[nH]c2c1=O	mol4866	Cn1cnc2nc(O)[nH]c2c1=O
11.83	AttenGpKa training set	-1	-2	Cn1cnc2nc(O)[n-]c2c1=O,Cn1cnc2nc([O-])[nH]c2c1=O	Cn1cnc2nc([O-])[n-]c2c1=O	mol4866	Cn1cnc2nc(O)[nH]c2c1=O
8.5	AttenGpKa training set	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
4.37	AttenGpKa training set	1	0	CCc1cc(C(N)=S)cc[nH+]1	CCc1cc(C(N)=S)ccn1	mol2275	CCc1cc(C(N)=S)ccn1
3.11	AttenGpKa training set	0	-1	C[C@H](Oc1ccccc1)C(=O)O	C[C-](Oc1ccccc1)C(=O)O,C[C@H](Oc1ccccc1)C(=O)[O-]	mol29527	CC(Oc1ccccc1)C(=O)O
6.9	AttenGpKa training set	1	0	C[C@H](COc1ccccc1)N[NH3+],C[C@H](COc1ccccc1)[NH2+]N	C[C@H](COc1ccccc1)NN	mol29528	CC(COc1ccccc1)NN
-0.1	AttenGpKa training set	2	1	Nc1nc2[nH+]c(O)[nH]c2c(=[OH+])[nH]1,Nc1nc2[nH+]c([OH2+])[nH]c2c(=O)[nH]1,Nc1[nH]c(=[OH+])c2[nH]c(O)nc2[nH+]1,Nc1[nH]c(=O)c2[nH]c(O)[nH+]c2[nH+]1,[NH3+]c1nc2nc(O)[nH]c2c(=[OH+])[nH]1,[NH3+]c1nc2[nH+]c(O)[nH]c2c(=O)[nH]1,Nc1[nH]c(=O)c2[nH]c([OH2+])nc2[nH+]1,[NH3+]c1nc2nc([OH2+])[nH]c2c(=O)[nH]1,[NH3+]c1[nH]c(=O)c2[nH]c(O)nc2[nH+]1,Nc1nc2nc([OH2+])[nH]c2c(=[OH+])[nH]1	Nc1[nH]c(=O)c2[nH]c(O)nc2[nH+]1,Nc1nc2nc(O)[nH]c2c(=[OH+])[nH]1,Nc1nc2[nH+]c(O)[nH]c2c(=O)[nH]1,[NH3+]c1nc2nc(O)[nH]c2c(=O)[nH]1,Nc1nc2nc([OH2+])[nH]c2c(=O)[nH]1,[NH3+]c1[nH]c(=O)c2[nH]c([O-])nc2[nH+]1	mol29529	Nc1nc2nc(O)[nH]c2c(=O)[nH]1
8.55	AttenGpKa training set	0	-1	Nc1[nH]c(=O)c2[nH]c([O-])nc2[nH+]1,[NH3+]c1nc2nc([O-])[nH]c2c(=O)[nH]1,Nc1nc2nc(O)[nH]c2c(=O)[nH]1	Nc1nc2nc([O-])[nH]c2c(=O)[nH]1,Nc1nc2nc(O)[nH]c2c(=O)[n-]1,[NH-]c1nc2nc(O)[nH]c2c(=O)[nH]1,Nc1nc2nc(O)[n-]c2c(=O)[nH]1	mol29529	Nc1nc2nc(O)[nH]c2c(=O)[nH]1
11.5	AttenGpKa training set	0	-1	CCC1(CC)C(=O)C=CNC1=O	CCC1(CC)C(=O)C=C[N-]C1=O	mol29530	CCC1(CC)C(=O)C=CNC1=O
8.77	AttenGpKa training set	1	0	C[NH2+]C[C@H](O)c1cccc(O)c1	C[NH2+]C[C@H](O)c1cccc([O-])c1,CNC[C@H](O)c1cccc(O)c1	mol2092	CNC[C@H](O)c1cccc(O)c1
9.84	AttenGpKa training set	0	-1	C[NH2+]C[C@H](O)c1cccc([O-])c1,CNC[C@H](O)c1cccc(O)c1	CNC[C@H](O)c1cccc([O-])c1	mol2092	CNC[C@H](O)c1cccc(O)c1
8.6	AttenGpKa training set	1	0	C[C@H]([NH3+])[C@H](O)c1cccc(O)c1,C[C@H](N)[C@H]([OH2+])c1cccc(O)c1	C[C@H]([NH3+])[C@H](O)c1cccc([O-])c1,C[C@H](N)[C@H](O)c1cccc(O)c1	mol29531	C[C@H](N)[C@H](O)c1cccc(O)c1
6.5	AttenGpKa training set	0	-1	O=c1[nH]c(=S)c2[nH]cnc2[nH]1	O=c1[n-]c2nc[nH]c2c(=S)[nH]1,O=c1[nH]c(=S)c2[n-]cnc2[nH]1,O=c1[n-]c(=S)c2[nH]cnc2[nH]1	mol9485	O=c1[nH]c(=S)c2[nH]cnc2[nH]1
5.9	AttenGpKa training set	0	-1	O=c1[nH]c(=S)[nH]c2nc[nH]c12	O=c1[n-]c(=S)[nH]c2nc[nH]c12,O=c1[nH]c(=S)[nH]c2nc[n-]c12,O=c1[nH]c(=S)[n-]c2nc[nH]c12	mol13991	O=c1[nH]c(=S)[nH]c2nc[nH]c12
5.4	AttenGpKa training set	0	-1	O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1	O=c1[n-]c2[nH]c(=O)[nH]c(=O)c2[nH]1,O=c1[n-]c(=O)c2[nH]c(=O)[nH]c2[nH]1,O=c1[n-]c2c(=O)[nH]c(=O)[nH]c2[nH]1,O=c1[n-]c2[nH]c(=O)[nH]c2c(=O)[nH]1	mol29533	O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1
10.3	AttenGpKa training set	-1	-2	O=c1[n-]c2[nH]c(=O)[nH]c(=O)c2[nH]1,O=c1[n-]c(=O)c2[nH]c(=O)[nH]c2[nH]1,O=c1[n-]c2c(=O)[nH]c(=O)[nH]c2[nH]1,O=c1[n-]c2[nH]c(=O)[nH]c2c(=O)[nH]1	O=c1[n-]c(=O)c2[n-]c(=O)[nH]c2[nH]1,O=c1[n-]c2[nH]c(=O)[n-]c2c(=O)[nH]1,O=c1[n-]c(=O)c2[nH]c(=O)[n-]c2[nH]1,O=c1[n-]c2[nH]c(=O)[nH]c(=O)c2[n-]1,O=c1[n-]c2[n-]c(=O)[nH]c2c(=O)[nH]1,O=c1[n-]c(=O)c2[nH]c(=O)[nH]c2[n-]1	mol29533	O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1
8.135	AttenGpKa training set	1	0	Cc1[nH+]cc(CO)c(CN)c1O,Cc1ncc(CO)c(C[NH3+])c1O,Cc1[nH+]cc(CO)c(C[NH3+])c1[O-]	Cc1ncc(CO)c(CN)c1O,Cc1ncc(CO)c(C[NH3+])c1[O-],Cc1[nH+]cc(CO)c(CN)c1[O-]	mol12602	Cc1ncc(CO)c(CN)c1O
10.55333333	AttenGpKa training set	0	-1	Cc1ncc(CO)c(CN)c1O,Cc1ncc(CO)c(C[NH3+])c1[O-],Cc1[nH+]cc(CO)c(CN)c1[O-]	Cc1ncc(CO)c(CN)c1[O-]	mol12602	Cc1ncc(CO)c(CN)c1O
3.463333333	AttenGpKa training set	2	1	Cc1[nH+]cc(CO)c(C[NH3+])c1O	Cc1[nH+]cc(CO)c(CN)c1O,Cc1ncc(CO)c(C[NH3+])c1O,Cc1[nH+]cc(CO)c(C[NH3+])c1[O-]	mol12602	Cc1ncc(CO)c(CN)c1O
10.98	AttenGpKa training set	-2	-3	O=C([O-])CN[CH-]P(=O)(O)O,O=C([O-])CNCP(=O)([O-])O,O=C(O)CN[CH-]P(=O)([O-])O,O=C([O-])C[NH2+]CP(=O)([O-])[O-],O=C(O)CNCP(=O)([O-])[O-]	O=C([O-])CN[CH-]P(=O)([O-])O,O=C([O-])CNCP(=O)([O-])[O-],O=C(O)CN[CH-]P(=O)([O-])[O-]	mol29534	O=C(O)CNCP(=O)(O)O
5.96	AttenGpKa training set	-1	-2	O=C([O-])C[NH2+]CP(=O)([O-])O,O=C(O)C[NH2+]CP(=O)([O-])[O-],O=C([O-])CNCP(=O)(O)O,O=C(O)CNCP(=O)([O-])O,O=C(O)CN[CH-]P(=O)(O)O	O=C([O-])CN[CH-]P(=O)(O)O,O=C([O-])CNCP(=O)([O-])O,O=C(O)CN[CH-]P(=O)([O-])O,O=C([O-])C[NH2+]CP(=O)([O-])[O-],O=C(O)CNCP(=O)([O-])[O-]	mol29534	O=C(O)CNCP(=O)(O)O
2.29	AttenGpKa training set	0	-1	O=C(O)C[NH2+]CP(=O)([O-])O,O=C(O)CNCP(=O)(O)O,O=C([O-])C[NH2+]CP(=O)(O)O	O=C([O-])C[NH2+]CP(=O)([O-])O,O=C(O)C[NH2+]CP(=O)([O-])[O-],O=C([O-])CNCP(=O)(O)O,O=C(O)CNCP(=O)([O-])O,O=C(O)CN[CH-]P(=O)(O)O	mol29534	O=C(O)CNCP(=O)(O)O
0.78	AttenGpKa training set	1	0	O=C(O)CNCP(O)(O)=[OH+],O=C(O)C[NH2+]CP(=O)(O)O,O=P(O)(O)CNCC(O)=[OH+]	O=C(O)C[NH2+]CP(=O)([O-])O,O=C(O)CNCP(=O)(O)O,O=C([O-])C[NH2+]CP(=O)(O)O	mol29534	O=C(O)CNCP(=O)(O)O
13.5	AttenGpKa training set	0	-1	CCC1(CC)C(=O)CCNC1=O	CCC1(CC)C(=O)CC[N-]C1=O,CCC1(CC)C(=O)[CH-]CNC1=O	mol29535	CCC1(CC)C(=O)CCNC1=O
7.93	AttenGpKa training set	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
12.2	AttenGpKa training set	-1	-2	NC(=O)Nc1[nH]cnc1C(=O)[O-],NC(=O)Nc1[n-]cnc1C(=O)O	NC(=O)Nc1[n-]cnc1C(=O)[O-]	mol9379	NC(=O)Nc1[nH]cnc1C(=O)O
4.9	AttenGpKa training set	0	-1	NC(=O)Nc1[nH]c[nH+]c1C(=O)[O-],NC(=O)Nc1[nH]cnc1C(=O)O	NC(=O)Nc1[nH]cnc1C(=O)[O-],NC(=O)Nc1[n-]cnc1C(=O)O	mol9379	NC(=O)Nc1[nH]cnc1C(=O)O
2.0	AttenGpKa training set	1	0	NC(=O)Nc1[nH]c[nH+]c1C(=O)O	NC(=O)Nc1[nH]c[nH+]c1C(=O)[O-],NC(=O)Nc1[nH]cnc1C(=O)O	mol9379	NC(=O)Nc1[nH]cnc1C(=O)O
7.8	AttenGpKa training set	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
5.7	AttenGpKa training set	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
7.35	AttenGpKa training set	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
7.45	AttenGpKa training set	0	-1	CC(C)[C@]1(C)NNC(=O)NC1=O	CC(C)[C@]1(C)N[N-]C(=O)NC1=O,CC(C)[C@]1(C)NNC(=O)[N-]C1=O	mol29536	CC(C)C1(C)NNC(=O)NC1=O
8.5	AttenGpKa training set	1	0	C[C@@H]1[NH2+]CCO[C@H]1c1ccccc1	C[C@@H]1NCCO[C@H]1c1ccccc1	mol29538	CC1NCCOC1c1ccccc1
5.62	AttenGpKa training set	0	-1	O=c1ccc2cc(O)c(O)cc2o1	O=c1ccc2cc(O)c([O-])cc2o1,O=c1ccc2cc([O-])c(O)cc2o1	mol13716	O=c1ccc2cc(O)c(O)cc2o1
9.1	AttenGpKa training set	1	0	Cc1cccc(C)c1OC[C@@H](C)[NH3+]	Cc1cccc(C)c1OC[C@@H](C)N	mol88	Cc1cccc(C)c1OCC(C)N
2.87	AttenGpKa training set	1	0	Cc1ncc2[nH+]c(S)n(C)c2n1,Cc1[nH+]cc2nc([S-])n(C)c2[nH+]1,Cc1ncc2nc(S)n(C)c2[nH+]1,Cc1nc2c(c[nH+]1)nc(S)n2C	Cc1ncc2nc([S-])n(C)c2[nH+]1,Cc1ncc2nc(S)n(C)c2n1,Cc1nc2c(c[nH+]1)nc([S-])n2C	mol8314	Cc1ncc2nc(S)n(C)c2n1
7.61	AttenGpKa training set	0	-1	Cc1ncc2nc([S-])n(C)c2[nH+]1,Cc1ncc2nc(S)n(C)c2n1,Cc1nc2c(c[nH+]1)nc([S-])n2C	Cc1ncc2nc([S-])n(C)c2n1	mol8314	Cc1ncc2nc(S)n(C)c2n1
3.71	AttenGpKa training set	1	0	C[NH2+]c1nc(C)nc2scnc12,CNc1nc(C)nc2sc[nH+]c12,CNc1nc(C)[nH+]c2scnc12,CNc1[nH+]c(C)nc2scnc12	CNc1nc(C)nc2scnc12	mol8336	CNc1nc(C)nc2scnc12
0.0	AttenGpKa training set	2	1	Cc1[nH+]c(S)nc2c1[nH+]cn2C,Cc1nc(S)[nH+]c2c1[nH+]cn2C,Cc1[nH+]c(S)[nH+]c2c1ncn2C	Cc1nc(S)[nH+]c2c1ncn2C,Cc1[nH+]c(S)nc2c1ncn2C,Cc1nc(S)nc2c1[nH+]cn2C	mol29542	Cc1nc(S)nc2c1ncn2C
8.01	AttenGpKa training set	0	-1	Cc1nc([S-])nc2c1[nH+]cn2C,Cc1nc(S)nc2c1ncn2C	Cc1nc([S-])nc2c1ncn2C	mol29542	Cc1nc(S)nc2c1ncn2C
12.46	AttenGpKa training set	0	-1	OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O	[O-][C@@H]1[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]1CO,[O-][C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O,[O-][C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]1O,[O-][C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,[O-]C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O	mol29543	OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
12.3	AttenGpKa training set	0	-1	OC[C@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O	[O-][C@@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@H]1O,[O-][C@H]1[C@@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO,[O-][C@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O,[O-]C[C@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O,[O-][C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	mol29544	OC[C@H]1OC(O)[C@H](O)[C@H](O)[C@@H]1O
12.3	AttenGpKa training set	-1	-2	O=C[C@H](O)[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](O)[C@H](O)CO,O=C[C@H](O)[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C[C@H]([O-])[C@@H](O)[C@H](O)[C@H](O)CO	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H]([O-])C[O-],O=C[C@H]([O-])[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C[C-](O)[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C[C@H](O)[C@@H]([O-])[C@H]([O-])[C@H](O)CO,O=C[C@H](O)[C@@H]([O-])[C@H](O)[C@H](O)C[O-],O=C[C@H](O)[C@@H](O)[C@H]([O-])[C@H](O)C[O-],O=C[C@H]([O-])[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C[C@H]([O-])[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C[C-]([O-])[C@@H](O)[C@H](O)[C@H](O)CO,O=C[C@H](O)[C@@H]([O-])[C@H](O)[C@H]([O-])CO,O=C[C@H]([O-])[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C[C@H](O)[C@@H](O)[C@H]([O-])[C@H]([O-])CO	mol9599	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
12.13	AttenGpKa training set	0	-1	OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	[O-][C@H]1[C@H](O)[C@H](O)[C@H](O)O[C@@H]1CO,[O-][C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O,[O-]C[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O,[O-][C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O,[O-][C@@H]1[C@H](O)[C@H](O)O[C@H](CO)[C@H]1O	mol29545	OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O
11.81	AttenGpKa training set	0	-1	OC[C@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O	[O-][C@@H]1[C@@H](O)[C@@H](CO)O[C@H](O)[C@H]1O,[O-][C@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O,[O-][C@@H]1[C@@H](O)[C@H](O)[C@@H](O)O[C@@H]1CO,[O-]C[C@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O,[O-][C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	mol29546	OC[C@H]1OC(O)[C@@H](O)[C@H](O)[C@H]1O
12.08	AttenGpKa training set	0	-1	OC[C@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O	[O-][C@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@H]1O,[O-]C[C@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O,[O-][C@H]1[C@H](O)[C@H](O)O[C@H](CO)[C@H]1O,[O-][C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O,[O-][C@H]1[C@@H](O)[C@H](O)[C@H](O)O[C@@H]1CO	mol29547	OC[C@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O
11.39	AttenGpKa training set	0	-1	OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O	[O-][C@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O,[O-][C@H]1[C@@H](O)[C@@H](CO)O[C@H](O)[C@H]1O,[O-][C@@H]1[C@H](O)[C@H](O)[C@@H](O)O[C@@H]1CO,[O-][C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O,[O-]C[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O	mol29548	OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@H]1O
3.5	AttenGpKa training set	1	0	Cn1c(=O)c2[nH+]c[nH]c2n(C)c1=O	Cn1c(=O)c2nc[nH]c2n(C)c1=O	mol535	Cn1c(=O)c2nc[nH]c2n(C)c1=O
8.5	AttenGpKa training set	0	-1	Cn1c(=O)c2nc[nH]c2n(C)c1=O	Cn1c(=O)c2nc[n-]c2n(C)c1=O	mol535	Cn1c(=O)c2nc[nH]c2n(C)c1=O
8.66	AttenGpKa training set	0	-1	Cn1c(=O)c2nc[nH]c2n(C)c1=O	Cn1c(=O)c2nc[n-]c2n(C)c1=O	mol535	Cn1c(=O)c2nc[nH]c2n(C)c1=O
10.05	AttenGpKa training set	0	-1	Cn1cnc2c1c(=O)[nH]c(=O)n2C	Cn1cnc2c1c(=O)[n-]c(=O)n2C	mol5230	Cn1cnc2c1c(=O)[nH]c(=O)n2C
0.66	AttenGpKa training set	1	0	Cn1c[nH+]c2c1c(=O)[nH]c(=O)n2C	Cn1cnc2c1c(=O)[nH]c(=O)n2C	mol5230	Cn1cnc2c1c(=O)[nH]c(=O)n2C
4.4	AttenGpKa training set	1	0	CSc1[nH]c2cnc(N)nc2[nH+]1,CSc1nc2nc(N)[nH+]cc2[nH]1,CSc1nc2[nH+]c(N)ncc2[nH]1,CSc1nc2nc([NH3+])ncc2[nH]1	CSc1nc2nc(N)ncc2[nH]1	mol8264	CSc1nc2nc(N)ncc2[nH]1
8.48	AttenGpKa training set	0	-1	CSc1nc2nc(N)ncc2[nH]1	CSc1nc2nc(N)ncc2[n-]1	mol8264	CSc1nc2nc(N)ncc2[nH]1
2.3	AttenGpKa training set	1	0	CSc1nc2[nH+]c(O)ncc2[nH]1,CSc1nc2nc(O)[nH+]cc2[nH]1,CSc1[nH]c2cnc(O)nc2[nH+]1	CSc1[nH]c2cnc([O-])nc2[nH+]1,CSc1nc2nc(O)ncc2[nH]1	mol8312	CSc1nc2nc(O)ncc2[nH]1
7.2	AttenGpKa training set	0	-1	CSc1[nH]c2cnc([O-])nc2[nH+]1,CSc1nc2nc(O)ncc2[nH]1	CSc1nc2nc(O)ncc2[n-]1,CSc1nc2nc([O-])ncc2[nH]1	mol8312	CSc1nc2nc(O)ncc2[nH]1
12.38	AttenGpKa training set	-1	-2	CSc1nc2nc(O)ncc2[n-]1,CSc1nc2nc([O-])ncc2[nH]1	CSc1nc2nc([O-])ncc2[n-]1	mol8312	CSc1nc2nc(O)ncc2[nH]1
2.32	AttenGpKa training set	1	0	CNC(=O)c1[nH]c(C)cc(=[OH+])c1O,CNC(=[OH+])c1[nH]c(C)cc(=O)c1O	CNC(=O)c1[nH]c(C)cc(=O)c1O	mol29549	CNC(=O)c1[nH]c(C)cc(=O)c1O
6.66	AttenGpKa training set	0	-1	CNC(=O)c1[nH]c(C)cc(=O)c1O	CNC(=O)c1[nH]c(C)cc(=O)c1[O-],CNC(=O)c1[n-]c(C)cc(=O)c1O,C[N-]C(=O)c1[nH]c(C)cc(=O)c1O	mol29549	CNC(=O)c1[nH]c(C)cc(=O)c1O
3.08	AttenGpKa training set	1	0	CN1C[NH+](C)c2c1[nH]c(=O)[nH]c2=O,CN1CN(C)c2c1[nH]c(=[OH+])[nH]c2=O,CN1CN(C)c2c1[nH]c(=O)[nH]c2=[OH+],CN1C[NH+](C)c2[nH]c(=O)[nH]c(=O)c21	CN1CN(C)c2c1[nH]c(=O)[nH]c2=O	mol29550	CN1CN(C)c2c1[nH]c(=O)[nH]c2=O
11.35	AttenGpKa training set	0	-1	Cc1cc(=O)n(C(C)(C)C)c(=O)[nH]1	Cc1cc(=O)n(C(C)(C)C)c(=O)[n-]1	mol29551	Cc1cc(=O)n(C(C)(C)C)c(=O)[nH]1
0.5	AttenGpKa training set	1	0	Cc1[nH+]cc(CO)c(C(=O)O)c1O,Cc1ncc(C[OH2+])c(C(=O)O)c1O,Cc1ncc(CO)c(C(O)=[OH+])c1O	Cc1[nH+]cc(CO)c(C(=O)[O-])c1O,Cc1ncc(CO)c(C(=O)O)c1O,Cc1[nH+]cc(CO)c(C(=O)O)c1[O-]	mol29554	Cc1ncc(CO)c(C(=O)O)c1O
5.5	AttenGpKa training set	0	-1	Cc1[nH+]cc(CO)c(C(=O)[O-])c1O,Cc1ncc(CO)c(C(=O)O)c1O,Cc1[nH+]cc(CO)c(C(=O)O)c1[O-]	Cc1ncc(C[O-])c(C(=O)O)c1O,Cc1ncc(CO)c(C(=O)O)c1[O-],Cc1ncc(CO)c(C(=O)[O-])c1O,Cc1[nH+]cc(CO)c(C(=O)[O-])c1[O-]	mol29554	Cc1ncc(CO)c(C(=O)O)c1O
9.75	AttenGpKa training set	-1	-2	Cc1ncc(C[O-])c(C(=O)O)c1O,Cc1ncc(CO)c(C(=O)O)c1[O-],Cc1ncc(CO)c(C(=O)[O-])c1O,Cc1[nH+]cc(CO)c(C(=O)[O-])c1[O-]	Cc1ncc(C[O-])c(C(=O)[O-])c1O,Cc1ncc(CO)c(C(=O)[O-])c1[O-],Cc1ncc(C[O-])c(C(=O)O)c1[O-]	mol29554	Cc1ncc(CO)c(C(=O)O)c1O
8.73	AttenGpKa training set	1	0	C[NH2+]C[C@H](O)c1ccc(O)c(O)c1	C[NH2+]C[C@H](O)c1ccc(O)c([O-])c1,C[NH2+]C[C@H](O)c1ccc([O-])c(O)c1,CNC[C@H](O)c1ccc(O)c(O)c1	mol1135	CNC[C@H](O)c1ccc(O)c(O)c1
10.14	AttenGpKa training set	0	-1	C[NH2+]C[C@H](O)c1ccc(O)c([O-])c1,C[NH2+]C[C@H](O)c1ccc([O-])c(O)c1,CNC[C@H](O)c1ccc(O)c(O)c1	CNC[C@H](O)c1ccc(O)c([O-])c1,C[NH2+]C[C@H](O)c1ccc([O-])c([O-])c1,CNC[C@H](O)c1ccc([O-])c(O)c1	mol1135	CNC[C@H](O)c1ccc(O)c(O)c1
12.75	AttenGpKa training set	0	-1	CCC1(CC)C(=O)NC[C@@H](C)C1=O	CCC1(CC)C(=O)NC[C-](C)C1=O,CCC1(CC)C(=O)[N-]C[C@@H](C)C1=O	mol29555	CCC1(CC)C(=O)NCC(C)C1=O
7.7	AttenGpKa training set	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
12.31	AttenGpKa training set	2	1	CCC1(CC)C(=O)NC(=[OH+])NC1=[OH+],CCC1(CC)C(=[OH+])NC(=O)NC1=[OH+]	CCC1(CC)C(=O)NC(=[OH+])NC1=O,CCC1(CC)C(=O)NC(=O)NC1=[OH+]	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
6.34	AttenGpKa training set	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
4.21	AttenGpKa training set	1	0	Cc1[nH+]cc(CO)c(C(O)O)c1O,Cc1ncc(C[OH2+])c(C(O)O)c1O	Cc1[nH+]cc(CO)c(C(O)O)c1[O-],Cc1ncc(CO)c(C(O)O)c1O,Cc1[nH+]cc(CO)c(C([O-])O)c1O	mol29556	Cc1ncc(CO)c(C(O)O)c1O
8.68	AttenGpKa training set	0	-1	Cc1[nH+]cc(CO)c(C(O)O)c1[O-],Cc1ncc(CO)c(C(O)O)c1O,Cc1[nH+]cc(CO)c(C([O-])O)c1O	Cc1ncc(C[O-])c(C(O)O)c1O,Cc1[nH+]cc(CO)c(C([O-])O)c1[O-],Cc1[nH+]cc(CO)c(C([O-])[O-])c1O,Cc1ncc(CO)c(C(O)O)c1[O-],Cc1ncc(CO)c(C([O-])O)c1O	mol29556	Cc1ncc(CO)c(C(O)O)c1O
4.14	AttenGpKa training set	1	0	CC1=CC(C)(C)[NH2+]c2cc(C)ccc21	CC1=CC(C)(C)Nc2cc(C)ccc21	mol29557	CC1=CC(C)(C)Nc2cc(C)ccc21
4.66	AttenGpKa training set	1	0	CC1=N/C(=C/c2ccc[nH+]c2)C(=O)O1,CC1=N/C(=C/c2cccnc2)C(=[OH+])O1,CC1=[NH+]/C(=C/c2cccnc2)C(=O)O1	CC1=N/C(=C/c2cccnc2)C(=O)O1	mol29558	CC1=N/C(=C/c2cccnc2)C(=O)O1
9.29	AttenGpKa training set	1	0	CCCOC(=O)NCCC[NH+](C)C	CCCOC(=O)NCCCN(C)C	mol94	CCCOC(=O)NCCCN(C)C
7.31	AttenGpKa training set	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
4.68	AttenGpKa training set	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
7.92	AttenGpKa training set	1	0	""	""	mol29559	O=c1cccc2n1C[C@@H]1CNC[C@@H]2C1
6.0	AttenGpKa training set	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
2.32	AttenGpKa training set	0	-1	O=C([O-])c1[nH+]c(Cl)ccc1Cl,O=C(O)c1nc(Cl)ccc1Cl	O=C([O-])c1nc(Cl)ccc1Cl	mol6	O=C(O)c1nc(Cl)ccc1Cl
5.43	AttenGpKa training set	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
7.77	AttenGpKa training set	1	0	Cn1cnc2c(NC(N)=[NH2+])ncnc21,Cn1c[nH+]c2c(NC(=N)N)ncnc21,Cn1cnc2c(NC(=N)N)[nH+]cnc21,Cn1cnc2c(NC(=N)N)nc[nH+]c21	Cn1cnc2c(NC(=N)N)ncnc21	mol29560	Cn1cnc2c(NC(=N)N)ncnc21
4.55	AttenGpKa training set	1	0	CC[NH+](CC)c1ncnc2nc[nH]c12,CCN(CC)c1ncnc2[nH+]c[nH]c12,CCN(CC)c1[nH+]cnc2nc[nH]c12,CCN(CC)c1nc[nH+]c2nc[nH]c12	CCN(CC)c1ncnc2nc[nH]c12	mol29562	CCN(CC)c1ncnc2nc[nH]c12
4.62	AttenGpKa training set	1	0	CC(=O)CC(C)(C)[NH2+]c1ccccc1,CC(=[OH+])CC(C)(C)Nc1ccccc1	CC(=O)CC(C)(C)Nc1ccccc1	mol29563	CC(=O)CC(C)(C)Nc1ccccc1
7.6	AttenGpKa training set	1	0	C[C@H]1[C@H](c2ccccc2)OCC[NH+]1C	C[C@H]1[C@H](c2ccccc2)OCCN1C	mol29564	C[C@H]1[C@H](c2ccccc2)OCCN1C
7.26	AttenGpKa training set	-1	-2	O=c1cc(S(=O)(=O)O)[nH]c(=O)[n-]1,O=c1cc(S(=O)(=O)[O-])[nH]c(=O)[nH]1,O=c1cc(S(=O)(=O)O)[n-]c(=O)[nH]1	O=c1cc(S(=O)(=O)O)[n-]c(=O)[n-]1,O=c1cc(S(=O)(=O)[O-])[nH]c(=O)[n-]1,O=c1cc(S(=O)(=O)[O-])[n-]c(=O)[nH]1	mol9266	O=c1cc(S(=O)(=O)O)[nH]c(=O)[nH]1
7.37	AttenGpKa training set	0	-1	COc1cc2ccc(=O)oc2cc1O	COc1cc2ccc(=O)oc2cc1[O-]	mol13347	COc1cc2ccc(=O)oc2cc1O
11.1	AttenGpKa training set	0	-1	CN1C(=O)c2ccccc2N(C)[C@@H]1O,CN1C(=O)c2ccccc2[NH+](C)[C@@H]1[O-]	CN1C(=O)c2ccccc2N(C)[C@@H]1[O-]	mol29565	CN1C(=O)c2ccccc2N(C)C1O
8.83	AttenGpKa training set	1	0	COc1cc2c(cc1O)[C@H](C)[NH2+]CC2	COc1cc2c(cc1O)[C@H](C)NCC2,COc1cc2c(cc1[O-])[C@H](C)[NH2+]CC2	mol29566	COc1cc2c(cc1O)C(C)NCC2
2.27	AttenGpKa training set	1	0	CSc1nc(C)c2c(n1)[nH+]cn2C,CSc1nc(C)c2c(ncn2C)[nH+]1,CSc1nc2ncn(C)c2c(C)[nH+]1	CSc1nc(C)c2c(ncn2C)n1	mol8293	CSc1nc(C)c2c(ncn2C)n1
2.65	AttenGpKa training set	1	0	CSc1nc2c(ncn2C)c(C)[nH+]1,CSc1nc(C)c2ncn(C)c2[nH+]1,CSc1nc(C)c2[nH+]cn(C)c2n1	CSc1nc(C)c2ncn(C)c2n1	mol8295	CSc1nc(C)c2ncn(C)c2n1
2.05	AttenGpKa training set	1	0	CSc1nc(C)[nH+]c2c1ncn2C,CSc1[nH+]c(C)nc2c1ncn2C,CSc1nc(C)nc2c1[nH+]cn2C	CSc1nc(C)nc2c1ncn2C	mol8291	CSc1nc(C)nc2c1ncn2C
3.83	AttenGpKa training set	1	0	CSc1[nH+]c2cnc(C)nc2n1C,CSc1nc2cnc(C)[nH+]c2n1C,CSc1nc2c[nH+]c(C)nc2n1C	CSc1nc2cnc(C)nc2n1C	mol8292	CSc1nc2cnc(C)nc2n1C
0.61	AttenGpKa training set	1	0	Cn1c(=O)c2c([nH+]cn2C)n(C)c1=O	Cn1c(=O)c2c(ncn2C)n(C)c1=O	mol5163	Cn1c(=O)c2c(ncn2C)n(C)c1=O
9.3	AttenGpKa training set	1	0	N=C(N)NC(=[OH+])c1ncc(N)nc1N,N=C(N)NC(=O)c1ncc(N)[nH+]c1N,N=C(N)NC(=O)c1ncc(N)nc1[NH3+],N=C(N)NC(=O)c1ncc([NH3+])nc1N,NC(=[NH2+])NC(=O)c1ncc(N)nc1N,N=C(N)NC(=O)c1[nH+]cc(N)nc1N	N=C(N)NC(=O)c1ncc(N)nc1N	mol29568	N=C(N)NC(=O)c1ncc(N)nc1N
11.67	AttenGpKa training set	-1	-2	O=C[C@H]([O-])[C@@H](O)[C@H](O)[C@H](S)CO,O=C[C@H](O)[C@@H](O)[C@H]([O-])[C@H](S)CO,O=C[C-](O)[C@@H](O)[C@H](O)[C@H](S)CO,O=C[C@H](O)[C@@H]([O-])[C@H](O)[C@H](S)CO,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H]([S-])CO,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](S)C[O-]	O=C[C-](O)[C@@H](O)[C@H]([O-])[C@H](S)CO,O=C[C-](O)[C@@H](O)[C@H](O)[C@H]([S-])CO,O=C[C@H](O)[C@@H]([O-])[C@H](O)[C@H](S)C[O-],O=C[C-]([O-])[C@@H](O)[C@H](O)[C@H](S)CO,O=C[C@H]([O-])[C@@H](O)[C@H]([O-])[C@H](S)CO,O=C[C@H]([O-])[C@@H](O)[C@H](O)[C@H](S)C[O-],O=C[C@H](O)[C@@H](O)[C@H]([O-])[C@H](S)C[O-],O=C[C@H](O)[C@@H]([O-])[C@H](O)[C@H]([S-])CO,O=C[C@H](O)[C@@H]([O-])[C@H]([O-])[C@H](S)CO,O=C[C-](O)[C@@H](O)[C@H](O)[C@H](S)C[O-],O=C[C@H]([O-])[C@@H](O)[C@H](O)[C@H]([S-])CO,O=C[C@H]([O-])[C@@H]([O-])[C@H](O)[C@H](S)CO,O=C[C-](O)[C@@H]([O-])[C@H](O)[C@H](S)CO,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H]([S-])C[O-],O=C[C@H](O)[C@@H](O)[C@H]([O-])[C@H]([S-])CO	mol29569	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](S)CO
8.09	AttenGpKa training set	0	-1	c1ccc(-c2nc3ncncc3[nH]2)cc1	c1ccc(-c2nc3ncncc3[n-]2)cc1	mol4908	c1ccc(-c2nc3ncncc3[nH]2)cc1
2.68	AttenGpKa training set	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
0.42	AttenGpKa training set	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
4.87	AttenGpKa training set	0	-1	CS(=O)(=O)c1nc2ncncc2[nH]1	CS(=O)(=O)c1nc2ncncc2[n-]1	mol8326	CS(=O)(=O)c1nc2ncncc2[nH]1
8.18	AttenGpKa training set	0	-1	CCOC(=O)c1cc(=O)[nH]c(=O)n1C	CCOC(=O)c1cc(=O)[n-]c(=O)n1C	mol29570	CCOC(=O)c1cc(=O)[nH]c(=O)n1C
8.31	AttenGpKa training set	0	-1	CCC1(CC)C(=O)NC(=O)N(C)C1=O	CCC1(CC)C(=O)[N-]C(=O)N(C)C1=O	mol11092	CCC1(CC)C(=O)NC(=O)N(C)C1=O
8.01	AttenGpKa training set	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
11.9	AttenGpKa training set	1	0	NC(N)=NCC[NH+]1CCCCCCC1,NC(N)=[NH+]CCN1CCCCCCC1	NC(N)=NCCN1CCCCCCC1	mol2588	NC(N)=NCCN1CCCCCCC1
6.1	AttenGpKa training set	0	-1	CCN1C(=O)[C@H](C)C(=O)N=C1SC	CCn1c(SC)nc(=O)[c-](C)c1=O	mol29571	CCN1C(=O)C(C)C(=O)N=C1SC
10.645	AttenGpKa training set	1	0	c1ccc2c(c1)CCC[C@@H]2C1=[NH+]CCN1	c1ccc2c(c1)CCC[C@@H]2C1=NCCN1	mol29572	c1ccc2c(c1)CCCC2C1=NCCN1
4.64	AttenGpKa training set	1	0	c1ccc2[nH+]c(-c3cscn3)[nH]c2c1,c1ccc2[nH]c(-c3csc[nH+]3)nc2c1	c1ccc2[nH]c(-c3cscn3)nc2c1	mol29573	c1ccc2[nH]c(-c3cscn3)nc2c1
1.87	AttenGpKa training set	1	0	c1ccc2[nH+]c(-c3cscn3)[nH]c2c1,c1ccc2[nH]c(-c3csc[nH+]3)nc2c1	c1ccc2[nH]c(-c3cscn3)nc2c1	mol29573	c1ccc2[nH]c(-c3cscn3)nc2c1
8.87	AttenGpKa training set	1	0	CCCCCCCCOCC[NH+](C)C	CCCCCCCCOCCN(C)C	mol13336	CCCCCCCCOCCN(C)C
2.59	AttenGpKa training set	1	0	Nc1ncc2[nH]c(C(F)(F)F)nc2[nH+]1,Nc1ncc2[nH]c(C(F)(F)F)[nH+]c2n1,Nc1nc2nc(C(F)(F)F)[nH]c2c[nH+]1,[NH3+]c1ncc2[nH]c(C(F)(F)F)nc2n1	Nc1ncc2[nH]c(C(F)(F)F)nc2n1	mol8267	Nc1ncc2[nH]c(C(F)(F)F)nc2n1
6.14	AttenGpKa training set	0	-1	Nc1ncc2[nH]c(C(F)(F)F)nc2n1	Nc1ncc2[n-]c(C(F)(F)F)nc2n1	mol8267	Nc1ncc2[nH]c(C(F)(F)F)nc2n1
2.44	AttenGpKa training set	1	0	[NH3+]c1ccccc1-c1ccc(C(=O)O)o1,Nc1ccccc1-c1ccc(C(O)=[OH+])o1	Nc1ccccc1-c1ccc(C(=O)O)o1,[NH3+]c1ccccc1-c1ccc(C(=O)[O-])o1	mol29574	Nc1ccccc1-c1ccc(C(=O)O)o1
3.93	AttenGpKa training set	0	-1	Nc1ccccc1-c1ccc(C(=O)O)o1,[NH3+]c1ccccc1-c1ccc(C(=O)[O-])o1	[NH-]c1ccccc1-c1ccc(C(=O)O)o1,Nc1ccccc1-c1ccc(C(=O)[O-])o1	mol29574	Nc1ccccc1-c1ccc(C(=O)O)o1
4.32	AttenGpKa training set	1	0	C=C(C)CCc1nc2nc[nH]c2c(N)[nH+]1,C=C(C)CCc1nc([NH3+])c2[nH]cnc2n1,C=C(C)CCc1nc(N)c2[nH]cnc2[nH+]1,C=C(C)CCc1nc(N)c2[nH]c[nH+]c2n1	C=C(C)CCc1nc(N)c2[nH]cnc2n1	mol29575	C=C(C)CCc1nc(N)c2[nH]cnc2n1
5.35	AttenGpKa training set	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	AttenGpKa training set	-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
8.5	AttenGpKa training set	0	-1	CC[C@@]1(c2ccccc2)NC(=O)NC1=O	CC[C@@]1(c2ccccc2)[N-]C(=O)NC1=O,CC[C@@]1(c2ccccc2)NC(=O)[N-]C1=O	mol11580	CCC1(c2ccccc2)NC(=O)NC1=O
7.04	AttenGpKa training set	1	0	C[NH+]1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2,CN1C[C@@H]2C[C@H](C1)c1cccc(=[OH+])n1C2	CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	mol29576	CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
11.4	AttenGpKa training set	0	-1	Cc1cc2c(=O)[nH]c(=O)nc-2n(C)c1C	Cc1cc2c(=O)[n-]c(=O)nc-2n(C)c1C	mol29577	Cc1cc2c(=O)[nH]c(=O)nc-2n(C)c1C
5.01	AttenGpKa training set	1	0	COC(=O)Nc1[nH]c2ccc(C)cc2[nH+]1,COC(=[OH+])Nc1nc2cc(C)ccc2[nH]1	COC(=O)Nc1nc2cc(C)ccc2[nH]1	mol29578	COC(=O)Nc1nc2cc(C)ccc2[nH]1
7.86	AttenGpKa training set	-1	-2	Nc1nc(=O)c2nc(C(=O)[O-])cnc2[nH]1,[NH-]c1nc(=O)c2nc(C(=O)O)cnc2[nH]1,Nc1nc(=O)c2nc(C(=O)O)cnc2[n-]1	[NH-]c1nc(=O)c2nc(C(=O)[O-])cnc2[nH]1,Nc1nc(=O)c2nc(C(=O)[O-])cnc2[n-]1,[NH-]c1nc(=O)c2nc(C(=O)O)cnc2[n-]1	mol29580	Nc1nc(=O)c2nc(C(=O)O)cnc2[nH]1
3.06	AttenGpKa training set	0	-1	[NH3+]c1nc(=O)c2nc(C(=O)[O-])cnc2[nH]1,Nc1nc(=O)c2nc(C(=O)[O-])c[nH+]c2[nH]1,Nc1nc(=O)c2nc(C(=O)O)cnc2[nH]1,Nc1nc(=O)c2[nH+]c(C(=O)[O-])cnc2[nH]1,Nc1[nH]c2ncc(C(=O)[O-])nc2c(=O)[nH+]1	Nc1nc(=O)c2nc(C(=O)[O-])cnc2[nH]1,[NH-]c1nc(=O)c2nc(C(=O)O)cnc2[nH]1,Nc1nc(=O)c2nc(C(=O)O)cnc2[n-]1	mol29580	Nc1nc(=O)c2nc(C(=O)O)cnc2[nH]1
1.6	AttenGpKa training set	1	0	Nc1nc(=O)c2[nH+]c(C(=O)[O-])c[nH+]c2[nH]1,[NH3+]c1nc(=O)c2[nH+]c(C(=O)[O-])cnc2[nH]1,[NH3+]c1nc(=O)c2nc(C(=O)O)cnc2[nH]1,Nc1[nH]c2ncc(C(=O)O)nc2c(=O)[nH+]1,Nc1nc(=O)c2[nH+]c(C(=O)O)cnc2[nH]1,Nc1nc(=O)c2nc(C(O)=[OH+])cnc2[nH]1,Nc1nc(=O)c2nc(C(=O)O)c[nH+]c2[nH]1,[NH3+]c1[nH]c2ncc(C(=O)[O-])nc2c(=O)[nH+]1,[NH3+]c1nc(=O)c2nc(C(=O)[O-])c[nH+]c2[nH]1,Nc1nc(=[OH+])c2nc(C(=O)O)cnc2[nH]1,Nc1[nH]c2ncc(C(=O)[O-])[nH+]c2c(=O)[nH+]1,Nc1[nH]c2[nH+]cc(C(=O)[O-])nc2c(=O)[nH+]1	[NH3+]c1nc(=O)c2nc(C(=O)[O-])cnc2[nH]1,Nc1nc(=O)c2nc(C(=O)[O-])c[nH+]c2[nH]1,Nc1nc(=O)c2nc(C(=O)O)cnc2[nH]1,Nc1nc(=O)c2[nH+]c(C(=O)[O-])cnc2[nH]1,Nc1[nH]c2ncc(C(=O)[O-])nc2c(=O)[nH+]1	mol29580	Nc1nc(=O)c2nc(C(=O)O)cnc2[nH]1
12.3	AttenGpKa training set	0	-1	N=C(N)NC[C@H]1COc2ccccc2O1	N=C([NH-])NC[C@H]1COc2ccccc2O1,[N-]=C(N)NC[C@H]1COc2ccccc2O1,N=C(N)[N-]C[C@H]1COc2ccccc2O1	mol29581	N=C(N)NCC1COc2ccccc2O1
9.11	AttenGpKa training set	1	0	COc1cc2c(cc1OC)[C@H](C)[NH2+]CC2	COc1cc2c(cc1OC)[C@H](C)NCC2	mol29582	COc1cc2c(cc1OC)C(C)NCC2
7.79	AttenGpKa training set	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
3.02	AttenGpKa training set	1	0	CNc1nc(SC)nc2c1[nH+]cn2C,CNc1nc(SC)[nH+]c2c1ncn2C,C[NH2+]c1nc(SC)nc2c1ncn2C,CNc1[nH+]c(SC)nc2c1ncn2C	CNc1nc(SC)nc2c1ncn2C	mol8322	CNc1nc(SC)nc2c1ncn2C
1.67	AttenGpKa training set	1	0	Cn1c(=O)c2c([nH+]c(N)n2C)n(C)c1=O,Cn1c(=O)c2c(nc(N)n2C)n(C)c1=[OH+],Cn1c(=O)c2c(nc([NH3+])n2C)n(C)c1=O,Cn1c(=[OH+])c2c(nc(N)n2C)n(C)c1=O	Cn1c(=O)c2c(nc(N)n2C)n(C)c1=O	mol29583	Cn1c(=O)c2c(nc(N)n2C)n(C)c1=O
4.5	AttenGpKa training set	1	0	Nc1cc([NH+]2CCCCC2)nc(N)[n+]1[O-],Nc1cc(N2CCCCC2)nc(N)[n+]1O,Nc1cc(N2CCCCC2)[nH+]c(N)[n+]1[O-],Nc1cc(N2CCCCC2)nc([NH3+])[n+]1[O-],Nc1nc(N2CCCCC2)cc([NH3+])[n+]1[O-]	Nc1cc(N2CCCCC2)nc(N)[n+]1[O-],[NH-]c1cc(N2CCCCC2)nc(N)[n+]1O,[NH-]c1nc(N2CCCCC2)cc(N)[n+]1O	mol29584	Nc1cc(N2CCCCC2)nc(N)[n+]1O
10.965	AttenGpKa training set	0	-1	CCCCc1c(C)nc(NCC)nc1O,CCCCc1c([O-])nc(NCC)[nH+]c1C,CCCCc1c(C)nc([NH2+]CC)nc1[O-]	CCCCc1c(C)nc(NCC)nc1[O-]	mol14348	CCCCc1c(C)nc(NCC)nc1O
4.945	AttenGpKa training set	1	0	CCCCc1c(C)nc(NCC)[nH+]c1O,CCCCc1c(O)nc(NCC)[nH+]c1C,CCCCc1c([O-])nc([NH2+]CC)[nH+]c1C,CCCCc1c(C)nc([NH2+]CC)nc1O	CCCCc1c(C)nc(NCC)nc1O,CCCCc1c([O-])nc(NCC)[nH+]c1C,CCCCc1c(C)nc([NH2+]CC)nc1[O-]	mol14348	CCCCc1c(C)nc(NCC)nc1O
7.54	AttenGpKa training set	0	-1	C=CCC1(C(C)C)C(=O)NC(=O)NC1=O	C=CCC1(C(C)C)C(=O)[N-]C(=O)NC1=O	mol11398	C=CCC1(C(C)C)C(=O)NC(=O)NC1=O
8.46	AttenGpKa training set	0	-1	CCCNC(=O)Cn1cccc(O)c1=O	CCCNC(=O)Cn1cccc([O-])c1=O	mol16223	CCCNC(=O)Cn1cccc(O)c1=O
2.25	AttenGpKa training set	1	0	C[C@]([NH3+])(Cc1ccc(O)c(O)c1)C(=O)O	C[C@]([NH3+])(Cc1ccc([O-])c(O)c1)C(=O)O,C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O,C[C@]([NH3+])(Cc1ccc(O)c([O-])c1)C(=O)O,C[C@]([NH3+])(Cc1ccc(O)c(O)c1)C(=O)[O-]	mol3	CC(N)(Cc1ccc(O)c(O)c1)C(=O)O
9.0	AttenGpKa training set	0	-1	C[C@]([NH3+])(Cc1ccc([O-])c(O)c1)C(=O)O,C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O,C[C@]([NH3+])(Cc1ccc(O)c([O-])c1)C(=O)O,C[C@]([NH3+])(Cc1ccc(O)c(O)c1)C(=O)[O-]	C[C@]([NH3+])(Cc1ccc([O-])c([O-])c1)C(=O)O,C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)[O-],C[C@](N)(Cc1ccc([O-])c(O)c1)C(=O)O,C[C@]([NH3+])(Cc1ccc([O-])c(O)c1)C(=O)[O-],C[C@](N)(Cc1ccc(O)c([O-])c1)C(=O)O,C[C@]([NH3+])(Cc1ccc(O)c([O-])c1)C(=O)[O-]	mol3	CC(N)(Cc1ccc(O)c(O)c1)C(=O)O
10.35	AttenGpKa training set	-1	-2	C[C@]([NH3+])(Cc1ccc([O-])c([O-])c1)C(=O)O,C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)[O-],C[C@](N)(Cc1ccc([O-])c(O)c1)C(=O)O,C[C@]([NH3+])(Cc1ccc([O-])c(O)c1)C(=O)[O-],C[C@](N)(Cc1ccc(O)c([O-])c1)C(=O)O,C[C@]([NH3+])(Cc1ccc(O)c([O-])c1)C(=O)[O-]	C[C@](N)(Cc1ccc(O)c([O-])c1)C(=O)[O-],C[C@](N)(Cc1ccc([O-])c([O-])c1)C(=O)O,C[C@](N)(Cc1ccc([O-])c(O)c1)C(=O)[O-],C[C@]([NH3+])(Cc1ccc([O-])c([O-])c1)C(=O)[O-]	mol3	CC(N)(Cc1ccc(O)c(O)c1)C(=O)O
12.6	AttenGpKa training set	-2	-3	C[C@](N)(Cc1ccc(O)c([O-])c1)C(=O)[O-],C[C@](N)(Cc1ccc([O-])c([O-])c1)C(=O)O,C[C@](N)(Cc1ccc([O-])c(O)c1)C(=O)[O-],C[C@]([NH3+])(Cc1ccc([O-])c([O-])c1)C(=O)[O-]	C[C@](N)(Cc1ccc([O-])c([O-])c1)C(=O)[O-]	mol3	CC(N)(Cc1ccc(O)c(O)c1)C(=O)O
3.98	AttenGpKa training set	1	0	Nc1nc2nc(-c3ccccc3)[nH]c2c[nH+]1,Nc1ncc2[nH]c(-c3ccccc3)nc2[nH+]1,Nc1ncc2[nH]c(-c3ccccc3)[nH+]c2n1,[NH3+]c1ncc2[nH]c(-c3ccccc3)nc2n1	Nc1ncc2[nH]c(-c3ccccc3)nc2n1	mol4855	Nc1ncc2[nH]c(-c3ccccc3)nc2n1
9.2	AttenGpKa training set	0	-1	Nc1ncc2[nH]c(-c3ccccc3)nc2n1	Nc1ncc2[n-]c(-c3ccccc3)nc2n1	mol4855	Nc1ncc2[nH]c(-c3ccccc3)nc2n1
3.63	AttenGpKa training set	2	1	NC1=[NH+]c2c(ncn2COCC[OH2+])CN1,NC1=[NH+]c2c([nH+]cn2COCCO)CN1,NC1=Nc2c([nH+]cn2COCC[OH2+])CN1	NC1=Nc2c(ncn2COCC[OH2+])CN1,NC1=[NH+]c2c(ncn2COCCO)CN1,NC1=Nc2c([nH+]cn2COCCO)CN1	mol29585	NC1=Nc2c(ncn2COCCO)CN1
8.57	AttenGpKa training set	1	0	CC(C)[NH2+]C[C@@H](O)c1ccc(O)c(O)c1	CC(C)[NH2+]C[C@@H](O)c1ccc([O-])c(O)c1,CC(C)[NH2+]C[C@@H](O)c1ccc(O)c([O-])c1,CC(C)NC[C@@H](O)c1ccc(O)c(O)c1	mol17457	CC(C)NCC(O)c1ccc(O)c(O)c1
8.8	AttenGpKa training set	1	0	CC(C)[NH2+]C[C@H](O)c1cc(O)cc(O)c1	CC(C)NC[C@H](O)c1cc(O)cc(O)c1,CC(C)[NH2+]C[C@H](O)c1cc([O-])cc(O)c1	mol6182	CC(C)NCC(O)c1cc(O)cc(O)c1
11.8	AttenGpKa training set	-1	-2	CC(C)NC[C@H](O)c1cc([O-])cc(O)c1,CC(C)[NH2+]C[C@H](O)c1cc([O-])cc([O-])c1	CC(C)NC[C@H](O)c1cc([O-])cc([O-])c1	mol6182	CC(C)NCC(O)c1cc(O)cc(O)c1
2.19	AttenGpKa training set	1	0	CSc1ncc2[nH]c(SC)[nH+]c2n1,CSc1nc2[nH+]c(SC)ncc2[nH]1,CSc1nc2nc(SC)[nH+]cc2[nH]1	CSc1ncc2[nH]c(SC)nc2n1	mol8271	CSc1ncc2[nH]c(SC)nc2n1
7.73	AttenGpKa training set	0	-1	CSc1ncc2[nH]c(SC)nc2n1	CSc1ncc2[n-]c(SC)nc2n1	mol8271	CSc1ncc2[nH]c(SC)nc2n1
7.85	AttenGpKa training set	0	-1	CCOC(=O)c1c(C)[nH]c(/C=N/O)c1O,CCOC(=O)c1c(C)[nH]c(/C=[NH+]/O)c1[O-]	CCOC(=O)c1c(C)[nH]c(/C=N/[O-])c1O,CCOC(=O)c1c(C)[n-]c(/C=N/O)c1O,CCOC(=O)c1c(C)[nH]c(/C=N/O)c1[O-]	mol29586	CCOC(=O)c1c(C)[nH]c(/C=N/O)c1O
9.74	AttenGpKa training set	-1	-2	CCOC(=O)c1c(C)[nH]c(/C=N/[O-])c1O,CCOC(=O)c1c(C)[n-]c(/C=N/O)c1O,CCOC(=O)c1c(C)[nH]c(/C=N/O)c1[O-]	CCOC(=O)c1c(C)[nH]c(/C=N/[O-])c1[O-],CCOC(=O)c1c(C)[n-]c(/C=N/O)c1[O-],CCOC(=O)c1c(C)[n-]c(/C=N/[O-])c1O	mol29586	CCOC(=O)c1c(C)[nH]c(/C=N/O)c1O
7.9	AttenGpKa training set	0	-1	CC[C@H](C)C1(CC)C(=O)NC(=O)NC1=O	CC[C@H](C)C1(CC)C(=O)[N-]C(=O)NC1=O	mol18557	CCC(C)C1(CC)C(=O)NC(=O)NC1=O
7.98	AttenGpKa training set	0	-1	CCCCC1(CC)C(=O)NC(=O)NC1=O	CCCCC1(CC)C(=O)[N-]C(=O)NC1=O	mol11418	CCCCC1(CC)C(=O)NC(=O)NC1=O
4.22	AttenGpKa training set	2	1	[NH3+]CC[C@H](c1ccccc1)c1cccc[nH+]1	[NH3+]CC[C@H](c1ccccc1)c1ccccn1,NCC[C@H](c1ccccc1)c1cccc[nH+]1	mol29587	NCCC(c1ccccc1)c1ccccn1
9.88	AttenGpKa training set	1	0	[NH3+]CC[C@H](c1ccccc1)c1ccccn1,NCC[C@H](c1ccccc1)c1cccc[nH+]1	NCC[C@H](c1ccccc1)c1ccccn1	mol29587	NCCC(c1ccccc1)c1ccccn1
2.08	AttenGpKa training set	1	0	CS(=O)(=O)c1nc2nc([NH3+])ncc2[nH]1,CS(=O)(=O)c1nc2[nH+]c(N)ncc2[nH]1,CS(=O)(=O)c1nc2nc(N)[nH+]cc2[nH]1,CS(=O)(=O)c1[nH]c2cnc(N)nc2[nH+]1	CS(=O)(=O)c1nc2nc(N)ncc2[nH]1	mol8263	CS(=O)(=O)c1nc2nc(N)ncc2[nH]1
5.61	AttenGpKa training set	0	-1	CS(=O)(=O)c1nc2nc(N)ncc2[nH]1	CS(=O)(=O)c1nc2nc(N)ncc2[n-]1	mol8263	CS(=O)(=O)c1nc2nc(N)ncc2[nH]1
6.4	AttenGpKa training set	0	-1	O=c1ccc2nc3ccc(O)cc3oc-2c1,O=c1ccc2[nH+]c3ccc([O-])cc3oc-2c1	O=c1ccc2nc3ccc([O-])cc3oc-2c1	mol3030	O=c1ccc2nc3ccc(O)cc3oc-2c1
9.0	AttenGpKa training set	1	0	N=C(N)NC(=O)c1nc(F)c([NH3+])nc1N,N=C(N)NC(=O)c1[nH+]c(F)c(N)nc1N,N=C(N)NC(=O)c1nc(F)c(N)nc1[NH3+],NC(=[NH2+])NC(=O)c1nc(F)c(N)nc1N,N=C(N)NC(=O)c1nc(F)c(N)[nH+]c1N,N=C(N)NC(=[OH+])c1nc(F)c(N)nc1N	N=C(N)NC(=O)c1nc(F)c(N)nc1N	mol29590	N=C(N)NC(=O)c1nc(F)c(N)nc1N
5.25	AttenGpKa training set	1	0	Nc1ccc(/N=[NH+]/c2ccccc2)c(N)n1,Nc1ccc(/N=N/c2ccccc2)c(N)[nH+]1,Nc1nc([NH3+])ccc1/N=N/c1ccccc1,Nc1ccc(/N=N/c2ccccc2)c([NH3+])n1	Nc1ccc(/N=N/c2ccccc2)c(N)n1	mol29591	Nc1ccc(/N=N/c2ccccc2)c(N)n1
5.2	AttenGpKa training set	0	-1	Cn1c(=O)c2[nH]c(Cl)nc2n(C)c1=O	Cn1c(=O)c2[n-]c(Cl)nc2n(C)c1=O	mol29592	Cn1c(=O)c2[nH]c(Cl)nc2n(C)c1=O
8.2	AttenGpKa training set	0	-1	Cn1c(=O)c2[nH]c(Cl)nc2n(C)c1=O	Cn1c(=O)c2[n-]c(Cl)nc2n(C)c1=O	mol29592	Cn1c(=O)c2[nH]c(Cl)nc2n(C)c1=O
7.1	AttenGpKa training set	1	0	N=C(N)NC(=[OH+])c1nc(Cl)cnc1N,N=C(N)NC(=O)c1[nH+]c(Cl)cnc1N,NC(=[NH2+])NC(=O)c1nc(Cl)cnc1N,N=C(N)NC(=O)c1nc(Cl)c[nH+]c1N,N=C(N)NC(=O)c1nc(Cl)cnc1[NH3+]	N=C(N)NC(=O)c1nc(Cl)cnc1N	mol29593	N=C(N)NC(=O)c1nc(Cl)cnc1N
5.85	AttenGpKa training set	1	0	O[C@H](C[NH2+]c1ccccn1)c1ccccc1,[OH2+][C@H](CNc1ccccn1)c1ccccc1,O[C@H](CNc1cccc[nH+]1)c1ccccc1	O[C@H](CNc1ccccn1)c1ccccc1	mol29594	OC(CNc1ccccn1)c1ccccc1
9.62	AttenGpKa training set	0	-1	NC(=O)N/N=C1\C=Cc2ccccc2C1=O	NC(=O)[N-]/N=C1\C=Cc2ccccc2C1=O,[NH-]C(=O)N/N=C1\C=Cc2ccccc2C1=O	mol29595	NC(=O)N/N=C1\C=Cc2ccccc2C1=O
2.3	AttenGpKa training set	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	AttenGpKa training set	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
10.5	AttenGpKa training set	0	-1	CC[C@]1(c2ccccc2)CCC(=O)NC1=O	CC[C@]1(c2ccccc2)CCC(=O)[N-]C1=O	mol29598	CCC1(c2ccccc2)CCC(=O)NC1=O
10.06	AttenGpKa training set	1	0	CCCNCCc1cccc2c1CC(=[OH+])N2,CCC[NH2+]CCc1cccc2c1CC(=O)N2	CCCNCCc1cccc2c1CC(=O)N2	mol29599	CCCNCCc1cccc2c1CC(=O)N2
10.1	AttenGpKa training set	-1	-2	Nc1nonc1/C(=N/[O-])Nc1ccccc1,[NH-]c1nonc1/C(=N/O)Nc1ccccc1,Nc1nonc1/C(=N/O)[N-]c1ccccc1	[NH-]c1nonc1/C(=N/O)[N-]c1ccccc1,Nc1nonc1/C(=N/[O-])[N-]c1ccccc1,[NH-]c1nonc1/C(=N/[O-])Nc1ccccc1	mol29600	Nc1nonc1/C(=N/O)Nc1ccccc1
7.43	AttenGpKa training set	0	-1	C[C@@]1(Cc2ccccc2)NNC(=O)NC1=O	C[C@@]1(Cc2ccccc2)N[N-]C(=O)NC1=O,C[C@@]1(Cc2ccccc2)NNC(=O)[N-]C1=O	mol29601	CC1(Cc2ccccc2)NNC(=O)NC1=O
9.16	AttenGpKa training set	1	0	CC(C)n1cnc2c[nH+]c(NC(=N)N)nc21,CC(C)n1cnc2cnc(NC(=N)N)[nH+]c21,CC(C)n1c[nH+]c2cnc(NC(=N)N)nc21,CC(C)n1cnc2cnc(NC(N)=[NH2+])nc21	CC(C)n1cnc2cnc(NC(=N)N)nc21	mol29602	CC(C)n1cnc2cnc(NC(=N)N)nc21
5.01	AttenGpKa training set	1	0	CCCC[NH2+]c1nc(C)nc2c1ncn2C,CCCCNc1[nH+]c(C)nc2c1ncn2C,CCCCNc1nc(C)nc2c1[nH+]cn2C,CCCCNc1nc(C)[nH+]c2c1ncn2C	CCCCNc1nc(C)nc2c1ncn2C	mol8273	CCCCNc1nc(C)nc2c1ncn2C
5.45	AttenGpKa training set	1	0	CCCCNc1[nH+]c2cnc(C)nc2n1C,CCCCNc1nc2c[nH+]c(C)nc2n1C,CCCC[NH2+]c1nc2cnc(C)nc2n1C,CCCCNc1nc2cnc(C)[nH+]c2n1C	CCCCNc1nc2cnc(C)nc2n1C	mol8274	CCCCNc1nc2cnc(C)nc2n1C
4.64	AttenGpKa training set	0	-1	CC[C@@H](C(=O)O)c1ccc(CC(C)C)cc1	CC[C-](C(=O)O)c1ccc(CC(C)C)cc1,CC[C@@H](C(=O)[O-])c1ccc(CC(C)C)cc1	mol29603	CCC(C(=O)O)c1ccc(CC(C)C)cc1
10.3	AttenGpKa training set	0	-1	CCCCCCCCCc1ccccc1O	CCCCCCCCCc1ccccc1[O-]	mol29604	CCCCCCCCCc1ccccc1O
4.135	AttenGpKa training set	0	-1	Cc1cnc2c(C(=O)O)c(Cl)ccc2c1,Cc1c[nH+]c2c(C(=O)[O-])c(Cl)ccc2c1	Cc1cnc2c(C(=O)[O-])c(Cl)ccc2c1	mol30	Cc1cnc2c(C(=O)O)c(Cl)ccc2c1
2.1	AttenGpKa training set	1	0	CC(C)[C@H](/N=C/c1ccccc1O)C(O)=[OH+],CC(C)[C@H](/[NH+]=C/c1ccccc1O)C(=O)O	CC(C)[C@H](/N=C/c1ccccc1O)C(=O)O,CC(C)[C@H](/[NH+]=C/c1ccccc1[O-])C(=O)O,CC(C)[C@H](/[NH+]=C/c1ccccc1O)C(=O)[O-]	mol29605	CC(C)C(/N=C/c1ccccc1O)C(=O)O
8.9	AttenGpKa training set	1	0	CC[NH+](CC)CCOC(=O)c1ccccc1	CCN(CC)CCOC(=O)c1ccccc1	mol1766	CCN(CC)CCOC(=O)c1ccccc1
6.8	AttenGpKa training set	1	0	CN[NH2+]Cc1ccc(C(=O)NC(C)C)cc1,CNNCc1ccc(C(=[OH+])NC(C)C)cc1,C[NH2+]NCc1ccc(C(=O)NC(C)C)cc1	CNNCc1ccc(C(=O)NC(C)C)cc1	mol29606	CNNCc1ccc(C(=O)NC(C)C)cc1
7.385	AttenGpKa training set	0	-1	CC(=O)Nc1nnc(S(N)(=O)=O)s1	CC(=O)Nc1nnc(S([NH-])(=O)=O)s1	mol13869	CC(=O)Nc1nnc(S(N)(=O)=O)s1
9.155	AttenGpKa training set	-1	-2	CC(=O)Nc1nnc(S([NH-])(=O)=O)s1	CC(=O)[N-]c1nnc(S([NH-])(=O)=O)s1	mol13869	CC(=O)Nc1nnc(S(N)(=O)=O)s1
1.6	AttenGpKa training set	1	0	Cn1c[nH+]c2cc([N+](=O)[O-])c([N+](=O)[O-])cc21	Cn1cnc2cc([N+](=O)[O-])c([N+](=O)[O-])cc21	mol21433	Cn1cnc2cc([N+](=O)[O-])c([N+](=O)[O-])cc21
15.0	AttenGpKa training set	-2	-3	CO[C@@H]1O[C@@H](C(=O)[O-])[C@@H](OC)[C@H](O)[C@@H]1[O-],CO[C@@H]1O[C-](C(=O)O)[C@@H](OC)[C@H](O)[C@@H]1[O-],CO[C@@H]1O[C@@H](C(=O)[O-])[C@@H](OC)[C@H]([O-])[C@@H]1O,CO[C@@H]1O[C-](C(=O)O)[C@@H](OC)[C@H]([O-])[C@@H]1O,CO[C@@H]1O[C-](C(=O)[O-])[C@@H](OC)[C@H](O)[C@@H]1O,CO[C@@H]1O[C@@H](C(=O)O)[C@@H](OC)[C@H]([O-])[C@@H]1[O-]	CO[C@@H]1O[C-](C(=O)O)[C@@H](OC)[C@H]([O-])[C@@H]1[O-],CO[C@@H]1O[C-](C(=O)[O-])[C@@H](OC)[C@H]([O-])[C@@H]1O,CO[C@@H]1O[C@@H](C(=O)[O-])[C@@H](OC)[C@H]([O-])[C@@H]1[O-],CO[C@@H]1O[C-](C(=O)[O-])[C@@H](OC)[C@H](O)[C@@H]1[O-]	mol29607	CO[C@@H]1OC(C(=O)O)[C@@H](OC)[C@H](O)C1O
13.3	AttenGpKa training set	-1	-2	CO[C@@H]1O[C@@H](C(=O)[O-])[C@@H](OC)[C@H](O)[C@@H]1O,CO[C@@H]1O[C@@H](C(=O)O)[C@@H](OC)[C@H](O)[C@@H]1[O-],CO[C@@H]1O[C@@H](C(=O)O)[C@@H](OC)[C@H]([O-])[C@@H]1O,CO[C@@H]1O[C-](C(=O)O)[C@@H](OC)[C@H](O)[C@@H]1O	CO[C@@H]1O[C@@H](C(=O)[O-])[C@@H](OC)[C@H](O)[C@@H]1[O-],CO[C@@H]1O[C-](C(=O)O)[C@@H](OC)[C@H](O)[C@@H]1[O-],CO[C@@H]1O[C@@H](C(=O)[O-])[C@@H](OC)[C@H]([O-])[C@@H]1O,CO[C@@H]1O[C-](C(=O)O)[C@@H](OC)[C@H]([O-])[C@@H]1O,CO[C@@H]1O[C-](C(=O)[O-])[C@@H](OC)[C@H](O)[C@@H]1O,CO[C@@H]1O[C@@H](C(=O)O)[C@@H](OC)[C@H]([O-])[C@@H]1[O-]	mol29607	CO[C@@H]1OC(C(=O)O)[C@@H](OC)[C@H](O)C1O
2.95	AttenGpKa training set	0	-1	CO[C@@H]1O[C@@H](C(=O)O)[C@@H](OC)[C@H](O)[C@@H]1O	CO[C@@H]1O[C@@H](C(=O)[O-])[C@@H](OC)[C@H](O)[C@@H]1O,CO[C@@H]1O[C@@H](C(=O)O)[C@@H](OC)[C@H](O)[C@@H]1[O-],CO[C@@H]1O[C@@H](C(=O)O)[C@@H](OC)[C@H]([O-])[C@@H]1O,CO[C@@H]1O[C-](C(=O)O)[C@@H](OC)[C@H](O)[C@@H]1O	mol29607	CO[C@@H]1OC(C(=O)O)[C@@H](OC)[C@H](O)C1O
7.69	AttenGpKa training set	0	-1	O/N=C1/C(c2ccccc2)=Nc2ccccc21,[O-]/N=C1/C(c2ccccc2)=[NH+]c2ccccc21	[O-]/N=C1/C(c2ccccc2)=Nc2ccccc21	mol29608	O/N=C1/C(c2ccccc2)=Nc2ccccc21
2.6	AttenGpKa training set	1	0	CC(C)[C@H](/[NH+]=C/c1cc[nH+]cc1O)C(=O)[O-],CC(C)[C@H](/N=C/c1cc[nH+]cc1O)C(=O)O,CC(C)[C@H](/N=C/c1ccncc1O)C(O)=[OH+],CC(C)[C@H](/[NH+]=C/c1ccncc1O)C(=O)O,CC(C)[C@H](/[NH+]=C/c1cc[nH+]cc1[O-])C(=O)O	CC(C)[C@H](/[NH+]=C/c1ccncc1O)C(=O)[O-],CC(C)[C@H](/N=C/c1ccncc1O)C(=O)O,CC(C)[C@H](/[NH+]=C/c1cc[nH+]cc1[O-])C(=O)[O-],CC(C)[C@H](/N=C/c1cc[nH+]cc1[O-])C(=O)O,CC(C)[C@H](/[NH+]=C/c1ccncc1[O-])C(=O)O,CC(C)[C@H](/N=C/c1cc[nH+]cc1O)C(=O)[O-]	mol29609	CC(C)C(/N=C/c1ccncc1O)C(=O)O
7.9	AttenGpKa training set	0	-1	CC1(C2=CCCCC2)C(=O)NC(=O)NC1=O	CC1(C2=CCCCC2)C(=O)[N-]C(=O)NC1=O	mol11604	CC1(C2=CCCCC2)C(=O)NC(=O)NC1=O
7.8	AttenGpKa training set	0	-1	C=CCC1([C@H](C)CC)C(=O)NC(=O)NC1=O	C=CCC1([C@H](C)CC)C(=O)[N-]C(=O)NC1=O	mol29610	C=CCC1(C(C)CC)C(=O)NC(=O)NC1=O
8.0	AttenGpKa training set	0	-1	CC/C=C(\C)C1(CC)C(=O)NC(=O)NC1=O	CC/C=C(\C)C1(CC)C(=O)[N-]C(=O)NC1=O	mol29611	CC/C=C(\C)C1(CC)C(=O)NC(=O)NC1=O
4.23	AttenGpKa training set	0	-1	CC(C)[C@@H](F)c1ccc([C@H](C)C(=O)O)cc1	C[C-](C(=O)O)c1ccc([C@H](F)C(C)C)cc1,CC(C)[C@@H](F)c1ccc([C@H](C)C(=O)[O-])cc1	mol29612	CC(C(=O)O)c1ccc(C(F)C(C)C)cc1
4.2	AttenGpKa training set	1	0	[NH3+]c1nc([O-])cc[n+]1[C@@H]1O[C@@H](CO)[C@H]2O[C@H]21,Nc1nc(O)cc[n+]1[C@@H]1O[C@@H](CO)[C@H]2O[C@H]21	Nc1nc([O-])cc[n+]1[C@@H]1O[C@@H](CO)[C@H]2O[C@H]21,Nc1nc(O)cc[n+]1[C@@H]1O[C@@H](C[O-])[C@H]2O[C@H]21,Nc1nc(O)cc[n+]1[C-]1O[C@@H](CO)[C@H]2O[C@@H]12,[NH-]c1nc(O)cc[n+]1[C@@H]1O[C@@H](CO)[C@H]2O[C@H]21	mol29613	Nc1nc(O)cc[n+]1C1OC(CO)C2OC21
12.9	AttenGpKa training set	0	-1	Nc1nc(=O)ccn1[C@@H]1O[C@@H](CO)[C@H]2O[C@H]21	[NH-]c1nc(=O)ccn1[C@@H]1O[C@@H](CO)[C@H]2O[C@H]21,Nc1nc(=O)ccn1[C@@H]1O[C@@H](C[O-])[C@H]2O[C@H]21	mol29614	Nc1nc(=O)ccn1C1OC(CO)C2OC21
9.23	AttenGpKa training set	0	-1	Nc1nc(=O)c2ncn(COCCO)c2[nH]1	Nc1nc(=O)c2ncn(COCCO)c2[n-]1	mol2582	Nc1nc(=O)c2ncn(COCCO)c2[nH]1
2.34	AttenGpKa training set	1	0	Nc1nc(=O)c2[nH+]cn(COCCO)c2[nH]1,[NH3+]c1nc(=O)c2ncn(COCCO)c2[nH]1,Nc1[nH]c2c(ncn2COCCO)c(=O)[nH+]1	Nc1nc(=O)c2ncn(COCCO)c2[nH]1	mol2582	Nc1nc(=O)c2ncn(COCCO)c2[nH]1
0.25	AttenGpKa training set	2	1	COc1ccccc1-c1[nH]c2cc[nH+]cc2[nH+]1	COc1ccccc1-c1[nH]c2ccncc2[nH+]1,COc1ccccc1-c1nc2c[nH+]ccc2[nH]1	mol29615	COc1ccccc1-c1nc2cnccc2[nH]1
6.2	AttenGpKa training set	1	0	COc1ccccc1-c1[nH]c2ccncc2[nH+]1,COc1ccccc1-c1nc2c[nH+]ccc2[nH]1	COc1ccccc1-c1nc2cnccc2[nH]1	mol29615	COc1ccccc1-c1nc2cnccc2[nH]1
11.8	AttenGpKa training set	0	-1	COc1ccccc1-c1nc2cnccc2[nH]1	COc1ccccc1-c1nc2cnccc2[n-]1	mol29615	COc1ccccc1-c1nc2cnccc2[nH]1
4.16	AttenGpKa training set	1	0	c1ccc(C[NH2+]c2ncnc3[nH]cnc23)cc1,c1ccc(CNc2[nH+]cnc3[nH]cnc23)cc1,c1ccc(CNc2ncnc3[nH]c[nH+]c23)cc1,c1ccc(CNc2nc[nH+]c3[nH]cnc23)cc1	c1ccc(CNc2ncnc3[nH]cnc23)cc1	mol15293	c1ccc(CNc2ncnc3[nH]cnc23)cc1
9.56	AttenGpKa training set	0	-1	c1ccc(CNc2ncnc3[nH]cnc23)cc1	c1ccc(CNc2ncnc3[n-]cnc23)cc1	mol15293	c1ccc(CNc2ncnc3[nH]cnc23)cc1
8.17	AttenGpKa training set	0	-1	CCC[C@@H](C)C1(CC)C(=O)NC(=O)NC1=O	CCC[C@@H](C)C1(CC)C(=O)[N-]C(=O)NC1=O	mol11625	CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
7.96	AttenGpKa training set	0	-1	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O	CCC1(CCC(C)C)C(=O)[N-]C(=O)NC1=O	mol11624	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
12.42	AttenGpKa training set	-1	-2	CCC1(CCC(C)C)C(=O)[N-]C(=O)NC1=O	CCC1(CCC(C)C)C(=O)[N-]C(=O)[N-]C1=O	mol11624	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
4.02	AttenGpKa training set	2	1	C[NH2+]CC[C@H](c1ccccc1)c1cccc[nH+]1	C[NH2+]CC[C@H](c1ccccc1)c1ccccn1,CNCC[C@H](c1ccccc1)c1cccc[nH+]1	mol29616	CNCCC(c1ccccc1)c1ccccn1
10.1	AttenGpKa training set	1	0	C[NH2+]CC[C@H](c1ccccc1)c1ccccn1,CNCC[C@H](c1ccccc1)c1cccc[nH+]1	CNCC[C@H](c1ccccc1)c1ccccn1	mol29616	CNCCC(c1ccccc1)c1ccccn1
8.85	AttenGpKa training set	1	0	C[NH+]1CCC[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21	CN1CCC[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21	mol5201	CN1CCC[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
9.11	AttenGpKa training set	0	-1	CC(C)(CO)[NH2+]C[C@H](O)CS(=O)(=O)[O-],CC(C)(CO)NC[C@H](O)CS(=O)(=O)O	CC(C)(C[O-])NC[C@H](O)CS(=O)(=O)O,CC(C)(CO)NC[C@H]([O-])CS(=O)(=O)O,CC(C)(CO)NC[C@H](O)CS(=O)(=O)[O-]	mol29617	CC(C)(CO)NCC(O)CS(=O)(=O)O
4.25	AttenGpKa training set	1	0	Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH+]1,Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=[OH+])n1,Nc1ccn([C@H]2C[C@H]([OH2+])[C@@H](CO)O2)c(=O)n1,[NH3+]c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1,Nc1ccn([C@H]2C[C@H](O)[C@@H](C[OH2+])O2)c(=O)n1	Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1	mol29618	Nc1ccn(C2C[C@H](O)[C@@H](CO)O2)c(=O)n1
7.8	AttenGpKa training set	0	-1	CCCCCCC[C@@]1(C)NNC(=O)NC1=O	CCCCCCC[C@@]1(C)NNC(=O)[N-]C1=O,CCCCCCC[C@@]1(C)N[N-]C(=O)NC1=O	mol29619	CCCCCCCC1(C)NNC(=O)NC1=O
9.3	AttenGpKa training set	0	-1	O=c1ccn([C@@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1	O=c1ccn([C@@H]2C[C@H](O)[C@@H](C[O-])O2)c(=O)[nH]1,O=c1ccn([C@@H]2C[C@H]([O-])[C@@H](CO)O2)c(=O)[nH]1,O=c1ccn([C@@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[n-]1	mol29620	O=c1ccn(C2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1
9.26	AttenGpKa training set	0	-1	O=c1ccn([C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]1	O=c1ccn([C@H]2C[C@@H]([O-])[C@@H](CO)O2)c(=O)[nH]1,O=c1ccn([C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[n-]1,O=c1ccn([C@H]2C[C@@H](O)[C@@H](C[O-])O2)c(=O)[nH]1	mol29621	O=c1ccn(C2CC(O)C(CO)O2)c(=O)[nH]1
4.24	AttenGpKa training set	1	0	Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1,Nc1ccn([C@@H]2CS[C@H](C[OH2+])O2)c(=O)n1,Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=[OH+])n1	Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1	mol29622	Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1
7.42	AttenGpKa training set	0	-1	CCCCC[C@]1(C)NNC(=O)NC1=O	CCCCC[C@]1(C)N[N-]C(=O)NC1=O,CCCCC[C@]1(C)NNC(=O)[N-]C1=O	mol29623	CCCCCC1(C)NNC(=O)NC1=O
5.45	AttenGpKa training set	1	0	NC(=[NH2+])NC(=O)c1nc(Cl)c(O)nc1N,NC(=[NH2+])NC(=O)c1nc(Cl)c([O-])nc1[NH3+],N=C(N)NC(=O)c1[nH+]c(Cl)c([O-])nc1[NH3+],N=C(N)NC(=O)c1nc(Cl)c(O)nc1[NH3+],N=C(N)NC(=O)c1nc(Cl)c([OH2+])nc1N,N=C(N)NC(=O)c1[nH+]c(Cl)c(O)nc1N,NC(=[NH2+])NC(=O)c1[nH+]c(Cl)c([O-])nc1N,N=C(N)NC(=O)c1nc(Cl)c(O)[nH+]c1N,N=C(N)NC(=[OH+])c1nc(Cl)c(O)nc1N	N=C(N)NC(=O)c1nc(Cl)c([O-])nc1[NH3+],NC(=[NH2+])NC(=O)c1nc(Cl)c([O-])nc1N,N=C(N)NC(=O)c1[nH+]c(Cl)c([O-])nc1N,N=C(N)NC(=O)c1nc(Cl)c(O)nc1N	mol29624	N=C(N)NC(=O)c1nc(Cl)c(O)nc1N
8.81	AttenGpKa training set	0	-1	O=C(NC1=CON=CC=C1)c1cccc(O)c1,O=C(NC1=CO[NH+]=CC=C1)c1cccc([O-])c1	O=C([N-]C1=CON=CC=C1)c1cccc(O)c1,O=C(NC1=CON=CC=C1)c1cccc([O-])c1	mol29625	O=C(NC1=CON=CC=C1)c1cccc(O)c1
11.2	AttenGpKa training set	-1	-2	O=C([N-]C1=CON=CC=C1)c1cccc(O)c1,O=C(NC1=CON=CC=C1)c1cccc([O-])c1	O=C([N-]C1=CON=CC=C1)c1cccc([O-])c1	mol29625	O=C(NC1=CON=CC=C1)c1cccc(O)c1
9.27	AttenGpKa training set	0	-1	NC(=S)N/N=C1\C=Cc2ccccc2C1=O	[NH-]C(=S)N/N=C1\C=Cc2ccccc2C1=O,NC(=S)[N-]/N=C1\C=Cc2ccccc2C1=O	mol29626	NC(=S)N/N=C1\C=Cc2ccccc2C1=O
10.4	AttenGpKa training set	0	-1	Cc1cc(C(=O)NNCc2ccccc2)no1	Cc1cc(C(=O)[N-]NCc2ccccc2)no1	mol29627	Cc1cc(C(=O)NNCc2ccccc2)no1
9.1	AttenGpKa training set	1	0	CC[NH2+][C@@H](C)Cc1cccc(C(F)(F)F)c1	CCN[C@@H](C)Cc1cccc(C(F)(F)F)c1	mol17490	CCNC(C)Cc1cccc(C(F)(F)F)c1
6.153333333	AttenGpKa training set	0	-1	CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21,CCn1cc(C(=O)[O-])c(=O)c2ccc(C)[nH+]c21	CCn1cc(C(=O)[O-])c(=O)c2ccc(C)nc21	mol46	CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21
11.96	AttenGpKa training set	-1	-2	CCC1(c2ccccc2)C(=O)[N-]C(=O)NC1=O	CCC1(c2ccccc2)C(=O)[N-]C(=O)[N-]C1=O	mol599	CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
7.535	AttenGpKa training set	0	-1	CCC1(c2ccccc2)C(=O)NC(=O)NC1=O	CCC1(c2ccccc2)C(=O)[N-]C(=O)NC1=O	mol599	CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
6.01	AttenGpKa training set	0	-1	O=C(O)CCCCCc1cccc2nccn12,O=C([O-])CCCCCc1cccc2[nH+]ccn12	O=C([O-])CCCCCc1cccc2nccn12	mol29628	O=C(O)CCCCCC1=CC=CC2=NC=CN12
4.51	AttenGpKa training set	1	0	O=C(O)CCCCCc1cccc2[nH+]ccn12,OC(=[OH+])CCCCCc1cccc2nccn12	O=C(O)CCCCCc1cccc2nccn12,O=C([O-])CCCCCc1cccc2[nH+]ccn12	mol29628	O=C(O)CCCCCC1=CC=CC2=NC=CN12
6.54	AttenGpKa training set	2	1	CN1CCCc2c1nc1c(c2[NH3+])C[NH+](C)CC1,C[NH+]1CCc2nc3c(c(N)c2C1)CCC[NH+]3C,CN1CCCc2c1[nH+]c1c(c2N)C[NH+](C)CC1,CN1CCc2[nH+]c3c(c([NH3+])c2C1)CCCN3C,CN1CCc2[nH+]c3c(c(N)c2C1)CCC[NH+]3C,CN1CCc2nc3c(c([NH3+])c2C1)CCC[NH+]3C	CN1CCc2nc3c(c([NH3+])c2C1)CCCN3C,CN1CCc2[nH+]c3c(c(N)c2C1)CCCN3C,CN1CCCc2c1nc1c(c2N)C[NH+](C)CC1,CN1CCc2nc3c(c(N)c2C1)CCC[NH+]3C	mol29629	CN1CCc2nc3c(c(N)c2C1)CCCN3C
9.51	AttenGpKa training set	1	0	CN1CCc2nc3c(c([NH3+])c2C1)CCCN3C,CN1CCc2[nH+]c3c(c(N)c2C1)CCCN3C,CN1CCCc2c1nc1c(c2N)C[NH+](C)CC1,CN1CCc2nc3c(c(N)c2C1)CCC[NH+]3C	CN1CCc2nc3c(c(N)c2C1)CCCN3C	mol29629	CN1CCc2nc3c(c(N)c2C1)CCCN3C
8.8	AttenGpKa training set	1	0	COC(=O)[C@@H](c1ccccc1)[C@H]1CCCC[NH2+]1	COC(=O)[C@@H](c1ccccc1)[C@H]1CCCCN1	mol17190	COC(=O)C(c1ccccc1)C1CCCCN1
9.64	AttenGpKa training set	1	0	CC(C)n1c[nH+]c2c(N)nc(NC(=N)N)nc21,CC(C)n1cnc2c(N)nc(NC(N)=[NH2+])nc21,CC(C)n1cnc2c([NH3+])nc(NC(=N)N)nc21,CC(C)n1cnc2c(N)nc(NC(=N)N)[nH+]c21,CC(C)n1cnc2c(N)[nH+]c(NC(=N)N)nc21	CC(C)n1cnc2c(N)nc(NC(=N)N)nc21	mol29630	CC(C)n1cnc2c(N)nc(NC(=N)N)nc21
8.23	AttenGpKa training set	1	0	CC(C)n1cnc2c(NC(=N)N)nc(N)[nH+]c21,CC(C)n1cnc2c(NC(N)=[NH2+])nc(N)nc21,CC(C)n1cnc2c(NC(=N)N)nc([NH3+])nc21,CC(C)n1cnc2c(NC(=N)N)[nH+]c(N)nc21,CC(C)n1c[nH+]c2c(NC(=N)N)nc(N)nc21	CC(C)n1cnc2c(NC(=N)N)nc(N)nc21	mol29631	CC(C)n1cnc2c(NC(=N)N)nc(N)nc21
7.913333333	AttenGpKa training set	1	0	CC[NH+](CC)CC(=O)Nc1c(C)cccc1C	CCN(CC)CC(=O)Nc1c(C)cccc1C	mol61	CCN(CC)CC(=O)Nc1c(C)cccc1C
5.92	AttenGpKa training set	1	0	Cc1ccccc1C[NH+]1CCN(CCO)CC1,Cc1ccccc1CN1CC[NH+](CCO)CC1,Cc1ccccc1CN1CCN(CC[OH2+])CC1	Cc1ccccc1CN1CCN(CCO)CC1	mol29632	Cc1ccccc1CN1CCN(CCO)CC1
6.77	AttenGpKa training set	1	0	COc1ccc(C=O)cc1C[NH+]1CCOCC1,COc1ccc(C=[OH+])cc1CN1CCOCC1	COc1ccc(C=O)cc1CN1CCOCC1	mol29634	COc1ccc(C=O)cc1CN1CCOCC1
2.83	AttenGpKa training set	2	1	CC[NH+](CC)CCNC(=O)c1ccc([NH3+])cc1	CC[NH+](CC)CCNC(=O)c1ccc(N)cc1,CCN(CC)CCNC(=O)c1ccc([NH3+])cc1	mol127	CCN(CC)CCNC(=O)c1ccc(N)cc1
9.25	AttenGpKa training set	1	0	CC[NH+](CC)CCNC(=O)c1ccc(N)cc1,CCN(CC)CCNC(=O)c1ccc([NH3+])cc1	CCN(CC)CCNC(=O)c1ccc(N)cc1	mol127	CCN(CC)CCNC(=O)c1ccc(N)cc1
0.5	AttenGpKa training set	1	0	Oc1c2ccccc2nc2sc(Cl)[nH+]c12,Oc1c2ccccc2[nH+]c2sc(Cl)nc12,[O-]c1c2ccccc2[nH+]c2sc(Cl)[nH+]c12	Oc1c2ccccc2nc2sc(Cl)nc12,[O-]c1c2ccccc2nc2sc(Cl)[nH+]c12,[O-]c1c2ccccc2[nH+]c2sc(Cl)nc12	mol17941	Oc1c2ccccc2nc2sc(Cl)nc12
5.9	AttenGpKa training set	0	-1	Oc1c2ccccc2nc2sc(Cl)nc12,[O-]c1c2ccccc2nc2sc(Cl)[nH+]c12,[O-]c1c2ccccc2[nH+]c2sc(Cl)nc12	[O-]c1c2ccccc2nc2sc(Cl)nc12	mol17941	Oc1c2ccccc2nc2sc(Cl)nc12
9.5	AttenGpKa training set	0	-1	Oc1c2ccccc2nc2sc(Cl)nc12,[O-]c1c2ccccc2nc2sc(Cl)[nH+]c12,[O-]c1c2ccccc2[nH+]c2sc(Cl)nc12	[O-]c1c2ccccc2nc2sc(Cl)nc12	mol17941	Oc1c2ccccc2nc2sc(Cl)nc12
7.2	AttenGpKa training set	0	-1	CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C	CC(=O)/N=c1/sc(S([NH-])(=O)=O)nn1C	mol17309	CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C
13.94	AttenGpKa training set	0	-1	NC(=O)N1c2ccccc2C=Cc2ccccc21	[NH-]C(=O)N1c2ccccc2C=Cc2ccccc21	mol29635	NC(=O)N1c2ccccc2C=Cc2ccccc21
8.34	AttenGpKa training set	0	-1	CN1C(=O)NC(=O)[C@@](C)(C2=CCCCC2)C1=O	CN1C(=O)[N-]C(=O)[C@@](C)(C2=CCCCC2)C1=O	mol11731	CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O
7.5	AttenGpKa training set	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
2.28	AttenGpKa training set	2	1	CC[NH+](CC)CCOC(=O)c1ccc([NH3+])cc1	CCN(CC)CCOC(=O)c1ccc([NH3+])cc1,CC[NH+](CC)CCOC(=O)c1ccc(N)cc1	mol83	CCN(CC)CCOC(=O)c1ccc(N)cc1
8.865	AttenGpKa training set	1	0	CCN(CC)CCOC(=O)c1ccc([NH3+])cc1,CC[NH+](CC)CCOC(=O)c1ccc(N)cc1	CCN(CC)CCOC(=O)c1ccc(N)cc1	mol83	CCN(CC)CCOC(=O)c1ccc(N)cc1
7.49	AttenGpKa training set	1	0	C[NH2+][C@@]1(c2ccccc2Cl)CCCCC1=O	CN[C@@]1(c2ccccc2Cl)CCCCC1=O	mol16150	CNC1(c2ccccc2Cl)CCCCC1=O
8.13	AttenGpKa training set	0	-1	O=c1[nH]cc(I)c(=O)[nH]1	O=c1[n-]cc(I)c(=O)[nH]1,O=c1[n-]c(=O)c(I)c[nH]1	mol9262	O=c1[nH]cc(I)c(=O)[nH]1
6.87	AttenGpKa training set	0	-1	O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1	O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)[N-]1	mol29636	O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1
8.62	AttenGpKa training set	0	-1	O=c1cc(-c2ccccc2)oc2ccc(O)cc12	O=c1cc(-c2ccccc2)oc2ccc([O-])cc12	mol14804	O=c1cc(-c2ccccc2)oc2ccc(O)cc12
10.3	AttenGpKa training set	-1	-2	C/C(=N\Cc1c(CO)cnc(C)c1O)C(=O)[O-],C/C(=N\Cc1c(C[O-])cnc(C)c1O)C(=O)O,C/C(=N\Cc1c(CO)cnc(C)c1[O-])C(=O)O,C/C(=[NH+]\Cc1c(CO)cnc(C)c1[O-])C(=O)[O-],C/C(=N\Cc1c(CO)c[nH+]c(C)c1[O-])C(=O)[O-]	C/C(=N\Cc1c(CO)cnc(C)c1[O-])C(=O)[O-],C/C(=N\Cc1c(C[O-])cnc(C)c1O)C(=O)[O-],C/C(=N\Cc1c(C[O-])cnc(C)c1[O-])C(=O)O	mol29638	C/C(=N\Cc1c(CO)cnc(C)c1O)C(=O)O
6.9	AttenGpKa training set	0	-1	C/C(=N\Cc1c(CO)c[nH+]c(C)c1[O-])C(=O)O,C/C(=[NH+]\Cc1c(CO)c[nH+]c(C)c1[O-])C(=O)[O-],C/C(=[NH+]\Cc1c(CO)cnc(C)c1O)C(=O)[O-],C/C(=N\Cc1c(CO)cnc(C)c1O)C(=O)O,C/C(=N\Cc1c(CO)c[nH+]c(C)c1O)C(=O)[O-],C/C(=[NH+]\Cc1c(CO)cnc(C)c1[O-])C(=O)O	C/C(=N\Cc1c(CO)cnc(C)c1O)C(=O)[O-],C/C(=N\Cc1c(C[O-])cnc(C)c1O)C(=O)O,C/C(=N\Cc1c(CO)cnc(C)c1[O-])C(=O)O,C/C(=[NH+]\Cc1c(CO)cnc(C)c1[O-])C(=O)[O-],C/C(=N\Cc1c(CO)c[nH+]c(C)c1[O-])C(=O)[O-]	mol29638	C/C(=N\Cc1c(CO)cnc(C)c1O)C(=O)O
7.92	AttenGpKa training set	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
4.54	AttenGpKa training set	1	0	Cc1[nH+]c(N(C)C)nc(OC(=O)N(C)C)c1C,Cc1nc([NH+](C)C)nc(OC(=O)N(C)C)c1C,Cc1nc(N(C)C)[nH+]c(OC(=O)N(C)C)c1C	Cc1nc(N(C)C)nc(OC(=O)N(C)C)c1C	mol15234	Cc1nc(N(C)C)nc(OC(=O)N(C)C)c1C
10.6	AttenGpKa training set	0	-1	Cc1cnc(NC(=O)CN2CCCCC2)s1	Cc1cnc([N-]C(=O)CN2CCCCC2)s1	mol406	Cc1cnc(NC(=O)CN2CCCCC2)s1
9.07	AttenGpKa training set	1	0	CC(C)(C)[NH2+]C[C@@H](O)c1ccc(O)c(CO)c1	CC(C)(C)NC[C@@H](O)c1ccc(O)c(CO)c1,CC(C)(C)[NH2+]C[C@@H](O)c1ccc([O-])c(CO)c1	mol16292	CC(C)(C)NCC(O)c1ccc(O)c(CO)c1
10.37	AttenGpKa training set	0	-1	CC(C)(C)NC[C@@H](O)c1ccc(O)c(CO)c1,CC(C)(C)[NH2+]C[C@@H](O)c1ccc([O-])c(CO)c1	CC(C)(C)NC[C@@H](O)c1ccc([O-])c(CO)c1	mol16292	CC(C)(C)NCC(O)c1ccc(O)c(CO)c1
3.265	AttenGpKa training set	0	-1	CC(C)N1C(=O)c2ccccc2NS1(=O)=O	CC(C)N1C(=O)c2ccccc2[N-]S1(=O)=O	mol1952	CC(C)N1C(=O)c2ccccc2NS1(=O)=O
1.0	AttenGpKa training set	1	0	COc1nc(O)cc[n+]1[C@H]1O[C@H](CO)[C@@H]2O[C@@H]21	COc1nc(O)cc[n+]1[C@H]1O[C@H](C[O-])[C@@H]2O[C@@H]21,COc1nc([O-])cc[n+]1[C@H]1O[C@H](CO)[C@@H]2O[C@@H]21,COc1nc(O)cc[n+]1[C-]1O[C@H](CO)[C@@H]2O[C@H]12	mol29639	COc1nc(O)cc[n+]1C1OC(CO)C2OC21
3.0	AttenGpKa training set	2	1	CC(C)(C)[NH2+]C[C@@H](O)c1ccc(O)c(C[OH2+])n1,CC(C)(C)NC[C@@H]([OH2+])c1ccc(O)c(C[OH2+])n1,CC(C)(C)NC[C@@H]([OH2+])c1ccc(O)c(CO)[nH+]1,CC(C)(C)[NH2+]C[C@@H](O)c1ccc(O)c(CO)[nH+]1,CC(C)(C)[NH2+]C[C@@H]([OH2+])c1ccc(O)c(CO)n1,CC(C)(C)NC[C@@H](O)c1ccc(O)c(C[OH2+])[nH+]1	CC(C)(C)[NH2+]C[C@@H](O)c1ccc([O-])c(CO)[nH+]1,CC(C)(C)NC[C@@H]([OH2+])c1ccc(O)c(CO)n1,CC(C)(C)NC[C@@H](O)c1ccc(O)c(CO)[nH+]1,CC(C)(C)NC[C@@H](O)c1ccc(O)c(C[OH2+])n1,CC(C)(C)[NH2+]C[C@@H](O)c1ccc(O)c(CO)n1	mol29640	CC(C)(C)NCC(O)c1ccc(O)c(CO)n1
7.0	AttenGpKa training set	1	0	CC(C)(C)[NH2+]C[C@@H](O)c1ccc([O-])c(CO)[nH+]1,CC(C)(C)NC[C@@H]([OH2+])c1ccc(O)c(CO)n1,CC(C)(C)NC[C@@H](O)c1ccc(O)c(CO)[nH+]1,CC(C)(C)NC[C@@H](O)c1ccc(O)c(C[OH2+])n1,CC(C)(C)[NH2+]C[C@@H](O)c1ccc(O)c(CO)n1	CC(C)(C)NC[C@@H](O)c1ccc(O)c(CO)n1,CC(C)(C)[NH2+]C[C@@H](O)c1ccc([O-])c(CO)n1,CC(C)(C)NC[C@@H](O)c1ccc([O-])c(CO)[nH+]1	mol29640	CC(C)(C)NCC(O)c1ccc(O)c(CO)n1
10.3	AttenGpKa training set	0	-1	CC(C)(C)NC[C@@H](O)c1ccc(O)c(CO)n1,CC(C)(C)[NH2+]C[C@@H](O)c1ccc([O-])c(CO)n1,CC(C)(C)NC[C@@H](O)c1ccc([O-])c(CO)[nH+]1	CC(C)(C)NC[C-](O)c1ccc(O)c(CO)n1,CC(C)(C)NC[C@@H](O)c1ccc(O)c(C[O-])n1,CC(C)(C)NC[C@@H](O)c1ccc(O)c([CH-]O)n1,CC(C)(C)NC[C@@H](O)c1ccc([O-])c(CO)n1,CC(C)(C)NC[C@@H]([O-])c1ccc(O)c(CO)n1	mol29640	CC(C)(C)NCC(O)c1ccc(O)c(CO)n1
9.32	AttenGpKa training set	1	0	C[NH+](C)CC[C@@H](c1ccccc1)c1ccccn1,CN(C)CC[C@@H](c1ccccc1)c1cccc[nH+]1	CN(C)CC[C@@H](c1ccccc1)c1ccccn1	mol3685	CN(C)CCC(c1ccccc1)c1ccccn1
4.03	AttenGpKa training set	2	1	C[NH+](C)CC[C@@H](c1ccccc1)c1cccc[nH+]1	C[NH+](C)CC[C@@H](c1ccccc1)c1ccccn1,CN(C)CC[C@@H](c1ccccc1)c1cccc[nH+]1	mol3685	CN(C)CCC(c1ccccc1)c1ccccn1
7.94	AttenGpKa training set	1	0	[NH3+]Cc1sc2ccccc2c1Br	NCc1sc2ccccc2c1Br	mol29641	NCc1sc2ccccc2c1Br
7.54	AttenGpKa training set	1	0	COc1[nH+]c(C)nc(Cl)c1NC1=NCCN1,COc1nc(C)[nH+]c(Cl)c1NC1=NCCN1,COc1nc(C)nc(Cl)c1NC1=[NH+]CCN1	COc1nc(C)nc(Cl)c1NC1=NCCN1	mol29642	COc1nc(C)nc(Cl)c1NC1=NCCN1
4.2	AttenGpKa training set	1	0	Cc1cccc([NH2+]c2ccccc2C(=O)O)c1C	Cc1cccc([NH2+]c2ccccc2C(=O)[O-])c1C,Cc1cccc(Nc2ccccc2C(=O)O)c1C	mol351	Cc1cccc(Nc2ccccc2C(=O)O)c1C
1.69	AttenGpKa training set	1	0	Sc1[nH+]c2cncnc2n1Cc1ccccc1,[S-]c1nc2c[nH+]c[nH+]c2n1Cc1ccccc1,Sc1nc2cnc[nH+]c2n1Cc1ccccc1,Sc1nc2c[nH+]cnc2n1Cc1ccccc1	[S-]c1nc2cnc[nH+]c2n1Cc1ccccc1,[S-]c1nc2c[nH+]cnc2n1Cc1ccccc1,Sc1nc2cncnc2n1Cc1ccccc1	mol8269	Sc1nc2cncnc2n1Cc1ccccc1
7.11	AttenGpKa training set	0	-1	[S-]c1nc2cnc[nH+]c2n1Cc1ccccc1,[S-]c1nc2c[nH+]cnc2n1Cc1ccccc1,Sc1nc2cncnc2n1Cc1ccccc1	[S-]c1nc2cncnc2n1Cc1ccccc1	mol8269	Sc1nc2cncnc2n1Cc1ccccc1
9.69	AttenGpKa training set	0	-1	Cc1cn([C@@H]2C[C@H](O)[C@H](CO)O2)c(=O)[nH]c1=O	Cc1cn([C@@H]2C[C@H]([O-])[C@H](CO)O2)c(=O)[nH]c1=O,Cc1cn([C@@H]2C[C@H](O)[C@H](C[O-])O2)c(=O)[nH]c1=O,Cc1cn([C@@H]2C[C@H](O)[C@H](CO)O2)c(=O)[n-]c1=O	mol29643	Cc1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O
9.72	AttenGpKa training set	0	-1	Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[n-]c1=O	mol11400	Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
4.5	AttenGpKa training set	0	-1	C[C@H](C(=O)O)c1cccc(Oc2ccccc2)c1	C[C@H](C(=O)[O-])c1cccc(Oc2ccccc2)c1	mol19257	CC(C(=O)O)c1cccc(Oc2ccccc2)c1
6.0	AttenGpKa training set	0	-1	CC(C)(C)OC(=O)NCc1nc(=O)[nH]c(=O)[nH]1	CC(C)(C)OC(=O)[N-]Cc1nc(=O)[nH]c(=O)[nH]1,CC(C)(C)OC(=O)NCc1nc(=O)[nH]c(=O)[n-]1,CC(C)(C)OC(=O)NCc1nc(=O)[n-]c(=O)[nH]1	mol29644	CC(C)(C)OC(=O)NCc1nc(=O)[nH]c(=O)[nH]1
7.45	AttenGpKa training set	0	-1	CCC[C@@H](C)[C@]1(CC)C(=O)N=C(S)N=C1O,CCC[C@@H](C)[C@]1(CC)C(=O)[NH+]=C(S)N=C1[O-],CCC[C@@H](C)[C@]1(CC)C(=O)N=C([S-])[NH+]=C1O	CCC[C@@H](C)[C@]1(CC)C(=O)N=C([S-])N=C1O,CCC[C@@H](C)[C@]1(CC)C(=O)N=C(S)N=C1[O-]	mol7438	CCCC(C)C1(CC)C(=O)N=C(S)N=C1O
3.6	AttenGpKa training set	0	-1	O=C(O)Cn1c(=O)sc2cccc(Cl)c21	O=C([O-])Cn1c(=O)sc2cccc(Cl)c21	mol474	O=C(O)Cn1c(=O)sc2cccc(Cl)c21
4.22	AttenGpKa training set	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
12.5	AttenGpKa training set	-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
4.3	AttenGpKa training set	1	0	Nc1ccn([C@@H]2O[C@H](C[OH2+])[C@@H](O)[C@@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=[OH+])n1,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2[OH2+])c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO)[C@@H]([OH2+])[C@@H]2O)c(=O)n1	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1	mol29645	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
2.67	AttenGpKa training set	0	-1	COC(=O)c1[nH]c(C)c(C[C@@H](F)C(=O)O)c1C	COC(=O)c1[nH]c(C)c(C[C@@H](F)C(=O)[O-])c1C,COC(=O)c1[n-]c(C)c(C[C@@H](F)C(=O)O)c1C,COC(=O)c1[nH]c(C)c(C[C-](F)C(=O)O)c1C	mol29646	COC(=O)c1[nH]c(C)c(CC(F)C(=O)O)c1C
6.67	AttenGpKa training set	0	-1	O=c1c2cc(O)ccc2oc2cc(O)cc(O)c12	O=c1c2cc([O-])ccc2oc2cc(O)cc(O)c12,O=c1c2cc(O)ccc2oc2cc([O-])cc(O)c12,O=c1c2cc(O)ccc2oc2cc(O)cc([O-])c12	mol29647	O=c1c2cc(O)ccc2oc2cc(O)cc(O)c12
8.71	AttenGpKa training set	-1	-2	O=c1c2cc([O-])ccc2oc2cc(O)cc(O)c12,O=c1c2cc(O)ccc2oc2cc([O-])cc(O)c12,O=c1c2cc(O)ccc2oc2cc(O)cc([O-])c12	O=c1c2cc(O)ccc2oc2cc([O-])cc([O-])c12,O=c1c2cc([O-])ccc2oc2cc(O)cc([O-])c12,O=c1c2cc([O-])ccc2oc2cc([O-])cc(O)c12	mol29647	O=c1c2cc(O)ccc2oc2cc(O)cc(O)c12
8.25	AttenGpKa training set	1	0	COc1[nH+]c(N)c(C(=O)NC(=N)N)nc1Cl,COc1nc([NH3+])c(C(=O)NC(=N)N)nc1Cl,COc1nc(N)c(C(=O)NC(N)=[NH2+])nc1Cl,COc1nc(N)c(C(=[OH+])NC(=N)N)nc1Cl,COc1nc(N)c(C(=O)NC(=N)N)[nH+]c1Cl	COc1nc(N)c(C(=O)NC(=N)N)nc1Cl	mol29648	COc1nc(N)c(C(=O)NC(=N)N)nc1Cl
9.3	AttenGpKa training set	0	-1	O=c1[nH]cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	O=c1[n-]cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,O=c1[n-]c(=O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c[nH]1	mol11070	O=c1[nH]cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
9.6	AttenGpKa training set	0	-1	O=c1[nH]cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	O=c1[n-]cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,O=c1[n-]c(=O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c[nH]1	mol11070	O=c1[nH]cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
9.22	AttenGpKa training set	0	-1	O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[n-]1	mol8608	O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
12.5	AttenGpKa training set	-2	-3	O=c1ccn([C@@H]2O[C@H](C[O-])[C@@H]([O-])[C@H]2O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2[O-])c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[O-])c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1	O=c1ccn([C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2[O-])c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2[O-])c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](C[O-])[C@@H]([O-])[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](C[O-])[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1	mol8608	O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
11.71	AttenGpKa training set	-1	-2	O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@@H](C[O-])O2)cc1O,O=c1[n-]c(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1O,O=c1[nH]c(=O)n([C@@H]2C[C@H]([O-])[C@@H](CO)O2)cc1O,O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1[O-]	O=c1[n-]c(=O)n([C@@H]2C[C@H]([O-])[C@@H](CO)O2)cc1O,O=c1[nH]c(=O)n([C@@H]2C[C@H]([O-])[C@@H](C[O-])O2)cc1O,O=c1[n-]c(=O)n([C@@H]2C[C@H](O)[C@@H](C[O-])O2)cc1O,O=c1[nH]c(=O)n([C@@H]2C[C@H]([O-])[C@@H](CO)O2)cc1[O-],O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@@H](C[O-])O2)cc1[O-],O=c1[n-]c(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1[O-]	mol29649	O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1O
10.91	AttenGpKa training set	1	0	Cc1cc(C(C)(C)C)cc(C)c1CC1=[NH+]CCN1	Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1	mol588	Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1
6.7	AttenGpKa training set	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
6.29	AttenGpKa training set	0	-1	CC(=O)Nc1ccc(C(=O)Nn2cnnc2)cc1	CC(=O)Nc1ccc(C(=O)[N-]n2cnnc2)cc1,CC(=O)[N-]c1ccc(C(=O)Nn2cnnc2)cc1	mol29650	CC(=O)Nc1ccc(C(=O)Nn2cnnc2)cc1
6.72	AttenGpKa training set	1	0	N#Cc1ccccc1CN1CC[NH+](CCO)CC1,[NH+]#Cc1ccccc1CN1CCN(CCO)CC1,N#Cc1ccccc1C[NH+]1CCN(CCO)CC1,N#Cc1ccccc1CN1CCN(CC[OH2+])CC1	N#Cc1ccccc1CN1CCN(CCO)CC1	mol29651	N#Cc1ccccc1CN1CCN(CCO)CC1
5.5	AttenGpKa training set	1	0	COc1ccccc1[NH+]1CCN(CCC#N)CC1,COc1ccccc1N1CCN(CCC#[NH+])CC1,COc1ccccc1N1CC[NH+](CCC#N)CC1	COc1ccccc1N1CCN(CCC#N)CC1	mol29652	COc1ccccc1N1CCN(CCC#N)CC1
4.0	AttenGpKa training set	1	0	N=C(N)NC(=O)c1nc(Cl)c(S)[nH+]c1N,N=C(N)NC(=[OH+])c1nc(Cl)c(S)nc1N,NC(=[NH2+])NC(=[OH+])c1nc(Cl)c([S-])nc1N,NC(=[NH2+])NC(=O)c1nc(Cl)c(S)nc1N,N=C(N)NC(=[OH+])c1nc(Cl)c([S-])nc1[NH3+],N=C(N)NC(=O)c1[nH+]c(Cl)c(S)nc1N,NC(=[NH2+])NC(=O)c1[nH+]c(Cl)c([S-])nc1N,N=C(N)NC(=[OH+])c1[nH+]c(Cl)c([S-])nc1N,N=C(N)NC(=O)c1nc(Cl)c(S)nc1[NH3+],NC(=[NH2+])NC(=O)c1nc(Cl)c([S-])nc1[NH3+],N=C(N)NC(=O)c1[nH+]c(Cl)c([S-])nc1[NH3+]	N=C(N)NC(=[OH+])c1nc(Cl)c([S-])nc1N,N=C(N)NC(=O)c1nc(Cl)c(S)nc1N,N=C(N)NC(=O)c1[nH+]c(Cl)c([S-])nc1N,N=C(N)NC(=O)c1nc(Cl)c([S-])nc1[NH3+],NC(=[NH2+])NC(=O)c1nc(Cl)c([S-])nc1N	mol29653	N=C(N)NC(=O)c1nc(Cl)c(S)nc1N
7.67	AttenGpKa training set	0	-1	O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@H](CO)O2)cc1F	O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@H](C[O-])O2)cc1F,O=c1[n-]c(=O)n([C@@H]2C[C@H](O)[C@H](CO)O2)cc1F,O=c1[nH]c(=O)n([C@@H]2C[C@H]([O-])[C@H](CO)O2)cc1F	mol29654	O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1F
7.7	AttenGpKa training set	0	-1	CC[C@]1(c2ccccc2)C(=O)NC(=O)N(C)C1=O	CC[C@]1(c2ccccc2)C(=O)[N-]C(=O)N(C)C1=O	mol2803	CCC1(c2ccccc2)C(=O)NC(=O)N(C)C1=O
7.7	AttenGpKa training set	1	0	Cc1cccc(C)c1NC(=O)[C@@H]1CCCC[NH+]1C	Cc1cccc(C)c1NC(=O)[C@@H]1CCCCN1C	mol20919	Cc1cccc(C)c1NC(=O)C1CCCCN1C
7.22	AttenGpKa training set	1	0	O=C1C=CC[C@@H]2[C@H]3CCC[NH+]4CCC[C@@H](CN12)[C@@H]34,[OH+]=C1C=CC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34	O=C1C=CC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34	mol29655	O=C1C=CC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34
8.7	AttenGpKa training set	1	0	CCOC(=O)C1(c2ccccc2)CC[NH+](C)CC1	CCOC(=O)C1(c2ccccc2)CCN(C)CC1	mol128	CCOC(=O)C1(c2ccccc2)CCN(C)CC1
6.6	AttenGpKa training set	1	0	N=C(N)NC(=[OH+])c1nc(Cl)c(Cl)nc1N,N=C(N)NC(=O)c1nc(Cl)c(Cl)nc1[NH3+],N=C(N)NC(=O)c1[nH+]c(Cl)c(Cl)nc1N,NC(=[NH2+])NC(=O)c1nc(Cl)c(Cl)nc1N,N=C(N)NC(=O)c1nc(Cl)c(Cl)[nH+]c1N	N=C(N)NC(=O)c1nc(Cl)c(Cl)nc1N	mol29656	N=C(N)NC(=O)c1nc(Cl)c(Cl)nc1N
0.9	AttenGpKa training set	1	0	CSc1[nH+]c2c(O)c3ccccc3nc2s1,CSc1nc2c(O)c3ccccc3[nH+]c2s1,CSc1[nH+]c2c([O-])c3ccccc3[nH+]c2s1	CSc1nc2c(O)c3ccccc3nc2s1,CSc1[nH+]c2c([O-])c3ccccc3nc2s1,CSc1nc2c([O-])c3ccccc3[nH+]c2s1	mol17951	CSc1nc2c(O)c3ccccc3nc2s1
5.9	AttenGpKa training set	0	-1	CSc1nc2c(O)c3ccccc3nc2s1,CSc1[nH+]c2c([O-])c3ccccc3nc2s1,CSc1nc2c([O-])c3ccccc3[nH+]c2s1	CSc1nc2c([O-])c3ccccc3nc2s1	mol17951	CSc1nc2c(O)c3ccccc3nc2s1
9.2	AttenGpKa training set	0	-1	CSc1nc2c(O)c3ccccc3nc2s1,CSc1[nH+]c2c([O-])c3ccccc3nc2s1,CSc1nc2c([O-])c3ccccc3[nH+]c2s1	CSc1nc2c([O-])c3ccccc3nc2s1	mol17951	CSc1nc2c(O)c3ccccc3nc2s1
8.91	AttenGpKa training set	0	-1	O=c1c(O)c(CCCCCO)oc2ccccc12	O=c1c(O)c(CCCCC[O-])oc2ccccc12,O=c1c([O-])c(CCCCCO)oc2ccccc12	mol29657	O=c1c(O)c(CCCCCO)oc2ccccc12
7.72	AttenGpKa training set	1	0	[OH+]=C1CCC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34,O=C1CCC[C@@H]2[C@H]3CCC[NH+]4CCC[C@@H](CN12)[C@@H]34	O=C1CCC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34	mol29658	O=C1CCC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34
6.51	AttenGpKa training set	1	0	[OH+]=C1C=CC[C@@H]2[C@H]3CCCN4CCC[C@H](CN12)[C@@H]34,O=C1C=CC[C@@H]2[C@H]3CCC[NH+]4CCC[C@H](CN12)[C@@H]34	O=C1C=CC[C@@H]2[C@H]3CCCN4CCC[C@H](CN12)[C@@H]34	mol29659	O=C1C=CC[C@@H]2[C@H]3CCCN4CCC[C@H](CN12)[C@@H]34
8.51	AttenGpKa training set	0	-1	CCS(=O)(=O)c1ncccc1S(N)(=O)=O	CCS(=O)(=O)c1ncccc1S([NH-])(=O)=O	mol29660	CCS(=O)(=O)c1ncccc1S(N)(=O)=O
2.52	AttenGpKa training set	1	0	Cc1ccccc1-n1c(C)nc2ccccc2c1=[OH+],Cc1ccccc1-n1c(C)[nH+]c2ccccc2c1=O	Cc1ccccc1-n1c(C)nc2ccccc2c1=O	mol29661	Cc1ccccc1-n1c(C)nc2ccccc2c1=O
11.97	AttenGpKa training set	-1	-2	Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C(=O)[O-])O2,Cc1c(C)c2c(c(C)c1[O-])CC[C@](C)(C(=O)O)O2	Cc1c(C)c2c(c(C)c1[O-])CC[C@](C)(C(=O)[O-])O2	mol29662	Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)O)O2
3.6	AttenGpKa training set	0	-1	Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C(=O)O)O2	Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C(=O)[O-])O2,Cc1c(C)c2c(c(C)c1[O-])CC[C@](C)(C(=O)O)O2	mol29662	Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)O)O2
4.01	AttenGpKa training set	0	-1	C[C@@H](C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1,C[C@@H](C(=O)[O-])c1ccc([NH+]2CC=CC2)c(Cl)c1	C[C-](C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1,C[C@@H](C(=O)[O-])c1ccc(N2CC=CC2)c(Cl)c1	mol29663	CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1
8.273333333	AttenGpKa training set	0	-1	O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1	O=C1[N-]C(c2ccccc2)(c2ccccc2)C(=O)N1,O=C1[N-]C(=O)C(c2ccccc2)(c2ccccc2)N1	mol12029	O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1
13.7	AttenGpKa training set	-1	-2	O=C1[N-]C(c2ccccc2)(c2ccccc2)C(=O)N1,O=C1[N-]C(=O)C(c2ccccc2)(c2ccccc2)N1	O=C1[N-]C(=O)C(c2ccccc2)(c2ccccc2)[N-]1	mol12029	O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1
7.47	AttenGpKa training set	0	-1	O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12	O=c1cc(-c2ccccc2)oc2cc([O-])cc(O)c12,O=c1cc(-c2ccccc2)oc2cc(O)cc([O-])c12	mol29666	O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12
8.84	AttenGpKa training set	-1	-2	O=c1cc(-c2cccc([O-])c2)oc2ccc(O)cc12,O=c1cc(-c2cccc(O)c2)oc2ccc([O-])cc12	O=c1cc(-c2cccc([O-])c2)oc2ccc([O-])cc12	mol29667	O=c1cc(-c2cccc(O)c2)oc2ccc(O)cc12
8.16	AttenGpKa training set	0	-1	O=c1cc(-c2ccc(O)cc2)oc2ccc(O)cc12	O=c1cc(-c2ccc([O-])cc2)oc2ccc(O)cc12,O=c1cc(-c2ccc(O)cc2)oc2ccc([O-])cc12	mol29669	O=c1cc(-c2ccc(O)cc2)oc2ccc(O)cc12
7.48	AttenGpKa training set	0	-1	C=CC[C@]1([C@H](C)CCC)C(=O)N=C([S-])[NH+]=C1O,C=CC[C@]1([C@H](C)CCC)C(=O)N=C(S)N=C1O,C=CC[C@]1([C@H](C)CCC)C(=O)[NH+]=C(S)N=C1[O-]	C=CC[C@]1([C@H](C)CCC)C(=O)N=C([S-])N=C1O,C=CC[C@]1([C@H](C)CCC)C(=O)N=C(S)N=C1[O-]	mol6989	C=CCC1(C(C)CCC)C(=O)N=C(S)N=C1O
2.87	AttenGpKa training set	1	0	[OH+]=C1CN2Cc3c(ccc(Cl)c3Cl)NC2=N1,O=C1CN2Cc3c(ccc(Cl)c3Cl)NC2=[NH+]1	O=C1CN2Cc3c(ccc(Cl)c3Cl)NC2=N1	mol29670	O=C1CN2Cc3c(ccc(Cl)c3Cl)NC2=N1
10.0	AttenGpKa training set	0	-1	O=C1CN2Cc3c(ccc(Cl)c3Cl)NC2=N1	O=C1CN2Cc3c(ccc(Cl)c3Cl)[N-]C2=N1	mol29670	O=C1CN2Cc3c(ccc(Cl)c3Cl)NC2=N1
5.34	AttenGpKa training set	1	0	Nc1nc([NH3+])nnc1-c1cccc(Cl)c1Cl,Nc1n[nH+]c(-c2cccc(Cl)c2Cl)c(N)n1,Nc1nc(N)c(-c2cccc(Cl)c2Cl)n[nH+]1,Nc1nnc(-c2cccc(Cl)c2Cl)c([NH3+])n1,Nc1nnc(-c2cccc(Cl)c2Cl)c(N)[nH+]1	Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1	mol17075	Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1
11.12	AttenGpKa training set	1	0	[NH2+]=C1N(Cc2ccc(Cl)nc2)CCN1[N+](=O)[O-],N=C1N(Cc2ccc(Cl)[nH+]c2)CCN1[N+](=O)[O-]	N=C1N(Cc2ccc(Cl)nc2)CCN1[N+](=O)[O-]	mol29671	N=C1N(Cc2ccc(Cl)nc2)CCN1[N+](=O)[O-]
1.56	AttenGpKa training set	2	1	[NH2+]=C1N(Cc2ccc(Cl)[nH+]c2)CCN1[N+](=O)[O-]	[NH2+]=C1N(Cc2ccc(Cl)nc2)CCN1[N+](=O)[O-],N=C1N(Cc2ccc(Cl)[nH+]c2)CCN1[N+](=O)[O-]	mol29671	N=C1N(Cc2ccc(Cl)nc2)CCN1[N+](=O)[O-]
9.65	AttenGpKa training set	0	-1	COc1cccc(CNc2ncnc3nc[nH]c23)c1	COc1cccc(CNc2ncnc3nc[n-]c23)c1,COc1cccc(C[N-]c2ncnc3nc[nH]c23)c1	mol29672	COc1cccc(CNc2ncnc3nc[nH]c23)c1
4.4	AttenGpKa training set	1	0	COc1cccc(CNc2ncnc3[nH+]c[nH]c23)c1,COc1cccc(CNc2[nH+]cnc3nc[nH]c23)c1,COc1cccc(C[NH2+]c2ncnc3nc[nH]c23)c1,COc1cccc(CNc2nc[nH+]c3nc[nH]c23)c1	COc1cccc(CNc2ncnc3nc[nH]c23)c1	mol29672	COc1cccc(CNc2ncnc3nc[nH]c23)c1
4.42	AttenGpKa training set	1	0	COc1ccccc1CNc1[nH+]cnc2nc[nH]c12,COc1ccccc1C[NH2+]c1ncnc2nc[nH]c12,COc1ccccc1CNc1nc[nH+]c2nc[nH]c12,COc1ccccc1CNc1ncnc2[nH+]c[nH]c12	COc1ccccc1CNc1ncnc2nc[nH]c12	mol29673	COc1ccccc1CNc1ncnc2nc[nH]c12
9.78	AttenGpKa training set	0	-1	COc1ccccc1CNc1ncnc2nc[nH]c12	COc1ccccc1CNc1ncnc2nc[n-]c12,COc1ccccc1C[N-]c1ncnc2nc[nH]c12	mol29673	COc1ccccc1CNc1ncnc2nc[nH]c12
4.33	AttenGpKa training set	1	0	COc1ccc(CNc2[nH+]cnc3nc[nH]c23)cc1,COc1ccc(CNc2ncnc3[nH+]c[nH]c23)cc1,COc1ccc(C[NH2+]c2ncnc3nc[nH]c23)cc1,COc1ccc(CNc2nc[nH+]c3nc[nH]c23)cc1	COc1ccc(CNc2ncnc3nc[nH]c23)cc1	mol29674	COc1ccc(CNc2ncnc3nc[nH]c23)cc1
9.61	AttenGpKa training set	0	-1	COc1ccc(CNc2ncnc3nc[nH]c23)cc1	COc1ccc(C[N-]c2ncnc3nc[nH]c23)cc1,COc1ccc(CNc2ncnc3nc[n-]c23)cc1	mol29674	COc1ccc(CNc2ncnc3nc[nH]c23)cc1
9.1	AttenGpKa training set	1	0	C[NH+](C)CCOc1ccccc1Cc1ccccc1	CN(C)CCOc1ccccc1Cc1ccccc1	mol29675	CN(C)CCOc1ccccc1Cc1ccccc1
5.7	AttenGpKa training set	0	-1	NS(=O)(=O)c1nnc(NC(=O)CCl)s1	[NH-]S(=O)(=O)c1nnc(NC(=O)CCl)s1,NS(=O)(=O)c1nnc(NC(=O)[CH-]Cl)s1,NS(=O)(=O)c1nnc([N-]C(=O)CCl)s1	mol29676	NS(=O)(=O)c1nnc(NC(=O)CCl)s1
8.4	AttenGpKa training set	-1	-2	[NH-]S(=O)(=O)c1nnc(NC(=O)CCl)s1,NS(=O)(=O)c1nnc(NC(=O)[CH-]Cl)s1,NS(=O)(=O)c1nnc([N-]C(=O)CCl)s1	[NH-]S(=O)(=O)c1nnc(NC(=O)[CH-]Cl)s1,NS(=O)(=O)c1nnc([N-]C(=O)[CH-]Cl)s1,[NH-]S(=O)(=O)c1nnc([N-]C(=O)CCl)s1	mol29676	NS(=O)(=O)c1nnc(NC(=O)CCl)s1
8.12	AttenGpKa training set	0	-1	O=Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O	O=Cc1cn([C@@H]2C[C@@H](O)[C@H](C[O-])O2)c(=O)[nH]c1=O,O=Cc1cn([C@@H]2C[C@@H]([O-])[C@H](CO)O2)c(=O)[nH]c1=O,O=Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[n-]c1=O	mol29677	O=Cc1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O
2.84	AttenGpKa training set	1	0	CSc1nc2cnc[nH+]c2n1Cc1ccccc1,CSc1[nH+]c2cncnc2n1Cc1ccccc1,CSc1nc2c[nH+]cnc2n1Cc1ccccc1	CSc1nc2cncnc2n1Cc1ccccc1	mol8270	CSc1nc2cncnc2n1Cc1ccccc1
8.57	AttenGpKa training set	0	-1	CCCNC(=O)NS(=O)(=O)c1ccc(C)cc1	CCC[N-]C(=O)NS(=O)(=O)c1ccc(C)cc1,CCCNC(=O)[N-]S(=O)(=O)c1ccc(C)cc1	mol29678	CCCNC(=O)NS(=O)(=O)c1ccc(C)cc1
8.2	AttenGpKa training set	1	0	C[NH+]1C[C@H](CO)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21	CN1C[C@H](CO)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21	mol5176	CN1C[C@H](CO)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
8.3	AttenGpKa training set	1	0	CN1[C@@H](C[OH2+])CC[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,C[NH+]1[C@@H](CO)CC[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21	CN1[C@@H](CO)CC[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21	mol29679	CN1C(CO)CC[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
8.76	AttenGpKa training set	1	0	CN(C)c1nc(N)c(C(=O)NC(N)=[NH2+])nc1Cl,CN(C)c1[nH+]c(N)c(C(=O)NC(=N)N)nc1Cl,C[NH+](C)c1nc(N)c(C(=O)NC(=N)N)nc1Cl,CN(C)c1nc(N)c(C(=O)NC(=N)N)[nH+]c1Cl,CN(C)c1nc(N)c(C(=[OH+])NC(=N)N)nc1Cl,CN(C)c1nc([NH3+])c(C(=O)NC(=N)N)nc1Cl	CN(C)c1nc(N)c(C(=O)NC(=N)N)nc1Cl	mol29680	CN(C)c1nc(N)c(C(=O)NC(=N)N)nc1Cl
9.2	AttenGpKa training set	0	-1	C[NH+]1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc([O-])cc13,CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13	CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc([O-])cc13	mol16275	CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13
8.1	AttenGpKa training set	0	-1	CCOc1ccc2nc(S(N)(=O)=O)sc2c1	CCOc1ccc2nc(S([NH-])(=O)=O)sc2c1	mol2815	CCOc1ccc2nc(S(N)(=O)=O)sc2c1
9.13	AttenGpKa training set	-1	-2	COc1ccc(O)c2c(=O)c3cc([O-])ccc3oc12,COc1ccc([O-])c2c(=O)c3cc(O)ccc3oc12	COc1ccc([O-])c2c(=O)c3cc([O-])ccc3oc12	mol29682	COc1ccc(O)c2c(=O)c3cc(O)ccc3oc12
8.88	AttenGpKa training set	-1	-2	COc1c(O)ccc2oc3ccc([O-])cc3c(=O)c12,COc1c([O-])ccc2oc3ccc(O)cc3c(=O)c12	COc1c([O-])ccc2oc3ccc([O-])cc3c(=O)c12	mol29683	COc1c(O)ccc2oc3ccc(O)cc3c(=O)c12
9.8	AttenGpKa training set	0	-1	Cn1c(=O)[nH]cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O	Cn1c(=O)[nH]cc([C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2O)c1=O,Cn1c(=O)[nH]cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[O-])c1=O,Cn1c(=O)[nH]cc([C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2O)c1=O,Cn1c(=O)[n-]cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O	mol29684	Cn1c(=O)[nH]cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O
9.6	AttenGpKa training set	0	-1	Cn1cc([C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O	Cn1cc([C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[n-]c1=O,Cn1cc([C@@H]2C[C@H](CO)[C@@H](O)[C@H]2[O-])c(=O)[nH]c1=O,Cn1cc([C@@H]2C[C@H](CO)[C@@H]([O-])[C@H]2O)c(=O)[nH]c1=O,Cn1cc([C@@H]2C[C@H](C[O-])[C@@H](O)[C@H]2O)c(=O)[nH]c1=O	mol29685	Cn1cc([C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
9.33	AttenGpKa training set	0	-1	O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1CO	O=c1[nH]c(=O)n([C@H]2C[C@H]([O-])[C@@H](CO)O2)cc1CO,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](C[O-])O2)cc1CO,O=c1[n-]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1CO,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C[O-]	mol29686	O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1CO
6.29	AttenGpKa training set	1	0	O=c1[nH]ncc(NCC[NH+]2CCOCC2)c1Cl,O=c1[nH][nH+]cc(NCCN2CCOCC2)c1Cl,[OH+]=c1[nH]ncc(NCCN2CCOCC2)c1Cl,O=c1[nH]ncc([NH2+]CCN2CCOCC2)c1Cl	O=c1[nH]ncc(NCCN2CCOCC2)c1Cl	mol29687	O=c1[nH]ncc(NCCN2CCOCC2)c1Cl
10.5	AttenGpKa training set	0	-1	O=c1[nH]ncc(NCCN2CCOCC2)c1Cl	O=c1[nH]ncc([N-]CCN2CCOCC2)c1Cl,O=c1[n-]ncc(NCCN2CCOCC2)c1Cl	mol29687	O=c1[nH]ncc(NCCN2CCOCC2)c1Cl
4.19	AttenGpKa training set	1	0	Clc1ccc(CNc2[nH+]cnc3nc[nH]c23)cc1,Clc1ccc(C[NH2+]c2ncnc3nc[nH]c23)cc1,Clc1ccc(CNc2ncnc3[nH+]c[nH]c23)cc1,Clc1ccc(CNc2nc[nH+]c3nc[nH]c23)cc1	Clc1ccc(CNc2ncnc3nc[nH]c23)cc1	mol29688	Clc1ccc(CNc2ncnc3nc[nH]c23)cc1
9.51	AttenGpKa training set	0	-1	Clc1ccc(CNc2ncnc3nc[nH]c23)cc1	Clc1ccc(C[N-]c2ncnc3nc[nH]c23)cc1,Clc1ccc(CNc2ncnc3nc[n-]c23)cc1	mol29688	Clc1ccc(CNc2ncnc3nc[nH]c23)cc1
4.3	AttenGpKa training set	1	0	Clc1ccccc1CNc1nc[nH+]c2nc[nH]c12,Clc1ccccc1C[NH2+]c1ncnc2nc[nH]c12,Clc1ccccc1CNc1ncnc2[nH+]c[nH]c12,Clc1ccccc1CNc1[nH+]cnc2nc[nH]c12	Clc1ccccc1CNc1ncnc2nc[nH]c12	mol29689	Clc1ccccc1CNc1ncnc2nc[nH]c12
9.65	AttenGpKa training set	0	-1	Clc1ccccc1CNc1ncnc2nc[nH]c12	Clc1ccccc1CNc1ncnc2nc[n-]c12,Clc1ccccc1C[N-]c1ncnc2nc[nH]c12	mol29689	Clc1ccccc1CNc1ncnc2nc[nH]c12
4.27	AttenGpKa training set	1	0	Clc1cccc(CNc2[nH+]cnc3nc[nH]c23)c1,Clc1cccc(C[NH2+]c2ncnc3nc[nH]c23)c1,Clc1cccc(CNc2ncnc3[nH+]c[nH]c23)c1,Clc1cccc(CNc2nc[nH+]c3nc[nH]c23)c1	Clc1cccc(CNc2ncnc3nc[nH]c23)c1	mol29690	Clc1cccc(CNc2ncnc3nc[nH]c23)c1
9.6	AttenGpKa training set	0	-1	Clc1cccc(CNc2ncnc3nc[nH]c23)c1	Clc1cccc(C[N-]c2ncnc3nc[nH]c23)c1,Clc1cccc(CNc2ncnc3nc[n-]c23)c1	mol29690	Clc1cccc(CNc2ncnc3nc[nH]c23)c1
6.1	AttenGpKa training set	0	-1	[NH3+]c1c(C(=O)[O-])ncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1c(C(=O)[O-])[nH+]cn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1c(C(=O)O)ncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	[NH-]c1c(C(=O)O)ncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1c(C(=O)[O-])ncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1c(C(=O)O)ncn1[C@@H]1O[C@H](CO)[C@@H]([O-])[C@H]1O,Nc1c(C(=O)O)ncn1[C@@H]1O[C@H](C[O-])[C@@H](O)[C@H]1O,Nc1c(C(=O)O)ncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1[O-]	mol29691	Nc1c(C(=O)O)ncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
3.0	AttenGpKa training set	1	0	[NH3+]c1c(C(=O)O)ncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1c(C(=O)O)ncn1[C@@H]1O[C@H](CO)[C@@H]([OH2+])[C@H]1O,Nc1c(C(O)=[OH+])ncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1c(C(=O)O)ncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1[OH2+],Nc1c(C(=O)O)ncn1[C@@H]1O[C@H](C[OH2+])[C@@H](O)[C@H]1O,[NH3+]c1c(C(=O)[O-])[nH+]cn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1c(C(=O)O)[nH+]cn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	[NH3+]c1c(C(=O)[O-])ncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1c(C(=O)[O-])[nH+]cn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1c(C(=O)O)ncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol29691	Nc1c(C(=O)O)ncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
8.05	AttenGpKa training set	1	0	CSc1nc(N)c(C(=[OH+])NC(=N)N)nc1Cl,CSc1nc(N)c(C(=O)NC(=N)N)[nH+]c1Cl,CSc1nc(N)c(C(=O)NC(N)=[NH2+])nc1Cl,CSc1nc([NH3+])c(C(=O)NC(=N)N)nc1Cl,CSc1[nH+]c(N)c(C(=O)NC(=N)N)nc1Cl	CSc1nc(N)c(C(=O)NC(=N)N)nc1Cl	mol29692	CSc1nc(N)c(C(=O)NC(=N)N)nc1Cl
4.64	AttenGpKa training set	1	0	Nc1ccc(O)c(-c2[nH+]c3cc(Cl)ccc3o2)c1,[NH3+]c1ccc(O)c(-c2nc3cc(Cl)ccc3o2)c1,[NH3+]c1ccc([O-])c(-c2[nH+]c3cc(Cl)ccc3o2)c1	Nc1ccc(O)c(-c2nc3cc(Cl)ccc3o2)c1,Nc1ccc([O-])c(-c2[nH+]c3cc(Cl)ccc3o2)c1,[NH3+]c1ccc([O-])c(-c2nc3cc(Cl)ccc3o2)c1	mol21722	Nc1ccc(O)c(-c2nc3cc(Cl)ccc3o2)c1
9.81	AttenGpKa training set	0	-1	Nc1ccc(O)c(-c2nc3cc(Cl)ccc3o2)c1,Nc1ccc([O-])c(-c2[nH+]c3cc(Cl)ccc3o2)c1,[NH3+]c1ccc([O-])c(-c2nc3cc(Cl)ccc3o2)c1	Nc1ccc([O-])c(-c2nc3cc(Cl)ccc3o2)c1	mol21722	Nc1ccc(O)c(-c2nc3cc(Cl)ccc3o2)c1
4.05	AttenGpKa training set	0	-1	C[C@H](C(=O)O)c1ccc(C(=O)c2cccs2)cc1	C[C@H](C(=O)[O-])c1ccc(C(=O)c2cccs2)cc1	mol365	CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1
9.79	AttenGpKa training set	1	0	CCC[NH+](CCC)CCc1cccc2c1CC(=O)N2,CCCN(CCC)CCc1cccc2c1CC(=[OH+])N2	CCCN(CCC)CCc1cccc2c1CC(=O)N2	mol29693	CCCN(CCC)CCc1cccc2c1CC(=O)N2
12.03	AttenGpKa training set	0	-1	Cc1cc(C(C)(C)C)c([O-])c(C)c1CC1=[NH+]CCN1,Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1	Cc1cc(C(C)(C)C)c(O)c(C)c1[CH-]C1=NCCN1,Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCC[N-]1,Cc1cc(C(C)(C)C)c([O-])c(C)c1CC1=NCCN1	mol29694	Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1
10.62	AttenGpKa training set	1	0	Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=[NH+]CCN1	Cc1cc(C(C)(C)C)c([O-])c(C)c1CC1=[NH+]CCN1,Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1	mol29694	Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1
10.61	AttenGpKa training set	1	0	Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=[NH+]CCN1	Cc1cc(C(C)(C)C)c([O-])c(C)c1CC1=[NH+]CCN1,Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1	mol29694	Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1
9.95	AttenGpKa training set	1	0	CCC[C@H](C)CNCCc1cccc2c1CC(=[OH+])N2,CCC[C@H](C)C[NH2+]CCc1cccc2c1CC(=O)N2	CCC[C@H](C)CNCCc1cccc2c1CC(=O)N2	mol29695	CCCC(C)CNCCc1cccc2c1CC(=O)N2
6.61	AttenGpKa training set	0	-1	C[C@H]1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23	C[C@H]1CCc2cc(F)cc3c(=O)c(C(=O)[O-])cn1c23	mol49	CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23
10.92	AttenGpKa training set	-1	-2	CC(C)[C@]1(C)N=C(c2ncccc2C(=O)O)[N-]C1=O,CC(C)[C@]1(C)N=C(c2ncccc2C(=O)[O-])NC1=O	CC(C)[C@]1(C)N=C(c2ncccc2C(=O)[O-])[N-]C1=O	mol29696	CC(C)C1(C)N=C(c2ncccc2C(=O)O)NC1=O
3.595	AttenGpKa training set	0	-1	CC(C)[C@]1(C)N=C(c2ncccc2C(=O)O)NC1=O,CC(C)[C@]1(C)[NH+]=C(c2ncccc2C(=O)[O-])NC1=O,CC(C)[C@]1(C)N=C(c2[nH+]cccc2C(=O)[O-])NC1=O	CC(C)[C@]1(C)N=C(c2ncccc2C(=O)O)[N-]C1=O,CC(C)[C@]1(C)N=C(c2ncccc2C(=O)[O-])NC1=O	mol29696	CC(C)C1(C)N=C(c2ncccc2C(=O)O)NC1=O
1.73	AttenGpKa training set	1	0	CC(C)[C@]1(C)[NH+]=C(c2[nH+]cccc2C(=O)[O-])NC1=O,CC(C)[C@]1(C)[NH+]=C(c2ncccc2C(=O)O)NC1=O,CC(C)[C@]1(C)N=C(c2[nH+]cccc2C(=O)O)NC1=O,CC(C)[C@]1(C)N=C(c2ncccc2C(=O)O)NC1=[OH+],CC(C)[C@]1(C)N=C(c2ncccc2C(O)=[OH+])NC1=O	CC(C)[C@]1(C)N=C(c2ncccc2C(=O)O)NC1=O,CC(C)[C@]1(C)[NH+]=C(c2ncccc2C(=O)[O-])NC1=O,CC(C)[C@]1(C)N=C(c2[nH+]cccc2C(=O)[O-])NC1=O	mol29696	CC(C)C1(C)N=C(c2ncccc2C(=O)O)NC1=O
3.36	AttenGpKa training set	2	1	C[NH+](C)CCN(Cc1cccs1)c1cccc[nH+]1,CN(C)CC[NH+](Cc1cccs1)c1cccc[nH+]1,C[NH+](C)CC[NH+](Cc1cccs1)c1ccccn1	C[NH+](C)CCN(Cc1cccs1)c1ccccn1,CN(C)CCN(Cc1cccs1)c1cccc[nH+]1,CN(C)CC[NH+](Cc1cccs1)c1ccccn1	mol29697	CN(C)CCN(Cc1cccs1)c1ccccn1
8.57	AttenGpKa training set	1	0	C[NH+](C)CCN(Cc1cccs1)c1ccccn1,CN(C)CCN(Cc1cccs1)c1cccc[nH+]1,CN(C)CC[NH+](Cc1cccs1)c1ccccn1	CN(C)CCN(Cc1cccs1)c1ccccn1	mol29697	CN(C)CCN(Cc1cccs1)c1ccccn1
8.11	AttenGpKa training set	1	0	C[NH+]1CCC2=C(C1)[C@@H](c1ccccc1)c1ccccc12	CN1CCC2=C(C1)[C@@H](c1ccccc1)c1ccccc12	mol5031	CN1CCC2=C(C1)C(c1ccccc1)c1ccccc12
8.45	AttenGpKa training set	1	0	CCOC(=[OH+])[C@]1(c2ccccc2)CCCN(C)CC1,CCOC(=O)[C@]1(c2ccccc2)CCC[NH+](C)CC1	CCOC(=O)[C@]1(c2ccccc2)CCCN(C)CC1	mol29698	CCOC(=O)C1(c2ccccc2)CCCN(C)CC1
8.7	AttenGpKa training set	1	0	CCC(=O)O[C@@]1(c2ccccc2)CC[NH+](C)C[C@H]1C	CCC(=O)O[C@@]1(c2ccccc2)CCN(C)C[C@H]1C	mol15480	CCC(=O)O[C@@]1(c2ccccc2)CCN(C)C[C@H]1C
0.8	AttenGpKa training set	1	0	CSc1nc2c(O)c3cc(C)ccc3[nH+]c2s1,CSc1[nH+]c2c(O)c3cc(C)ccc3nc2s1,CSc1[nH+]c2c([O-])c3cc(C)ccc3[nH+]c2s1	CSc1[nH+]c2c([O-])c3cc(C)ccc3nc2s1,CSc1nc2c(O)c3cc(C)ccc3nc2s1,CSc1nc2c([O-])c3cc(C)ccc3[nH+]c2s1	mol17940	CSc1nc2c(O)c3cc(C)ccc3nc2s1
4.6	AttenGpKa training set	0	-1	CSc1[nH+]c2c([O-])c3cc(C)ccc3nc2s1,CSc1nc2c(O)c3cc(C)ccc3nc2s1,CSc1nc2c([O-])c3cc(C)ccc3[nH+]c2s1	CSc1nc2c([O-])c3cc(C)ccc3nc2s1	mol17940	CSc1nc2c(O)c3cc(C)ccc3nc2s1
9.9	AttenGpKa training set	0	-1	CSc1[nH+]c2c([O-])c3cc(C)ccc3nc2s1,CSc1nc2c(O)c3cc(C)ccc3nc2s1,CSc1nc2c([O-])c3cc(C)ccc3[nH+]c2s1	CSc1nc2c([O-])c3cc(C)ccc3nc2s1	mol17940	CSc1nc2c(O)c3cc(C)ccc3nc2s1
7.9	AttenGpKa training set	0	-1	O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Cl	O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](C[O-])O2)cc1Cl,O=c1[n-]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Cl,O=c1[nH]c(=O)n([C@H]2C[C@H]([O-])[C@@H](CO)O2)cc1Cl	mol29699	O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1Cl
5.04	AttenGpKa training set	0	-1	CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3,CCn1[nH+]c(C(=O)[O-])c(=O)c2cc3c(cc21)OCO3	CCn1nc(C(=O)[O-])c(=O)c2cc3c(cc21)OCO3	mol368	CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3
8.3	AttenGpKa training set	0	-1	C=CC[C@]1([C@H](C)C#CCC)C(=O)NC(=O)N(C)C1=O	C=CC[C@]1([C@H](C)C#CCC)C(=O)[N-]C(=O)N(C)C1=O	mol20988	C=CCC1(C(C)C#CCC)C(=O)NC(=O)N(C)C1=O
5.92	AttenGpKa training set	1	0	O=C1C=CC[C@@H]2[C@H]3CCC[N@+]4(O)CCC[C@@H](CN12)[C@@H]34	O=C1C=CC[C@@H]2[C@H]3CCC[N@+]4([O-])CCC[C@@H](CN12)[C@@H]34	mol29700	O=C1C=CC[C@@H]2[C@H]3CCC[N@+]4(O)CCC[C@@H](CN12)[C@@H]34
10.1	AttenGpKa training set	1	0	C[NH2+]CCC=C1c2ccccc2CCc2ccccc21	CNCCC=C1c2ccccc2CCc2ccccc21	mol119	CNCCC=C1c2ccccc2CCc2ccccc21
8.48	AttenGpKa training set	1	0	CCCCNc1ccc(C(=O)OCC[NH+](C)C)cc1,CCCC[NH2+]c1ccc(C(=O)OCCN(C)C)cc1	CCCCNc1ccc(C(=O)OCCN(C)C)cc1	mol72	CCCCNc1ccc(C(=O)OCCN(C)C)cc1
2.24	AttenGpKa training set	2	1	CCCC[NH2+]c1ccc(C(=O)OCC[NH+](C)C)cc1	CCCCNc1ccc(C(=O)OCC[NH+](C)C)cc1,CCCC[NH2+]c1ccc(C(=O)OCCN(C)C)cc1	mol72	CCCCNc1ccc(C(=O)OCCN(C)C)cc1
5.77	AttenGpKa training set	1	0	O=C1CCC[C@@H]2[C@H]3CCC[N@+]4(O)CCC[C@@H](CN12)[C@@H]34	O=C1CCC[C@@H]2[C@H]3CCC[N@+]4([O-])CCC[C@@H](CN12)[C@@H]34	mol29701	O=C1CCC[C@@H]2[C@H]3CCC[N+]4(O)CCC[C@@H](CN12)[C@@H]34
10.16	AttenGpKa training set	-1	-2	CC(=O)C(=Cc1cc(O)c([O-])c([N+](=O)[O-])c1)C(C)=O,CC(=O)C(=Cc1cc([O-])c(O)c([N+](=O)[O-])c1)C(C)=O,[CH2-]C(=O)C(=Cc1cc(O)c(O)c([N+](=O)[O-])c1)C(C)=O	CC(=O)C(=Cc1cc([O-])c([O-])c([N+](=O)[O-])c1)C(C)=O,[CH2-]C(=O)C(=Cc1cc([O-])c(O)c([N+](=O)[O-])c1)C(C)=O,[CH2-]C(=O)C(=Cc1cc(O)c(O)c([N+](=O)[O-])c1)C([CH2-])=O,[CH2-]C(=O)C(=Cc1cc(O)c([O-])c([N+](=O)[O-])c1)C(C)=O	mol29702	CC(=O)C(=Cc1cc(O)c(O)c([N+](=O)[O-])c1)C(C)=O
4.69	AttenGpKa training set	0	-1	CC(=O)C(=Cc1cc(O)c(O)c([N+](=O)[O-])c1)C(C)=O	CC(=O)C(=Cc1cc(O)c([O-])c([N+](=O)[O-])c1)C(C)=O,CC(=O)C(=Cc1cc([O-])c(O)c([N+](=O)[O-])c1)C(C)=O,[CH2-]C(=O)C(=Cc1cc(O)c(O)c([N+](=O)[O-])c1)C(C)=O	mol29702	CC(=O)C(=Cc1cc(O)c(O)c([N+](=O)[O-])c1)C(C)=O
3.13	AttenGpKa training set	1	0	CCCSc1ccc2[nH+]c(NC(=O)OC)[nH]c2c1	CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1	mol507	CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1
9.77	AttenGpKa training set	0	-1	CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1	CCCSc1ccc2nc(NC(=O)OC)[n-]c2c1	mol507	CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1
7.79	AttenGpKa training set	1	0	c1ccc(C[NH+](CC2=NCCN2)c2ccccc2)cc1,c1ccc(CN(CC2=[NH+]CCN2)c2ccccc2)cc1	c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1	mol3927	c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
9.74	AttenGpKa training set	1	0	c1ccc(C[NH+](CC2=NCCN2)c2ccccc2)cc1,c1ccc(CN(CC2=[NH+]CCN2)c2ccccc2)cc1	c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1	mol3927	c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
9.5	AttenGpKa training set	1	0	C=CCOc1ccccc1OC[C@@H](O)C[NH2+]C(C)C	C=CCOc1ccccc1OC[C@@H](O)CNC(C)C	mol106	C=CCOc1ccccc1OCC(O)CNC(C)C
0.5	AttenGpKa training set	1	0	CSc1nc2c(O)c3cc(F)ccc3[nH+]c2s1,CSc1[nH+]c2c([O-])c3cc(F)ccc3[nH+]c2s1,CSc1[nH+]c2c(O)c3cc(F)ccc3nc2s1	CSc1nc2c(O)c3cc(F)ccc3nc2s1,CSc1[nH+]c2c([O-])c3cc(F)ccc3nc2s1,CSc1nc2c([O-])c3cc(F)ccc3[nH+]c2s1	mol17948	CSc1nc2c(O)c3cc(F)ccc3nc2s1
5.7	AttenGpKa training set	0	-1	CSc1nc2c(O)c3cc(F)ccc3nc2s1,CSc1[nH+]c2c([O-])c3cc(F)ccc3nc2s1,CSc1nc2c([O-])c3cc(F)ccc3[nH+]c2s1	CSc1nc2c([O-])c3cc(F)ccc3nc2s1	mol17948	CSc1nc2c(O)c3cc(F)ccc3nc2s1
10.5	AttenGpKa training set	0	-1	CSc1nc2c(O)c3cc(F)ccc3nc2s1,CSc1[nH+]c2c([O-])c3cc(F)ccc3nc2s1,CSc1nc2c([O-])c3cc(F)ccc3[nH+]c2s1	CSc1nc2c([O-])c3cc(F)ccc3nc2s1	mol17948	CSc1nc2c(O)c3cc(F)ccc3nc2s1
3.48	AttenGpKa training set	0	-1	Nc1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1,[NH3+]c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)O)cc1,[NH3+]c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)[O-])cc1	Nc1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)[O-])cc1,[NH3+]c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1,Nc1ccc(C(=O)[N-][C@H](CCC(=O)O)C(=O)O)cc1,Nc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)O)cc1	mol29703	Nc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
2.73	AttenGpKa training set	0	-1	Nc1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1,[NH3+]c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)O)cc1,[NH3+]c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)[O-])cc1	Nc1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)[O-])cc1,[NH3+]c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1,Nc1ccc(C(=O)[N-][C@H](CCC(=O)O)C(=O)O)cc1,Nc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)O)cc1	mol29703	Nc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
12.38	AttenGpKa training set	0	-1	Nc1nccc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	Nc1nccc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1[O-],Nc1nccc2c1ncn2[C@@H]1O[C@H](CO)[C@@H]([O-])[C@H]1O,[NH-]c1nccc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1nccc2c1ncn2[C@@H]1O[C@H](C[O-])[C@@H](O)[C@H]1O	mol29704	Nc1nccc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
9.5	AttenGpKa training set	1	0	CC(=O)Nc1ccc(OC[C@@H](O)C[NH2+]C(C)C)cc1	CC(=O)Nc1ccc(OC[C@@H](O)CNC(C)C)cc1	mol17595	CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1
9.525	AttenGpKa training set	1	0	CC(C)[NH2+]C[C@@H](O)COc1ccc(CC(N)=O)cc1	CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1	mol102	CC(C)NCC(O)COc1ccc(CC(N)=O)cc1
10.22	AttenGpKa training set	1	0	CNCCC[NH+]1c2ccccc2CCc2ccccc21,C[NH2+]CCCN1c2ccccc2CCc2ccccc21	CNCCCN1c2ccccc2CCc2ccccc21	mol120	CNCCCN1c2ccccc2CCc2ccccc21
1.8	AttenGpKa training set	1	0	Cc1noc(NS(=O)(=O)c2ccc([NH3+])cc2)c1C,Cc1[nH+]oc(NS(=O)(=O)c2ccc(N)cc2)c1C,Cc1noc([NH2+]S(=O)(=O)c2ccc(N)cc2)c1C	Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C	mol14991	Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C
5.333333333	AttenGpKa training set	0	-1	Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C	Cc1noc([N-]S(=O)(=O)c2ccc(N)cc2)c1C	mol14991	Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C
9.6	AttenGpKa training set	0	-1	""	""	mol29705	Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
8.54	AttenGpKa training set	0	-1	CC(=O)Nc1nc2c(ncn2COCCO)c(=O)[nH]1	CC(=O)Nc1nc2c(ncn2COCCO)c(=O)[n-]1,CC(=O)[N-]c1nc2c(ncn2COCCO)c(=O)[nH]1,CC(=O)Nc1nc2c(ncn2COCC[O-])c(=O)[nH]1	mol29706	CC(=O)Nc1nc2c(ncn2COCCO)c(=O)[nH]1
2.3	AttenGpKa training set	1	0	Nc1nc2c([nH+]cn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1,Nc1[nH]c(=O)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2[nH+]1,Nc1nc2c(ncn2[C@H]2C[C@H]([OH2+])[C@@H](CO)O2)c(=O)[nH]1,[NH3+]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=[OH+])[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](C[OH2+])O2)c(=O)[nH]1	Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1	mol29707	Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1
9.24	AttenGpKa training set	0	-1	Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1	Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2C[C@H]([O-])[C@@H](CO)O2)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](C[O-])O2)c(=O)[nH]1	mol29707	Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1
-1.4	AttenGpKa training set	2	1	Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol5498	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
3.8	AttenGpKa training set	1	0	Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol5498	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
12.35	AttenGpKa training set	0	-1	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1[O-],Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H]([O-])[C@H]1O,[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[O-])[C@@H](O)[C@H]1O	mol5498	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
7.0	AttenGpKa training set	1	0	C[NH+]1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3	CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3,C[NH+]1CCc2cccc3c2[C@H]1Cc1ccc(O)c([O-])c1-3,C[NH+]1CCc2cccc3c2[C@H]1Cc1ccc([O-])c(O)c1-3	mol1984	CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3
8.92	AttenGpKa training set	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
9.62	AttenGpKa training set	0	-1	COCCNCCn1cnc2c1c(=O)[nH]c(=O)n2C	COCCNCCn1cnc2c1c(=O)[n-]c(=O)n2C	mol29708	COCCNCCn1cnc2c1c(=O)[nH]c(=O)n2C
12.5	AttenGpKa training set	-1	-2	[O-]C[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,[O-][C@H]1[C@@H](O)[C@H](n2cnc3c(O)ncnc32)O[C@@H]1CO,[O-][C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(O)ncnc21,[O-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	[O-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1[O-],[O-]C[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1O,[O-]C[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H]([O-])[C@@H]1O,[O-][C@@H]1[C@H]([O-])[C@@H](CO)O[C@H]1n1cnc2c(O)ncnc21,[O-]C[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1[O-],[O-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H]([O-])[C@H]1O	mol29709	OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O
1.2	AttenGpKa training set	1	0	OC[C@H]1O[C@@H](n2cnc3c(O)[nH+]cnc32)[C@H](O)[C@@H]1O,OC[C@H]1O[C@@H](n2c[nH+]c3c(O)ncnc32)[C@H](O)[C@@H]1O,OC[C@H]1O[C@@H](n2cnc3c([OH2+])ncnc32)[C@H](O)[C@@H]1O,OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1[OH2+],Oc1ncnc2c1ncn2[C@@H]1O[C@H](C[OH2+])[C@@H](O)[C@H]1O,OC[C@H]1O[C@@H](n2cnc3c(O)nc[nH+]c32)[C@H](O)[C@@H]1O,OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H]([OH2+])[C@@H]1O,[O-]c1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	[O-]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,[O-]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol29709	OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O
8.8	AttenGpKa training set	0	-1	[O-]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,[O-]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	[O-]C[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,[O-][C@H]1[C@@H](O)[C@H](n2cnc3c(O)ncnc32)O[C@@H]1CO,[O-][C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(O)ncnc21,[O-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol29709	OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O
7.733333333	AttenGpKa training set	0	-1	O=S(=O)([O-])C[C@H](O)CN1CC[NH+](CCO)CC1,O=S(=O)(O)C[C@H](O)CN1CCN(CCO)CC1,O=S(=O)([O-])C[C@H](O)C[NH+]1CCN(CCO)CC1	O=S(=O)(O)C[C@H](O)CN1CCN(CC[O-])CC1,O=S(=O)([O-])C[C@H](O)CN1CCN(CCO)CC1,O=S(=O)(O)C[C@H]([O-])CN1CCN(CCO)CC1	mol29710	O=S(=O)(O)CC(O)CN1CCN(CCO)CC1
3.3	AttenGpKa training set	1	0	C[NH+]1C[C@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21	C[NH+]1C[C@H](C(=O)[O-])C=C2c3cccc4[nH]cc(c34)C[C@H]21,CN1C[C@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21	mol5199	CN1C[C@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21
7.8	AttenGpKa training set	0	-1	C[NH+]1C[C@H](C(=O)[O-])C=C2c3cccc4[nH]cc(c34)C[C@H]21,CN1C[C@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21	CN1C[C@H](C(=O)[O-])C=C2c3cccc4[nH]cc(c34)C[C@H]21,CN1C[C@H](C(=O)O)C=C2c3cccc4[n-]cc(c34)C[C@H]21	mol5199	CN1C[C@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21
3.4	AttenGpKa training set	1	0	C[NH+]1C[C@@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21	C[NH+]1C[C@@H](C(=O)[O-])C=C2c3cccc4[nH]cc(c34)C[C@H]21,CN1C[C@@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21	mol5196	CN1C[C@@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21
8.4	AttenGpKa training set	0	-1	C[NH+]1C[C@@H](C(=O)[O-])C=C2c3cccc4[nH]cc(c34)C[C@H]21,CN1C[C@@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21	CN1C[C@@H](C(=O)[O-])C=C2c3cccc4[nH]cc(c34)C[C@H]21,CN1C[C@@H](C(=O)O)C=C2c3cccc4[n-]cc(c34)C[C@H]21	mol5196	CN1C[C@@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21
7.44	AttenGpKa training set	0	-1	CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1	CC/C(=C(/CC)c1ccc(O)cc1)c1ccc([O-])cc1	mol29711	CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1
10.15	AttenGpKa training set	0	-1	CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1	CC/C(=C(/CC)c1ccc(O)cc1)c1ccc([O-])cc1	mol29711	CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1
8.4	AttenGpKa training set	1	0	Cc1ccccc1[C@@H](OCC[NH+](C)C)c1ccccc1	Cc1ccccc1[C@@H](OCCN(C)C)c1ccccc1	mol16585	Cc1ccccc1C(OCCN(C)C)c1ccccc1
7.6	AttenGpKa training set	0	-1	O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12	O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc([O-])c12,O=c1cc(-c2ccc([O-])cc2)oc2cc(O)cc(O)c12,O=c1cc(-c2ccc(O)cc2)oc2cc([O-])cc(O)c12	mol29713	O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
9.35	AttenGpKa training set	-1	-2	O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc([O-])c12,O=c1cc(-c2ccc([O-])cc2)oc2cc(O)cc(O)c12,O=c1cc(-c2ccc(O)cc2)oc2cc([O-])cc(O)c12	O=c1cc(-c2ccc([O-])cc2)oc2cc(O)cc([O-])c12,O=c1cc(-c2ccc([O-])cc2)oc2cc([O-])cc(O)c12,O=c1cc(-c2ccc(O)cc2)oc2cc([O-])cc([O-])c12	mol29713	O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
7.025	AttenGpKa training set	0	-1	O=c1c(O)c(-c2ccccc2)oc2cc(O)cc(O)c12	O=c1c(O)c(-c2ccccc2)oc2cc(O)cc([O-])c12,O=c1c(O)c(-c2ccccc2)oc2cc([O-])cc(O)c12,O=c1c([O-])c(-c2ccccc2)oc2cc(O)cc(O)c12	mol29714	O=c1c(O)c(-c2ccccc2)oc2cc(O)cc(O)c12
9.47	AttenGpKa training set	-2	-3	O=c1c([O-])c(-c2ccccc2)oc2cc(O)cc([O-])c12,O=c1c(O)c(-c2ccccc2)oc2cc([O-])cc([O-])c12,O=c1c([O-])c(-c2ccccc2)oc2cc([O-])cc(O)c12	O=c1c([O-])c(-c2ccccc2)oc2cc([O-])cc([O-])c12	mol29714	O=c1c(O)c(-c2ccccc2)oc2cc(O)cc(O)c12
5.0	AttenGpKa training set	1	0	Nc1ncccc1C(=[OH+])Nc1nc2ccccc2s1,Nc1[nH+]cccc1C(=O)Nc1nc2ccccc2s1,Nc1ncccc1C(=O)Nc1[nH+]c2ccccc2s1,[NH3+]c1ncccc1C(=O)Nc1nc2ccccc2s1	Nc1ncccc1C(=O)Nc1nc2ccccc2s1	mol29715	Nc1ncccc1C(=O)Nc1nc2ccccc2s1
7.87	AttenGpKa training set	0	-1	Nc1ncccc1C(=O)Nc1nc2ccccc2s1	[NH-]c1ncccc1C(=O)Nc1nc2ccccc2s1,Nc1ncccc1C(=O)[N-]c1nc2ccccc2s1	mol29715	Nc1ncccc1C(=O)Nc1nc2ccccc2s1
3.42	AttenGpKa training set	0	-1	O=C(O)[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O	O=C(O)[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H]([O-])[C@@H]1O,O=C([O-])[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C-]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C(O)[C@H]1O[C@@H](Oc2ccccc2)[C@H]([O-])[C@@H](O)[C@@H]1O	mol29716	O=C(O)[C@H]1OC(Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
8.07	AttenGpKa training set	0	-1	COc1cccc([C@@H]2Nc3ccccc3C(=O)N2O)c1,COc1cccc([C@@H]2[NH2+]c3ccccc3C(=O)N2[O-])c1	COc1cccc([C@@H]2Nc3ccccc3C(=O)N2[O-])c1,COc1cccc([C@@H]2[N-]c3ccccc3C(=O)N2O)c1	mol29717	COc1cccc(C2Nc3ccccc3C(=O)N2O)c1
9.0	AttenGpKa training set	1	0	CCN(CC)CCOC(=O)c1ccc([NH3+])cc1Cl,CC[NH+](CC)CCOC(=O)c1ccc(N)cc1Cl	CCN(CC)CCOC(=O)c1ccc(N)cc1Cl	mol411	CCN(CC)CCOC(=O)c1ccc(N)cc1Cl
3.6	AttenGpKa training set	1	0	CN1CC[C@H](C(O)=[OH+])[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,C[NH+]1CC[C@H](C(=O)O)[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21	CN1CC[C@H](C(=O)O)[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,C[NH+]1CC[C@H](C(=O)[O-])[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21	mol29718	CN1CC[C@H](C(=O)O)C2c3cccc4[nH]cc(c34)C[C@H]21
8.6	AttenGpKa training set	0	-1	CN1CC[C@H](C(=O)O)[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,C[NH+]1CC[C@H](C(=O)[O-])[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21	CN1CC[C@H](C(=O)[O-])[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,CN1CC[C@H](C(=O)O)[C@@H]2c3cccc4[n-]cc(c34)C[C@H]21	mol29718	CN1CC[C@H](C(=O)O)C2c3cccc4[nH]cc(c34)C[C@H]21
3.6	AttenGpKa training set	1	0	C[NH+]1[C@@H]2Cc3c[nH]c4cccc(c34)[C@@H]2CC[C@H]1C(=O)O,CN1[C@@H]2Cc3c[nH]c4cccc(c34)[C@@H]2CC[C@H]1C(O)=[OH+]	C[NH+]1[C@@H]2Cc3c[nH]c4cccc(c34)[C@@H]2CC[C@H]1C(=O)[O-],CN1[C@@H]2Cc3c[nH]c4cccc(c34)[C@@H]2CC[C@H]1C(=O)O	mol29719	CN1[C@@H]2Cc3c[nH]c4cccc(c34)C2CC[C@H]1C(=O)O
8.3	AttenGpKa training set	0	-1	C[NH+]1[C@@H]2Cc3c[nH]c4cccc(c34)[C@@H]2CC[C@H]1C(=O)[O-],CN1[C@@H]2Cc3c[nH]c4cccc(c34)[C@@H]2CC[C@H]1C(=O)O	CN1[C@@H]2Cc3c[nH]c4cccc(c34)[C@@H]2CC[C@H]1C(=O)[O-],CN1[C@@H]2Cc3c[n-]c4cccc(c34)[C@@H]2CC[C@H]1C(=O)O	mol29719	CN1[C@@H]2Cc3c[nH]c4cccc(c34)C2CC[C@H]1C(=O)O
9.12	AttenGpKa training set	1	0	COc1ccc2c(c1)[C@]13CCCC[C@H]1[C@H](C2)[NH+](C)CC3	COc1ccc2c(c1)[C@]13CCCC[C@H]1[C@H](C2)N(C)CC3	mol29720	COc1ccc2c(c1)[C@]13CCCC[C@H]1[C@H](C2)N(C)CC3
9.23	AttenGpKa training set	0	-1	COc1ccc2oc3c(O)c(OC)ccc3c(=O)c2c1	COc1ccc2oc3c([O-])c(OC)ccc3c(=O)c2c1	mol29721	COc1ccc2oc3c(O)c(OC)ccc3c(=O)c2c1
9.17	AttenGpKa training set	0	-1	COc1ccc2oc3ccc(O)c(OC)c3c(=O)c2c1	COc1ccc2oc3ccc([O-])c(OC)c3c(=O)c2c1	mol29722	COc1ccc2oc3ccc(O)c(OC)c3c(=O)c2c1
9.28	AttenGpKa training set	0	-1	COc1ccc(OC)c2c(=O)c3cc(O)ccc3oc12	COc1ccc(OC)c2c(=O)c3cc([O-])ccc3oc12	mol29723	COc1ccc(OC)c2c(=O)c3cc(O)ccc3oc12
6.7	AttenGpKa training set	-1	-2	O=C1[CH-][C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21,O=C1C[C@@H](c2ccc(O)cc2)Oc2cc([O-])cc(O)c21,O=C1C[C@@H](c2ccc([O-])cc2)Oc2cc(O)cc(O)c21,O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc([O-])c21	O=C1[CH-][C@@H](c2ccc(O)cc2)Oc2cc([O-])cc(O)c21,O=C1[CH-][C@@H](c2ccc(O)cc2)Oc2cc(O)cc([O-])c21,O=C1C[C@@H](c2ccc([O-])cc2)Oc2cc(O)cc([O-])c21,O=C1[CH-][C@@H](c2ccc([O-])cc2)Oc2cc(O)cc(O)c21,O=C1C[C@@H](c2ccc([O-])cc2)Oc2cc([O-])cc(O)c21,O=C1C[C@@H](c2ccc(O)cc2)Oc2cc([O-])cc([O-])c21	mol29724	O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21
9.1	AttenGpKa training set	-2	-3	O=C1[CH-][C@@H](c2ccc(O)cc2)Oc2cc([O-])cc(O)c21,O=C1[CH-][C@@H](c2ccc(O)cc2)Oc2cc(O)cc([O-])c21,O=C1C[C@@H](c2ccc([O-])cc2)Oc2cc(O)cc([O-])c21,O=C1[CH-][C@@H](c2ccc([O-])cc2)Oc2cc(O)cc(O)c21,O=C1C[C@@H](c2ccc([O-])cc2)Oc2cc([O-])cc(O)c21,O=C1C[C@@H](c2ccc(O)cc2)Oc2cc([O-])cc([O-])c21	O=C1C[C@@H](c2ccc([O-])cc2)Oc2cc([O-])cc([O-])c21,O=C1[CH-][C@@H](c2ccc(O)cc2)Oc2cc([O-])cc([O-])c21,O=C1[CH-][C@@H](c2ccc([O-])cc2)Oc2cc(O)cc([O-])c21,O=C1[CH-][C@@H](c2ccc([O-])cc2)Oc2cc([O-])cc(O)c21	mol29724	O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21
13.05	AttenGpKa training set	-2	-3	O=C1[CH-][C@@H](c2ccc(O)cc2)Oc2cc([O-])cc(O)c21,O=C1[CH-][C@@H](c2ccc(O)cc2)Oc2cc(O)cc([O-])c21,O=C1C[C@@H](c2ccc([O-])cc2)Oc2cc(O)cc([O-])c21,O=C1[CH-][C@@H](c2ccc([O-])cc2)Oc2cc(O)cc(O)c21,O=C1C[C@@H](c2ccc([O-])cc2)Oc2cc([O-])cc(O)c21,O=C1C[C@@H](c2ccc(O)cc2)Oc2cc([O-])cc([O-])c21	O=C1C[C@@H](c2ccc([O-])cc2)Oc2cc([O-])cc([O-])c21,O=C1[CH-][C@@H](c2ccc(O)cc2)Oc2cc([O-])cc([O-])c21,O=C1[CH-][C@@H](c2ccc([O-])cc2)Oc2cc(O)cc([O-])c21,O=C1[CH-][C@@H](c2ccc([O-])cc2)Oc2cc([O-])cc(O)c21	mol29724	O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21
9.83	AttenGpKa training set	0	-1	CC(C)NC[C@H](O)c1ccc(NS(C)(=O)=O)cc1	CC(C)NC[C@H](O)c1ccc([N-]S(C)(=O)=O)cc1	mol132	CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1
8.46	AttenGpKa training set	1	0	CC(C)NC[C@H](O)c1ccc([NH2+]S(C)(=O)=O)cc1,CC(C)[NH2+]C[C@H](O)c1ccc(NS(C)(=O)=O)cc1	CC(C)NC[C@H](O)c1ccc(NS(C)(=O)=O)cc1	mol132	CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1
4.66	AttenGpKa training set	2	1	CC[NH+](CC)c1ccc(C[NH2+]c2ccc(F)cc2)cc1	CCN(CC)c1ccc(C[NH2+]c2ccc(F)cc2)cc1,CC[NH+](CC)c1ccc(CNc2ccc(F)cc2)cc1	mol29725	CCN(CC)c1ccc(CNc2ccc(F)cc2)cc1
6.51	AttenGpKa training set	1	0	CCN(CC)c1ccc(C[NH2+]c2ccc(F)cc2)cc1,CC[NH+](CC)c1ccc(CNc2ccc(F)cc2)cc1	CCN(CC)c1ccc(CNc2ccc(F)cc2)cc1	mol29725	CCN(CC)c1ccc(CNc2ccc(F)cc2)cc1
4.54	AttenGpKa training set	0	-1	C[C@@H](C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12	C[C@@H](C(=O)[O-])c1ccc2c(c1)[nH]c1ccc(Cl)cc12,C[C@@H](C(=O)O)c1ccc2c(c1)[n-]c1ccc(Cl)cc12	mol19259	CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
7.46	AttenGpKa training set	-1	-2	Nc1[nH+]cnc2c1ncn2CCOCP(=O)([O-])[O-],[NH3+]c1ncnc2c1ncn2CCOCP(=O)([O-])[O-],Nc1nc[nH+]c2c1ncn2CCOCP(=O)([O-])[O-],Nc1ncnc2c1[nH+]cn2CCOCP(=O)([O-])[O-],Nc1ncnc2c1ncn2CCOCP(=O)([O-])O	Nc1ncnc2c1ncn2CCOCP(=O)([O-])[O-]	mol14970	Nc1ncnc2c1ncn2CCOCP(=O)(O)O
4.13	AttenGpKa training set	0	-1	Nc1[nH+]c[nH+]c2c1ncn2CCOCP(=O)([O-])[O-],[NH3+]c1[nH+]cnc2c1ncn2CCOCP(=O)([O-])[O-],[NH3+]c1ncnc2c1[nH+]cn2CCOCP(=O)([O-])[O-],[NH3+]c1ncnc2c1ncn2CCOCP(=O)([O-])O,Nc1[nH+]cnc2c1ncn2CCOCP(=O)([O-])O,Nc1ncnc2c1ncn2CCOCP(=O)(O)O,[NH3+]c1nc[nH+]c2c1ncn2CCOCP(=O)([O-])[O-],Nc1ncnc2c1[nH+]cn2CCOCP(=O)([O-])O,Nc1[nH+]cnc2c1[nH+]cn2CCOCP(=O)([O-])[O-],Nc1nc[nH+]c2c1ncn2CCOCP(=O)([O-])O,Nc1nc[nH+]c2c1[nH+]cn2CCOCP(=O)([O-])[O-]	Nc1[nH+]cnc2c1ncn2CCOCP(=O)([O-])[O-],[NH3+]c1ncnc2c1ncn2CCOCP(=O)([O-])[O-],Nc1nc[nH+]c2c1ncn2CCOCP(=O)([O-])[O-],Nc1ncnc2c1[nH+]cn2CCOCP(=O)([O-])[O-],Nc1ncnc2c1ncn2CCOCP(=O)([O-])O	mol14970	Nc1ncnc2c1ncn2CCOCP(=O)(O)O
4.13	AttenGpKa training set	0	-1	Nc1ncc2[nH+]cn(CCOCP(=O)([O-])O)c2n1,Nc1ncc2[nH+]cn(CCOCP(=O)([O-])[O-])c2[nH+]1,Nc1ncc2ncn(CCOCP(=O)([O-])O)c2[nH+]1,Nc1nc2c(c[nH+]1)[nH+]cn2CCOCP(=O)([O-])[O-],[NH3+]c1nc2c(c[nH+]1)ncn2CCOCP(=O)([O-])[O-],Nc1[nH+]cc2ncn(CCOCP(=O)([O-])[O-])c2[nH+]1,[NH3+]c1ncc2ncn(CCOCP(=O)([O-])O)c2n1,Nc1ncc2ncn(CCOCP(=O)(O)O)c2n1,[NH3+]c1ncc2[nH+]cn(CCOCP(=O)([O-])[O-])c2n1,Nc1nc2c(c[nH+]1)ncn2CCOCP(=O)([O-])O,[NH3+]c1ncc2ncn(CCOCP(=O)([O-])[O-])c2[nH+]1	Nc1ncc2ncn(CCOCP(=O)([O-])[O-])c2[nH+]1,[NH3+]c1ncc2ncn(CCOCP(=O)([O-])[O-])c2n1,Nc1ncc2ncn(CCOCP(=O)([O-])O)c2n1,[NH-]c1ncc2ncn(CCOCP(=O)(O)O)c2n1,Nc1ncc2ncn(CCO[CH-]P(=O)(O)O)c2n1,Nc1ncc2[nH+]cn(CCOCP(=O)([O-])[O-])c2n1,Nc1nc2c(c[nH+]1)ncn2CCOCP(=O)([O-])[O-]	mol29726	Nc1ncc2ncn(CCOCP(=O)(O)O)c2n1
7.46	AttenGpKa training set	-1	-2	Nc1ncc2ncn(CCOCP(=O)([O-])[O-])c2[nH+]1,[NH3+]c1ncc2ncn(CCOCP(=O)([O-])[O-])c2n1,Nc1ncc2ncn(CCOCP(=O)([O-])O)c2n1,[NH-]c1ncc2ncn(CCOCP(=O)(O)O)c2n1,Nc1ncc2ncn(CCO[CH-]P(=O)(O)O)c2n1,Nc1ncc2[nH+]cn(CCOCP(=O)([O-])[O-])c2n1,Nc1nc2c(c[nH+]1)ncn2CCOCP(=O)([O-])[O-]	[NH-]c1ncc2ncn(CCO[CH-]P(=O)(O)O)c2n1,[NH-]c1ncc2ncn(CCOCP(=O)([O-])O)c2n1,Nc1ncc2ncn(CCOCP(=O)([O-])[O-])c2n1,Nc1ncc2ncn(CCO[CH-]P(=O)([O-])O)c2n1	mol29726	Nc1ncc2ncn(CCOCP(=O)(O)O)c2n1
10.2	AttenGpKa training set	-1	-2	Cc1ccc(C(=O)c2cc([O-])c(O)c([N+](=O)[O-])c2)cc1,Cc1ccc(C(=O)c2cc(O)c([O-])c([N+](=O)[O-])c2)cc1	Cc1ccc(C(=O)c2cc([O-])c([O-])c([N+](=O)[O-])c2)cc1	mol29727	Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1
4.64	AttenGpKa training set	0	-1	Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1	Cc1ccc(C(=O)c2cc([O-])c(O)c([N+](=O)[O-])c2)cc1,Cc1ccc(C(=O)c2cc(O)c([O-])c([N+](=O)[O-])c2)cc1	mol29727	Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1
6.4	AttenGpKa training set	0	-1	COc1c(O)cc(O)c2c(=O)c3cc(O)ccc3oc12	COc1c([O-])cc(O)c2c(=O)c3cc(O)ccc3oc12,COc1c(O)cc(O)c2c(=O)c3cc([O-])ccc3oc12,COc1c(O)cc([O-])c2c(=O)c3cc(O)ccc3oc12	mol29728	COc1c(O)cc(O)c2c(=O)c3cc(O)ccc3oc12
8.61	AttenGpKa training set	-1	-2	COc1c([O-])cc(O)c2c(=O)c3cc(O)ccc3oc12,COc1c(O)cc(O)c2c(=O)c3cc([O-])ccc3oc12,COc1c(O)cc([O-])c2c(=O)c3cc(O)ccc3oc12	COc1c(O)cc([O-])c2c(=O)c3cc([O-])ccc3oc12,COc1c([O-])cc([O-])c2c(=O)c3cc(O)ccc3oc12,COc1c([O-])cc(O)c2c(=O)c3cc([O-])ccc3oc12	mol29728	COc1c(O)cc(O)c2c(=O)c3cc(O)ccc3oc12
6.42	AttenGpKa training set	0	-1	COc1c(O)cc2oc3ccc(O)cc3c(=O)c2c1O	COc1c(O)cc2oc3ccc([O-])cc3c(=O)c2c1O,COc1c([O-])cc2oc3ccc(O)cc3c(=O)c2c1O,COc1c(O)cc2oc3ccc(O)cc3c(=O)c2c1[O-]	mol29729	COc1c(O)cc2oc3ccc(O)cc3c(=O)c2c1O
8.67	AttenGpKa training set	-1	-2	COc1c(O)cc2oc3ccc([O-])cc3c(=O)c2c1O,COc1c([O-])cc2oc3ccc(O)cc3c(=O)c2c1O,COc1c(O)cc2oc3ccc(O)cc3c(=O)c2c1[O-]	COc1c([O-])cc2oc3ccc([O-])cc3c(=O)c2c1O,COc1c([O-])cc2oc3ccc(O)cc3c(=O)c2c1[O-],COc1c(O)cc2oc3ccc([O-])cc3c(=O)c2c1[O-]	mol29729	COc1c(O)cc2oc3ccc(O)cc3c(=O)c2c1O
3.99	AttenGpKa training set	2	1	C[NH+](C)CC[C@H](c1ccc(Cl)cc1)c1cccc[nH+]1	C[NH+](C)CC[C@H](c1ccc(Cl)cc1)c1ccccn1,CN(C)CC[C@H](c1ccc(Cl)cc1)c1cccc[nH+]1	mol133	CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1
9.31	AttenGpKa training set	1	0	C[NH+](C)CC[C@H](c1ccc(Cl)cc1)c1ccccn1,CN(C)CC[C@H](c1ccc(Cl)cc1)c1cccc[nH+]1	CN(C)CC[C@H](c1ccc(Cl)cc1)c1ccccn1	mol133	CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1
9.43	AttenGpKa training set	0	-1	CCCN(CCC)CCc1cccc2c1C(=O)C(=O)N2	CCCN(CCC)CCc1cccc2c1C(=O)C(=O)[N-]2	mol29730	CCCN(CCC)CCc1cccc2c1C(=O)C(=O)N2
9.7	AttenGpKa training set	1	0	C[NH+]1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](O)c1ccccc1)C2	CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](O)c1ccccc1)C2	mol20920	CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)c1ccccc1)C2
8.15	AttenGpKa training set	1	0	CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1[NH+]2C,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CC[NH+](C)[C@@H]1N2C	CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C	mol5211	CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C
2.61	AttenGpKa training set	2	1	CNC(=O)Oc1ccc2c(c1)[C@]1(C)CC[NH+](C)[C@@H]1[NH+]2C	CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1[NH+]2C,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CC[NH+](C)[C@@H]1N2C	mol5211	CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C
2.55	AttenGpKa training set	1	0	C[NH+]1CCc2c(c3ccccc3n2Cc2ccccc2)C1	CN1CCc2c(c3ccccc3n2Cc2ccccc2)C1	mol29731	CN1CCC2=C(C1)c1ccccc1N2Cc1ccccc1
7.63	AttenGpKa training set	1	0	C[NH+]1CCc2c(c3ccccc3n2Cc2ccccc2)C1	CN1CCc2c(c3ccccc3n2Cc2ccccc2)C1	mol29731	CN1CCC2=C(C1)c1ccccc1N2Cc1ccccc1
6.89	AttenGpKa training set	1	0	CCc1c(C)[nH]c2c1C(=[OH+])[C@@H](CN1CCOCC1)CC2,CCc1c(C)[nH]c2c1C(=O)[C@@H](C[NH+]1CCOCC1)CC2	CCc1c(C)[nH]c2c1C(=O)[C@@H](CN1CCOCC1)CC2	mol29732	CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2
7.99	AttenGpKa training set	0	-1	Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[nH]c12	Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[n-]c12	mol29733	Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[nH]c12
9.41	AttenGpKa training set	1	0	C[NH+](C)CCC=C1c2ccccc2CCc2ccccc21	CN(C)CCC=C1c2ccccc2CCc2ccccc21	mol95	CN(C)CCC=C1c2ccccc2CCc2ccccc21
9.7	AttenGpKa training set	1	0	COc1ccc([C@H](C[NH+](C)C)C2(O)CCCCC2)cc1	COc1ccc([C@H](CN(C)C)C2(O)CCCCC2)cc1	mol134	COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1
2.36	AttenGpKa training set	2	1	Cc1cc([NH2+]S(=O)(=O)c2ccc(N)cc2)[nH+]c(C)n1,Cc1cc(NS(=O)(=O)c2ccc(N)cc2)[nH+]c(C)[nH+]1,Cc1cc([NH2+]S(=O)(=O)c2ccc([NH3+])cc2)nc(C)n1,Cc1cc([NH2+]S(=O)(=O)c2ccc(N)cc2)nc(C)[nH+]1,Cc1cc(NS(=O)(=O)c2ccc([NH3+])cc2)nc(C)[nH+]1,Cc1cc(NS(=O)(=O)c2ccc([NH3+])cc2)[nH+]c(C)n1	Cc1cc(NS(=O)(=O)c2ccc([NH3+])cc2)nc(C)n1,Cc1cc([NH2+]S(=O)(=O)c2ccc(N)cc2)nc(C)n1,Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)[nH+]1,Cc1cc(NS(=O)(=O)c2ccc(N)cc2)[nH+]c(C)n1	mol11796	Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1
7.5	AttenGpKa training set	0	-1	Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1	Cc1cc([N-]S(=O)(=O)c2ccc(N)cc2)nc(C)n1	mol11796	Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1
9.69	AttenGpKa training set	1	0	Cc1ccc(/C(=C/CN2CCCC2)c2cccc[nH+]2)cc1,Cc1ccc(/C(=C/C[NH+]2CCCC2)c2ccccn2)cc1	Cc1ccc(/C(=C/CN2CCCC2)c2ccccn2)cc1	mol29734	Cc1ccc(/C(=C/CN2CCCC2)c2ccccn2)cc1
4.01	AttenGpKa training set	2	1	Cc1ccc(/C(=C/C[NH+]2CCCC2)c2cccc[nH+]2)cc1	Cc1ccc(/C(=C/CN2CCCC2)c2cccc[nH+]2)cc1,Cc1ccc(/C(=C/C[NH+]2CCCC2)c2ccccn2)cc1	mol29734	Cc1ccc(/C(=C/CN2CCCC2)c2ccccn2)cc1
9.0	AttenGpKa training set	1	0	C[NH+](C)CC/C=C1/c2ccccc2COc2ccccc21	CN(C)CC/C=C1/c2ccccc2COc2ccccc21	mol29735	CN(C)CC/C=C1/c2ccccc2COc2ccccc21
0.5	AttenGpKa training set	1	0	CS(=O)(=O)c1nc2c(O)c3ccccc3[nH+]c2s1,CS(=O)(=O)c1[nH+]c2c(O)c3ccccc3nc2s1,CS(=O)(=O)c1[nH+]c2c([O-])c3ccccc3[nH+]c2s1	CS(=O)(=O)c1nc2c(O)c3ccccc3nc2s1,CS(=O)(=O)c1nc2c([O-])c3ccccc3[nH+]c2s1,CS(=O)(=O)c1[nH+]c2c([O-])c3ccccc3nc2s1	mol17937	CS(=O)(=O)c1nc2c(O)c3ccccc3nc2s1
5.2	AttenGpKa training set	0	-1	CS(=O)(=O)c1nc2c(O)c3ccccc3nc2s1,CS(=O)(=O)c1nc2c([O-])c3ccccc3[nH+]c2s1,CS(=O)(=O)c1[nH+]c2c([O-])c3ccccc3nc2s1	CS(=O)(=O)c1nc2c([O-])c3ccccc3nc2s1	mol17937	CS(=O)(=O)c1nc2c(O)c3ccccc3nc2s1
7.6	AttenGpKa training set	0	-1	CS(=O)(=O)c1nc2c(O)c3ccccc3nc2s1,CS(=O)(=O)c1nc2c([O-])c3ccccc3[nH+]c2s1,CS(=O)(=O)c1[nH+]c2c([O-])c3ccccc3nc2s1	CS(=O)(=O)c1nc2c([O-])c3ccccc3nc2s1	mol17937	CS(=O)(=O)c1nc2c(O)c3ccccc3nc2s1
2.99	AttenGpKa training set	2	1	c1ccc(C[NH+](CC[NH+]2CCCC2)c2ccccc2)cc1	c1ccc(C[NH+](CCN2CCCC2)c2ccccc2)cc1,c1ccc(CN(CC[NH+]2CCCC2)c2ccccc2)cc1	mol29736	c1ccc(CN(CCN2CCCC2)c2ccccc2)cc1
7.95	AttenGpKa training set	1	0	c1ccc(C[NH+](CCN2CCCC2)c2ccccc2)cc1,c1ccc(CN(CC[NH+]2CCCC2)c2ccccc2)cc1	c1ccc(CN(CCN2CCCC2)c2ccccc2)cc1	mol29736	c1ccc(CN(CCN2CCCC2)c2ccccc2)cc1
9.26	AttenGpKa training set	1	0	CN(C)CCC[NH+]1c2ccccc2CCc2ccccc21,C[NH+](C)CCCN1c2ccccc2CCc2ccccc21	CN(C)CCCN1c2ccccc2CCc2ccccc21	mol97	CN(C)CCCN1c2ccccc2CCc2ccccc21
3.34	AttenGpKa training set	2	1	c1ccc(C[NH+](c2ccccc2)C2CC[NH2+]CC2)cc1	c1ccc(C[NH+](c2ccccc2)C2CCNCC2)cc1,c1ccc(CN(c2ccccc2)C2CC[NH2+]CC2)cc1	mol29737	c1ccc(CN(c2ccccc2)C2CCNCC2)cc1
8.04	AttenGpKa training set	1	0	c1ccc(C[NH+](c2ccccc2)C2CCNCC2)cc1,c1ccc(CN(c2ccccc2)C2CC[NH2+]CC2)cc1	c1ccc(CN(c2ccccc2)C2CCNCC2)cc1	mol29737	c1ccc(CN(c2ccccc2)C2CCNCC2)cc1
3.2	AttenGpKa training set	1	0	O=C1C[NH+]=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1	O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1	mol29738	O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1
10.8	AttenGpKa training set	0	-1	O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1	O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2[N-]1	mol29738	O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1
3.28	AttenGpKa training set	1	0	CCCC(=S)c1ccc2[nH]c(NC(=[OH+])OC)nc2c1,CCCC(=S)c1ccc2[nH]c(NC(=O)OC)[nH+]c2c1	CCCC(=S)c1ccc2[nH]c(NC(=O)OC)nc2c1	mol29739	CCCC(=S)c1ccc2[nH]c(NC(=O)OC)nc2c1
9.93	AttenGpKa training set	0	-1	CCC[S@+](O)c1ccc2[nH]c([N-]C(=O)OC)nc2c1,CCC[S@+](O)c1ccc2[n-]c(NC(=O)OC)nc2c1,CCC[S@+]([O-])c1ccc2[nH]c(NC(=O)OC)nc2c1	CCC[S@+](O)c1ccc2[n-]c([N-]C(=O)OC)nc2c1,CCC[S@+]([O-])c1ccc2[n-]c(NC(=O)OC)nc2c1,CCC[S@+]([O-])c1ccc2[nH]c([N-]C(=O)OC)nc2c1	mol29740	CCC[S+]([O-])c1ccc2[nH]c(NC(=O)OC)nc2c1
10.5	AttenGpKa training set	0	-1	O=C/C=C/Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1	O=C/C=C/[N-]c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1,O=C/C=C/Nc1ccn([C@H]2C[C@H](O)[C@@H](C[O-])O2)c(=O)n1,O=C/C=C/Nc1ccn([C@H]2C[C@H]([O-])[C@@H](CO)O2)c(=O)n1	mol29741	O=C/C=C/Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1
4.42	AttenGpKa training set	0	-1	C[C@H](C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1	C[C@H](C(=O)[O-])c1ccc(N2Cc3ccccc3C2=O)cc1	mol18107	CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1
8.63	AttenGpKa training set	0	-1	Cc1cc(C)c2c(/N=[NH+]/c3ccc([O-])cc3C)n[nH]c2n1,Cc1cc(C)c2c(/N=N/c3ccc([O-])cc3C)[nH+][nH]c2n1,Cc1cc(C)c2c(/N=N/c3ccc([O-])cc3C)n[nH]c2[nH+]1,Cc1cc(C)c2c(/N=N/c3ccc(O)cc3C)n[nH]c2n1,Cc1cc(C)c2c(/[NH+]=N/c3ccc([O-])cc3C)n[nH]c2n1	Cc1cc(C)c2c(/N=N/c3ccc(O)cc3C)n[n-]c2n1,Cc1cc(C)c2c(/N=N/c3ccc([O-])cc3C)n[nH]c2n1	mol29742	Cc1cc(C)c2c(/N=N/c3ccc(O)cc3C)n[nH]c2n1
7.7	AttenGpKa training set	1	0	Cc1ccc([NH+](CC2=NCCN2)c2cccc(O)c2)cc1,Cc1ccc(N(CC2=[NH+]CCN2)c2cccc(O)c2)cc1,Cc1ccc([NH+](CC2=[NH+]CCN2)c2cccc([O-])c2)cc1	Cc1ccc([NH+](CC2=NCCN2)c2cccc([O-])c2)cc1,Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1,Cc1ccc(N(CC2=[NH+]CCN2)c2cccc([O-])c2)cc1	mol29743	Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1
8.9	AttenGpKa training set	1	0	C[NH+]1CCC(OC(c2ccccc2)c2ccccc2)CC1	CN1CCC(OC(c2ccccc2)c2ccccc2)CC1	mol16580	CN1CCC(OC(c2ccccc2)c2ccccc2)CC1
2.0	AttenGpKa training set	1	0	OC(=[OH+])c1cccnc1Nc1cccc(C(F)(F)F)c1,O=C([O-])c1ccc[nH+]c1[NH2+]c1cccc(C(F)(F)F)c1,O=C(O)c1cccnc1[NH2+]c1cccc(C(F)(F)F)c1,O=C(O)c1ccc[nH+]c1Nc1cccc(C(F)(F)F)c1	O=C([O-])c1ccc[nH+]c1Nc1cccc(C(F)(F)F)c1,O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1,O=C([O-])c1cccnc1[NH2+]c1cccc(C(F)(F)F)c1	mol29744	O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1
4.87	AttenGpKa training set	0	-1	O=C([O-])c1ccc[nH+]c1Nc1cccc(C(F)(F)F)c1,O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1,O=C([O-])c1cccnc1[NH2+]c1cccc(C(F)(F)F)c1	O=C(O)c1cccnc1[N-]c1cccc(C(F)(F)F)c1,O=C([O-])c1cccnc1Nc1cccc(C(F)(F)F)c1	mol29744	O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1
4.4	AttenGpKa training set	1	0	Nc1nc([NH3+])c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(N)[nH+]1,Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H]([OH2+])[C@H]3O)c2n1,Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc(N)c2ncn([C@@H]3O[C@H](C[OH2+])[C@@H](O)[C@H]3O)c2n1,Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3[OH2+])c2n1,Nc1nc(N)c2[nH+]cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1,Nc1nc([NH3+])nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	mol29745	Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
8.25	AttenGpKa training set	2	1	C[n+]1cnc2c([nH+]cn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1N,C[n+]1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[OH2+])c1N,C[n+]1cnc2c(ncn2[C@@H]2O[C@H](C[OH2+])[C@@H](O)[C@H]2O)c1N,C[n+]1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1[NH3+],C[n+]1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H]([OH2+])[C@H]2O)c1N,C[n+]1c[nH+]c2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1N	C[n+]1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1N	mol29746	C[n+]1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1N
8.6	AttenGpKa training set	0	-1	Nc1[nH]c(=O)c2nc([O-])n([C@H]3C[C@H](O)[C@@H](CO)O3)c2[nH+]1,Nc1nc2c(nc(O)n2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1,[NH3+]c1nc2c(nc([O-])n2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1	Nc1nc2c(nc([O-])n2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1,Nc1nc2c(nc(O)n2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[n-]1,Nc1nc2c(nc(O)n2[C@H]2C[C@H](O)[C@@H](C[O-])O2)c(=O)[nH]1,Nc1nc2c(nc(O)n2[C@H]2C[C@H]([O-])[C@@H](CO)O2)c(=O)[nH]1,[NH-]c1nc2c(nc(O)n2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1	mol29747	Nc1nc2c(nc(O)n2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1
2.11	AttenGpKa training set	1	0	[NH3+]c1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c([nH+]cn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH+]1	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	mol5515	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
9.22	AttenGpKa training set	0	-1	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[n-]1	mol5515	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
12.5	AttenGpKa training set	-1	-2	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[n-]1	Nc1nc2c(ncn2[C@@H]2O[C@H](C[O-])[C@@H]([O-])[C@H]2O)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[O-])c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[O-])c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2O)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[n-]1	mol5515	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
6.54	AttenGpKa training set	1	0	Cc1cc(C)c2c(/N=[NH+]/c3ccc([O-])cc3O)[nH+][nH]c2n1,Cc1cc(C)c2c(/N=N/c3ccc(O)cc3O)[nH+][nH]c2n1,Cc1cc(C)c2c(/N=[NH+]/c3ccc(O)cc3[O-])[nH+][nH]c2n1,Cc1cc(C)c2c(/[NH+]=[NH+]/c3ccc([O-])cc3O)n[nH]c2n1,Cc1cc(C)c2c(/N=N/c3ccc([O-])cc3O)[nH+][nH]c2[nH+]1,Cc1cc(C)c2c(/[NH+]=[NH+]/c3ccc([O-])cc3[O-])n[nH]c2[nH+]1,Cc1cc(C)c2c(/N=[NH+]/c3ccc(O)cc3O)n[nH]c2n1,Cc1cc(C)c2c(/[NH+]=N/c3ccc(O)cc3[O-])[nH+][nH]c2n1,Cc1cc(C)c2c(/[NH+]=[NH+]/c3ccc([O-])cc3[O-])[nH+][nH]c2n1,Cc1cc(C)c2c(/N=[NH+]/c3ccc([O-])cc3[O-])[nH+][nH]c2[nH+]1,Cc1cc(C)c2c(/N=[NH+]/c3ccc([O-])cc3O)n[nH]c2[nH+]1,Cc1cc(C)c2c(/[NH+]=N/c3ccc([O-])cc3O)n[nH]c2[nH+]1,Cc1cc(C)c2c(/[NH+]=N/c3ccc([O-])cc3[O-])[nH+][nH]c2[nH+]1,Cc1cc(C)c2c(/[NH+]=N/c3ccc(O)cc3[O-])n[nH]c2[nH+]1,Cc1cc(C)c2c(/N=N/c3ccc(O)cc3O)n[nH]c2[nH+]1,Cc1cc(C)c2c(/[NH+]=[NH+]/c3ccc(O)cc3[O-])n[nH]c2n1,Cc1cc(C)c2c(/[NH+]=N/c3ccc(O)cc3O)n[nH]c2n1,Cc1cc(C)c2c(/N=[NH+]/c3ccc(O)cc3[O-])n[nH]c2[nH+]1,Cc1cc(C)c2c(/[NH+]=N/c3ccc([O-])cc3O)[nH+][nH]c2n1,Cc1cc(C)c2c(/N=N/c3ccc(O)cc3[O-])[nH+][nH]c2[nH+]1	Cc1cc(C)c2c(/N=N/c3ccc([O-])cc3[O-])[nH+][nH]c2[nH+]1,Cc1cc(C)c2c(/N=[NH+]/c3ccc([O-])cc3O)n[nH]c2n1,Cc1cc(C)c2c(/N=N/c3ccc(O)cc3O)n[nH]c2n1,Cc1cc(C)c2c(/N=N/c3ccc(O)cc3[O-])[nH+][nH]c2n1,Cc1cc(C)c2c(/N=N/c3ccc([O-])cc3O)n[nH]c2[nH+]1,Cc1cc(C)c2c(/N=[NH+]/c3ccc(O)cc3[O-])n[nH]c2n1,Cc1cc(C)c2c(/[NH+]=N/c3ccc([O-])cc3[O-])[nH+][nH]c2n1,Cc1cc(C)c2c(/[NH+]=N/c3ccc(O)cc3[O-])n[nH]c2n1,Cc1cc(C)c2c(/N=N/c3ccc([O-])cc3O)[nH+][nH]c2n1,Cc1cc(C)c2c(/[NH+]=N/c3ccc([O-])cc3O)n[nH]c2n1,Cc1cc(C)c2c(/[NH+]=N/c3ccc([O-])cc3[O-])n[nH]c2[nH+]1,Cc1cc(C)c2c(/N=N/c3ccc(O)cc3[O-])n[nH]c2[nH+]1,Cc1cc(C)c2c(/N=[NH+]/c3ccc([O-])cc3[O-])n[nH]c2[nH+]1,Cc1cc(C)c2c(/N=[NH+]/c3ccc([O-])cc3[O-])[nH+][nH]c2n1,Cc1cc(C)c2c(/[NH+]=[NH+]/c3ccc([O-])cc3[O-])n[nH]c2n1	mol29748	Cc1cc(C)c2c(/N=N/c3ccc(O)cc3O)n[nH]c2n1
6.8	AttenGpKa training set	1	0	CN1C=Nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H]([OH2+])[C@H]2O)[C@@H]1N,CN1C=Nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[OH2+])[C@@H]1N,CN1C=Nc2c(ncn2[C@@H]2O[C@H](C[OH2+])[C@@H](O)[C@H]2O)[C@@H]1N,CN1C=[NH+]c2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H]1N,CN1C=Nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H]1[NH3+],CN1C=Nc2c([nH+]cn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H]1N	CN1C=Nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H]1N	mol29749	CN1C=Nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1N
11.9	AttenGpKa training set	0	-1	CN1C=Nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H]1N	CN1C=Nc2c(ncn2[C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2O)[C@@H]1N,CN1C=Nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[O-])[C@@H]1N,CN1C=Nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2O)[C@@H]1N	mol29749	CN1C=Nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1N
8.08	AttenGpKa training set	0	-1	C=CCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13,C=CC[NH+]1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc([O-])cc13	C=CCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc([O-])cc13	mol29750	C=CCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13
10.74	AttenGpKa training set	0	-1	C=CCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13,C=CC[NH+]1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc([O-])cc13	C=CCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc([O-])cc13	mol29750	C=CCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13
8.96	AttenGpKa training set	0	-1	NS(=O)(=O)c1ncccc1I	[NH-]S(=O)(=O)c1ncccc1I	mol29751	NS(=O)(=O)c1ncccc1I
3.42	AttenGpKa training set	1	0	CN1C(=O)C[NH+]=C(c2ccccc2)c2cc(Cl)ccc21	CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21	mol17077	CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
0.74	AttenGpKa training set	1	0	O=c1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1	O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1	mol5521	O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1
5.5	AttenGpKa training set	0	-1	O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1	O=c1[n-]c2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,O=c1[n-]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1	mol5521	O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1
13.0	AttenGpKa training set	-2	-3	O=c1[n-]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[n-]1	O=c1[n-]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H]([O-])[C@H]3O)c2[n-]1,O=c1[n-]c2c(ncn2[C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2[O-])c(=O)[nH]1,O=c1[n-]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H]([O-])[C@H]3[O-])c2[nH]1,O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](C[O-])[C@@H]([O-])[C@H]3[O-])c2[nH]1,O=c1[n-]c2c(ncn2[C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1,O=c1[n-]c2c(ncn2[C@@H]2O[C@H](C[O-])[C@@H]([O-])[C@H]2O)c(=O)[nH]1,O=c1[n-]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3[O-])c2[n-]1,O=c1[n-]c(=O)c2ncn([C@@H]3O[C@H](C[O-])[C@@H](O)[C@H]3[O-])c2[nH]1,O=c1[n-]c(=O)c2ncn([C@@H]3O[C@H](C[O-])[C@@H](O)[C@H]3O)c2[n-]1,O=c1[n-]c(=O)c2ncn([C@@H]3O[C@H](C[O-])[C@@H]([O-])[C@H]3O)c2[nH]1	mol5521	O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1
5.25	AttenGpKa training set	1	0	CCN(Cc1ccncc1)C(=O)[C@H](C[OH2+])c1ccccc1,CCN(Cc1ccncc1)C(=[OH+])[C@H](CO)c1ccccc1,CCN(Cc1cc[nH+]cc1)C(=O)[C@H](CO)c1ccccc1	CCN(Cc1ccncc1)C(=O)[C@H](CO)c1ccccc1	mol29753	CCN(Cc1ccncc1)C(=O)C(CO)c1ccccc1
8.935	AttenGpKa training set	1	0	COc1ccc2[nH+]ccc([C@H](O)[C@H]3C[C@H]4CCN3C4)c2c1,COc1ccc2nccc([C@H](O)[C@H]3C[C@H]4CC[NH+]3C4)c2c1,COc1ccc2nccc([C@H]([OH2+])[C@H]3C[C@H]4CCN3C4)c2c1	COc1ccc2nccc([C@H](O)[C@H]3C[C@H]4CCN3C4)c2c1	mol29754	COc1ccc2nccc([C@H](O)C3CC4CCN3C4)c2c1
8.48	AttenGpKa training set	1	0	COc1ccc2nccc([C@H](O)[C@H]3C4CC[NH+]3CC4)c2c1,COc1ccc2nccc([C@H]([OH2+])[C@H]3C4CCN3CC4)c2c1,COc1ccc2[nH+]ccc([C@H](O)[C@H]3C4CCN3CC4)c2c1	COc1ccc2nccc([C@H](O)[C@H]3C4CCN3CC4)c2c1	mol29755	COc1ccc2nccc([C@H](O)C3C4CCN3CC4)c2c1
8.2	AttenGpKa training set	1	0	C[NH+](C)CCCn1c2c(c3ccccc31)CCCCCC2	CN(C)CCCn1c2c(c3ccccc31)CCCCCC2	mol29756	CN(C)CCCn1c2c(c3ccccc31)CCCCCC2
4.44	AttenGpKa training set	0	-1	[NH3+]c1cccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c1,Nc1cccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1	Nc1cccc(O[C@@H]2O[C-](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1,Nc1cccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c1,Nc1cccc(O[C@@H]2O[C@H](C(=O)O)[C@@H]([O-])[C@H](O)[C@H]2O)c1,Nc1cccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H]([O-])[C@H]2O)c1,Nc1cccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2[O-])c1	mol29757	Nc1cccc(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1
2.97	AttenGpKa training set	1	0	Nc1cccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H]([OH2+])[C@H]2O)c1,Nc1cccc(O[C@@H]2O[C@H](C(O)=[OH+])[C@@H](O)[C@H](O)[C@H]2O)c1,Nc1cccc(O[C@@H]2O[C@H](C(=O)O)[C@@H]([OH2+])[C@H](O)[C@H]2O)c1,Nc1cccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2[OH2+])c1,[NH3+]c1cccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1	[NH3+]c1cccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c1,Nc1cccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1	mol29757	Nc1cccc(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1
4.78	AttenGpKa training set	0	-1	[NH3+]c1ccccc1O[C@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O,Nc1ccccc1O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	Nc1ccccc1O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1[O-],Nc1ccccc1O[C@H]1O[C@H](C(=O)O)[C@@H]([O-])[C@H](O)[C@H]1O,Nc1ccccc1O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H]([O-])[C@H]1O,Nc1ccccc1O[C@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O,Nc1ccccc1O[C@H]1O[C-](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	mol29758	Nc1ccccc1OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
3.3	AttenGpKa training set	1	0	[NH3+]c1ccccc1O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O,Nc1ccccc1O[C@H]1O[C@H](C(O)=[OH+])[C@@H](O)[C@H](O)[C@H]1O,Nc1ccccc1O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H]([OH2+])[C@H]1O,Nc1ccccc1O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1[OH2+],Nc1ccccc1O[C@H]1O[C@H](C(=O)O)[C@@H]([OH2+])[C@H](O)[C@H]1O	[NH3+]c1ccccc1O[C@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O,Nc1ccccc1O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	mol29758	Nc1ccccc1OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
5.3	AttenGpKa training set	0	-1	Nc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1,[NH3+]c1ccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1	Nc1ccc(O[C@@H]2O[C-](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1,Nc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2[O-])cc1,Nc1ccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1,Nc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H]([O-])[C@H](O)[C@H]2O)cc1,Nc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H]([O-])[C@H]2O)cc1	mol29759	Nc1ccc(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1
3.1	AttenGpKa training set	1	0	Nc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2[OH2+])cc1,Nc1ccc(O[C@@H]2O[C@H](C(O)=[OH+])[C@@H](O)[C@H](O)[C@H]2O)cc1,[NH3+]c1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1,Nc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H]([OH2+])[C@H](O)[C@H]2O)cc1,Nc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H]([OH2+])[C@H]2O)cc1	Nc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1,[NH3+]c1ccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1	mol29759	Nc1ccc(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1
8.15	AttenGpKa training set	1	0	C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5	C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5	mol15412	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5
7.87	AttenGpKa training set	1	0	C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	mol137	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
9.85	AttenGpKa training set	0	-1	C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	CN1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	mol137	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
7.72	AttenGpKa training set	1	0	C=C(C(=[OH+])O[C@@H]1C[C@@H]2[C@H]3O[C@H]3[C@H](C1)N2C)c1ccccc1,C=C(C(=O)O[C@@H]1C[C@@H]2[C@H]3O[C@H]3[C@H](C1)[NH+]2C)c1ccccc1	C=C(C(=O)O[C@@H]1C[C@@H]2[C@H]3O[C@H]3[C@H](C1)N2C)c1ccccc1	mol29760	C=C(C(=O)O[C@@H]1C[C@@H]2[C@H]3O[C@H]3[C@H](C1)N2C)c1ccccc1
4.055	AttenGpKa training set	2	1	COc1ccc(C[NH+](CC[NH+](C)C)c2ccccn2)cc1,COc1ccc(CN(CC[NH+](C)C)c2cccc[nH+]2)cc1,COc1ccc(C[NH+](CCN(C)C)c2cccc[nH+]2)cc1	COc1ccc(C[NH+](CCN(C)C)c2ccccn2)cc1,COc1ccc(CN(CCN(C)C)c2cccc[nH+]2)cc1,COc1ccc(CN(CC[NH+](C)C)c2ccccn2)cc1	mol3686	COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
8.945	AttenGpKa training set	1	0	COc1ccc(C[NH+](CCN(C)C)c2ccccn2)cc1,COc1ccc(CN(CCN(C)C)c2cccc[nH+]2)cc1,COc1ccc(CN(CC[NH+](C)C)c2ccccn2)cc1	COc1ccc(CN(CCN(C)C)c2ccccn2)cc1	mol3686	COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
8.76	AttenGpKa training set	1	0	CC(C)=CC[NH+]1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C	CC(C)=CC[NH+]1CC[C@@]2(C)c3cc([O-])ccc3C[C@@H]1[C@@H]2C,CC(C)=CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C	mol29761	CC(C)=CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C
7.27	AttenGpKa training set	0	-1	O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12	O=c1c(O)c(-c2ccc(O)cc2)oc2cc([O-])cc(O)c12,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc([O-])c12,O=c1c(O)c(-c2ccc([O-])cc2)oc2cc(O)cc(O)c12,O=c1c([O-])c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12	mol29762	O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
9.08	AttenGpKa training set	-2	-3	O=c1c([O-])c(-c2ccc(O)cc2)oc2cc([O-])cc(O)c12,O=c1c(O)c(-c2ccc([O-])cc2)oc2cc([O-])cc(O)c12,O=c1c(O)c(-c2ccc([O-])cc2)oc2cc(O)cc([O-])c12,O=c1c(O)c(-c2ccc(O)cc2)oc2cc([O-])cc([O-])c12,O=c1c([O-])c(-c2ccc(O)cc2)oc2cc(O)cc([O-])c12,O=c1c([O-])c(-c2ccc([O-])cc2)oc2cc(O)cc(O)c12	O=c1c([O-])c(-c2ccc([O-])cc2)oc2cc(O)cc([O-])c12,O=c1c([O-])c(-c2ccc(O)cc2)oc2cc([O-])cc([O-])c12,O=c1c([O-])c(-c2ccc([O-])cc2)oc2cc([O-])cc(O)c12,O=c1c(O)c(-c2ccc([O-])cc2)oc2cc([O-])cc([O-])c12	mol29762	O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
10.97	AttenGpKa training set	-3	-4	O=c1c([O-])c(-c2ccc([O-])cc2)oc2cc(O)cc([O-])c12,O=c1c([O-])c(-c2ccc(O)cc2)oc2cc([O-])cc([O-])c12,O=c1c([O-])c(-c2ccc([O-])cc2)oc2cc([O-])cc(O)c12,O=c1c(O)c(-c2ccc([O-])cc2)oc2cc([O-])cc([O-])c12	O=c1c([O-])c(-c2ccc([O-])cc2)oc2cc([O-])cc([O-])c12	mol29762	O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
11.69	AttenGpKa training set	-3	-4	O=c1c([O-])c(-c2ccc([O-])cc2)oc2cc(O)cc([O-])c12,O=c1c([O-])c(-c2ccc(O)cc2)oc2cc([O-])cc([O-])c12,O=c1c([O-])c(-c2ccc([O-])cc2)oc2cc([O-])cc(O)c12,O=c1c(O)c(-c2ccc([O-])cc2)oc2cc([O-])cc([O-])c12	O=c1c([O-])c(-c2ccc([O-])cc2)oc2cc([O-])cc([O-])c12	mol29762	O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
7.14	AttenGpKa training set	0	-1	O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12	O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc([O-])ccc12,O=c1c(O)c(-c2ccc([O-])c(O)c2)oc2cc(O)ccc12,O=c1c([O-])c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12,O=c1c(O)c(-c2ccc(O)c([O-])c2)oc2cc(O)ccc12	mol29763	O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12
8.87	AttenGpKa training set	-2	-3	O=c1c([O-])c(-c2ccc(O)c([O-])c2)oc2cc(O)ccc12,O=c1c([O-])c(-c2ccc([O-])c(O)c2)oc2cc(O)ccc12,O=c1c([O-])c(-c2ccc(O)c(O)c2)oc2cc([O-])ccc12,O=c1c(O)c(-c2ccc([O-])c(O)c2)oc2cc([O-])ccc12,O=c1c(O)c(-c2ccc([O-])c([O-])c2)oc2cc(O)ccc12,O=c1c(O)c(-c2ccc(O)c([O-])c2)oc2cc([O-])ccc12	O=c1c([O-])c(-c2ccc([O-])c([O-])c2)oc2cc(O)ccc12,O=c1c([O-])c(-c2ccc(O)c([O-])c2)oc2cc([O-])ccc12,O=c1c(O)c(-c2ccc([O-])c([O-])c2)oc2cc([O-])ccc12,O=c1c([O-])c(-c2ccc([O-])c(O)c2)oc2cc([O-])ccc12	mol29763	O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12
10.31	AttenGpKa training set	-3	-4	O=C1C([O-])=C(c2ccc([O-])c(O)c2)Cc2cc([O-])ccc21,O=c1c(O)c(-c2ccc([O-])c(O)c2)[cH-]c2cc([O-])ccc12,O=C1C([O-])=C(c2ccc(O)c([O-])c2)Cc2cc([O-])ccc21,O=C1C([O-])=C(c2ccc([O-])c([O-])c2)Cc2cc(O)ccc21,O=c1c([O-])c(-c2ccc(O)c(O)c2)[cH-]c2cc([O-])ccc12,O=c1c(O)c(-c2ccc(O)c([O-])c2)[cH-]c2cc([O-])ccc12,O=C1C(O)=C(c2ccc([O-])c([O-])c2)Cc2cc([O-])ccc21,O=c1c([O-])c(-c2ccc([O-])c(O)c2)[cH-]c2cc(O)ccc12,O=c1c(O)c(-c2ccc([O-])c([O-])c2)[cH-]c2cc(O)ccc12,O=c1c([O-])c(-c2ccc(O)c([O-])c2)[cH-]c2cc(O)ccc12	O=C1C([O-])=C(c2ccc([O-])c([O-])c2)Cc2cc([O-])ccc21,O=c1c([O-])c(-c2ccc(O)c([O-])c2)[cH-]c2cc([O-])ccc12,O=c1c(O)c(-c2ccc([O-])c([O-])c2)[cH-]c2cc([O-])ccc12,O=c1c([O-])c(-c2ccc([O-])c([O-])c2)[cH-]c2cc(O)ccc12,O=c1c([O-])c(-c2ccc([O-])c(O)c2)[cH-]c2cc([O-])ccc12	mol29764	O=C1C(O)=C(c2ccc(O)c(O)c2)Cc2cc(O)ccc21
13.2	AttenGpKa training set	-3	-4	O=C1C([O-])=C(c2ccc([O-])c(O)c2)Cc2cc([O-])ccc21,O=c1c(O)c(-c2ccc([O-])c(O)c2)[cH-]c2cc([O-])ccc12,O=C1C([O-])=C(c2ccc(O)c([O-])c2)Cc2cc([O-])ccc21,O=C1C([O-])=C(c2ccc([O-])c([O-])c2)Cc2cc(O)ccc21,O=c1c([O-])c(-c2ccc(O)c(O)c2)[cH-]c2cc([O-])ccc12,O=c1c(O)c(-c2ccc(O)c([O-])c2)[cH-]c2cc([O-])ccc12,O=C1C(O)=C(c2ccc([O-])c([O-])c2)Cc2cc([O-])ccc21,O=c1c([O-])c(-c2ccc([O-])c(O)c2)[cH-]c2cc(O)ccc12,O=c1c(O)c(-c2ccc([O-])c([O-])c2)[cH-]c2cc(O)ccc12,O=c1c([O-])c(-c2ccc(O)c([O-])c2)[cH-]c2cc(O)ccc12	O=C1C([O-])=C(c2ccc([O-])c([O-])c2)Cc2cc([O-])ccc21,O=c1c([O-])c(-c2ccc(O)c([O-])c2)[cH-]c2cc([O-])ccc12,O=c1c(O)c(-c2ccc([O-])c([O-])c2)[cH-]c2cc([O-])ccc12,O=c1c([O-])c(-c2ccc([O-])c([O-])c2)[cH-]c2cc(O)ccc12,O=c1c([O-])c(-c2ccc([O-])c(O)c2)[cH-]c2cc([O-])ccc12	mol29764	O=C1C(O)=C(c2ccc(O)c(O)c2)Cc2cc(O)ccc21
11.1	AttenGpKa training set	-1	-2	O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=N[C@@H]1[O-],O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=N[C-]1O,O=C1[N-]c2ccc(Cl)cc2C(c2ccccc2)=N[C@@H]1O	O=C1[N-]c2ccc(Cl)cc2C(c2ccccc2)=N[C@@H]1[O-],O=C1[N-]c2ccc(Cl)cc2C(c2ccccc2)=N[C-]1O,O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=N[C-]1[O-]	mol29765	O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O
1.8	AttenGpKa training set	1	0	O[C@H]1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=[OH+],O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=[NH+][C@@H]1O	O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=N[C@@H]1O	mol29765	O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O
10.22	AttenGpKa training set	0	-1	OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	[O-][C@H]1[C@H](Oc2ccc(CO)cc2)O[C@H](CO)[C@@H](O)[C@@H]1O,[O-]Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,[O-]C[C@H]1O[C@@H](Oc2ccc(CO)cc2)[C@H](O)[C@@H](O)[C@@H]1O,[O-][C@@H]1[C@@H](O)[C@H](Oc2ccc(CO)cc2)O[C@H](CO)[C@H]1O,[O-][C@H]1[C@H](O)[C@@H](O)[C@H](Oc2ccc(CO)cc2)O[C@@H]1CO	mol29766	OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
3.49	AttenGpKa training set	0	-1	CN(C)C(=O)n1[nH+]c(C(C)(C)C)nc1SCC(=O)[O-],CN(C)C(=O)n1nc(C(C)(C)C)nc1SCC(=O)O,CN(C)C(=O)n1nc(C(C)(C)C)[nH+]c1SCC(=O)[O-]	CN(C)C(=O)n1nc(C(C)(C)C)nc1SCC(=O)[O-]	mol15572	CN(C)C(=O)n1nc(C(C)(C)C)nc1SCC(=O)O
3.36	AttenGpKa training set	2	1	C[NH+]1CCC([NH+](c2ccccc2)c2cccs2)CC1	C[NH+]1CCC(N(c2ccccc2)c2cccs2)CC1,CN1CCC([NH+](c2ccccc2)c2cccs2)CC1	mol29767	CN1CCC(N(c2ccccc2)c2cccs2)CC1
8.39	AttenGpKa training set	1	0	C[NH+]1CCC(N(c2ccccc2)c2cccs2)CC1,CN1CCC([NH+](c2ccccc2)c2cccs2)CC1	CN1CCC(N(c2ccccc2)c2cccs2)CC1	mol29767	CN1CCC(N(c2ccccc2)c2cccs2)CC1
5.04	AttenGpKa training set	1	0	Nc1nc(NC2CC2)c2[nH+]cn([C@H]3C=C[C@@H](CO)C3)c2n1,Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](C[OH2+])C3)c2n1,[NH3+]c1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1,Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2[nH+]1,Nc1nc2c(ncn2[C@H]2C=C[C@@H](CO)C2)c(NC2CC2)[nH+]1,Nc1nc([NH2+]C2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1	Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1	mol29768	Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1
2.16	AttenGpKa training set	2	1	COc1ccc(CN(CCN(C)C)c2[nH+]ccc[nH+]2)cc1,COc1ccc(CN(CC[NH+](C)C)c2nccc[nH+]2)cc1,COc1ccc(C[NH+](CCN(C)C)c2nccc[nH+]2)cc1,COc1ccc(C[NH+](CC[NH+](C)C)c2ncccn2)cc1	COc1ccc(C[NH+](CCN(C)C)c2ncccn2)cc1,COc1ccc(CN(CC[NH+](C)C)c2ncccn2)cc1,COc1ccc(CN(CCN(C)C)c2nccc[nH+]2)cc1	mol4180	COc1ccc(CN(CCN(C)C)c2ncccn2)cc1
8.96	AttenGpKa training set	1	0	COc1ccc(C[NH+](CCN(C)C)c2ncccn2)cc1,COc1ccc(CN(CC[NH+](C)C)c2ncccn2)cc1,COc1ccc(CN(CCN(C)C)c2nccc[nH+]2)cc1	COc1ccc(CN(CCN(C)C)c2ncccn2)cc1	mol4180	COc1ccc(CN(CCN(C)C)c2ncccn2)cc1
9.36	AttenGpKa training set	1	0	C/C=C1/C(=O)Nc2cccc(CC[NH+](CCC)CCC)c21,C/C=C1/C(=[OH+])Nc2cccc(CCN(CCC)CCC)c21	C/C=C1/C(=O)Nc2cccc(CCN(CCC)CCC)c21	mol29769	C/C=C1/C(=O)Nc2cccc(CCN(CCC)CCC)c21
7.29	AttenGpKa training set	-1	-2	Nc1nc2c(ncn2CCOCP(=O)([O-])[O-])c(O)[nH+]1,Nc1nc(O)c2[nH+]cn(CCOCP(=O)([O-])[O-])c2n1,Nc1nc(O)c2ncn(CCOCP(=O)([O-])O)c2n1,[NH-]c1nc(O)c2ncn(CCOCP(=O)(O)O)c2n1,[NH3+]c1nc([O-])c2[nH+]cn(CCOCP(=O)([O-])[O-])c2n1,[NH3+]c1nc(O)c2ncn(CCOCP(=O)([O-])[O-])c2n1,Nc1nc([O-])c2ncn(CCOCP(=O)(O)O)c2n1,Nc1nc(O)c2ncn(CCOCP(=O)([O-])[O-])c2[nH+]1,Nc1nc([O-])c2[nH+]cn(CCOCP(=O)([O-])O)c2n1,Nc1nc([O-])c2[nH+]cn(CCOCP(=O)([O-])[O-])c2[nH+]1,Nc1nc([O-])c2ncn(CCOCP(=O)([O-])O)c2[nH+]1,Nc1nc(O)c2ncn(CCO[CH-]P(=O)(O)O)c2n1,[NH3+]c1nc([O-])c2ncn(CCOCP(=O)([O-])[O-])c2[nH+]1,[NH3+]c1nc([O-])c2ncn(CCOCP(=O)([O-])O)c2n1	Nc1nc([O-])c2ncn(CCO[CH-]P(=O)(O)O)c2n1,[NH3+]c1nc([O-])c2ncn(CCOCP(=O)([O-])[O-])c2n1,Nc1nc([O-])c2ncn(CCOCP(=O)([O-])[O-])c2[nH+]1,Nc1nc([O-])c2ncn(CCOCP(=O)([O-])O)c2n1,[NH-]c1nc(O)c2ncn(CCO[CH-]P(=O)(O)O)c2n1,Nc1nc(O)c2ncn(CCO[CH-]P(=O)([O-])O)c2n1,[NH-]c1nc([O-])c2ncn(CCOCP(=O)(O)O)c2n1,Nc1nc([O-])c2[nH+]cn(CCOCP(=O)([O-])[O-])c2n1,Nc1nc(O)c2ncn(CCOCP(=O)([O-])[O-])c2n1,[NH-]c1nc(O)c2ncn(CCOCP(=O)([O-])O)c2n1	mol29770	Nc1nc(O)c2ncn(CCOCP(=O)(O)O)c2n1
10.02	AttenGpKa training set	-2	-3	Nc1nc([O-])c2ncn(CCO[CH-]P(=O)(O)O)c2n1,[NH3+]c1nc([O-])c2ncn(CCOCP(=O)([O-])[O-])c2n1,Nc1nc([O-])c2ncn(CCOCP(=O)([O-])[O-])c2[nH+]1,Nc1nc([O-])c2ncn(CCOCP(=O)([O-])O)c2n1,[NH-]c1nc(O)c2ncn(CCO[CH-]P(=O)(O)O)c2n1,Nc1nc(O)c2ncn(CCO[CH-]P(=O)([O-])O)c2n1,[NH-]c1nc([O-])c2ncn(CCOCP(=O)(O)O)c2n1,Nc1nc([O-])c2[nH+]cn(CCOCP(=O)([O-])[O-])c2n1,Nc1nc(O)c2ncn(CCOCP(=O)([O-])[O-])c2n1,[NH-]c1nc(O)c2ncn(CCOCP(=O)([O-])O)c2n1	Nc1nc(O)c2ncn(CCO[CH-]P(=O)([O-])[O-])c2n1,[NH-]c1nc(O)c2ncn(CCO[CH-]P(=O)([O-])O)c2n1,[NH-]c1nc(O)c2ncn(CCOCP(=O)([O-])[O-])c2n1,[NH-]c1nc([O-])c2ncn(CCOCP(=O)([O-])O)c2n1,Nc1nc([O-])c2ncn(CCO[CH-]P(=O)([O-])O)c2n1,[NH-]c1nc([O-])c2ncn(CCO[CH-]P(=O)(O)O)c2n1,Nc1nc([O-])c2ncn(CCOCP(=O)([O-])[O-])c2n1	mol29770	Nc1nc(O)c2ncn(CCOCP(=O)(O)O)c2n1
7.05	AttenGpKa training set	0	-1	O=C1c2ccc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O	O=C1c2ccc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C-]1O,O=C1c2ccc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1[O-],O=C1c2ccc(O)cc2O[C@H](c2ccc(O)c([O-])c2)[C@H]1O,O=C1c2ccc(O)cc2O[C@H](c2ccc([O-])c(O)c2)[C@H]1O,O=C1c2ccc([O-])cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O	mol29771	O=C1c2ccc(O)cc2OC(c2ccc(O)c(O)c2)C1O
9.01	AttenGpKa training set	-1	-2	O=C1c2ccc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C-]1O,O=C1c2ccc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1[O-],O=C1c2ccc(O)cc2O[C@H](c2ccc(O)c([O-])c2)[C@H]1O,O=C1c2ccc(O)cc2O[C@H](c2ccc([O-])c(O)c2)[C@H]1O,O=C1c2ccc([O-])cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O	O=C1c2ccc(O)cc2O[C@H](c2ccc(O)c([O-])c2)[C@H]1[O-],O=C1c2ccc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C-]1[O-],O=C1c2ccc(O)cc2O[C@H](c2ccc([O-])c(O)c2)[C@H]1[O-],O=C1c2ccc([O-])cc2O[C@H](c2ccc(O)c([O-])c2)[C@H]1O,O=C1c2ccc(O)cc2O[C@H](c2ccc([O-])c(O)c2)[C-]1O,O=C1c2ccc([O-])cc2O[C@H](c2ccc(O)c(O)c2)[C-]1O,O=C1c2ccc(O)cc2O[C@H](c2ccc(O)c([O-])c2)[C-]1O,O=C1c2ccc(O)cc2O[C@H](c2ccc([O-])c([O-])c2)[C@H]1O,O=C1c2ccc([O-])cc2O[C@H](c2ccc([O-])c(O)c2)[C@H]1O,O=C1c2ccc([O-])cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1[O-]	mol29771	O=C1c2ccc(O)cc2OC(c2ccc(O)c(O)c2)C1O
13.25	AttenGpKa training set	-3	-4	O=C1c2ccc(O)cc2O[C@H](c2ccc([O-])c([O-])c2)[C-]1O,O=C1c2ccc(O)cc2O[C@H](c2ccc([O-])c([O-])c2)[C@H]1[O-],O=C1c2ccc([O-])cc2O[C@H](c2ccc([O-])c(O)c2)[C@H]1[O-],O=C1c2ccc([O-])cc2O[C@H](c2ccc(O)c(O)c2)[C-]1[O-],O=C1c2ccc(O)cc2O[C@H](c2ccc(O)c([O-])c2)[C-]1[O-],O=C1c2ccc([O-])cc2O[C@H](c2ccc(O)c([O-])c2)[C-]1O,O=C1c2ccc([O-])cc2O[C@H](c2ccc([O-])c([O-])c2)[C@H]1O,O=C1c2ccc([O-])cc2O[C@H](c2ccc(O)c([O-])c2)[C@H]1[O-],O=C1c2ccc([O-])cc2O[C@H](c2ccc([O-])c(O)c2)[C-]1O,O=C1c2ccc(O)cc2O[C@H](c2ccc([O-])c(O)c2)[C-]1[O-]	O=C1c2ccc([O-])cc2O[C@H](c2ccc(O)c([O-])c2)[C-]1[O-],O=C1c2ccc([O-])cc2O[C@H](c2ccc([O-])c([O-])c2)[C@H]1[O-],O=C1c2ccc(O)cc2O[C@H](c2ccc([O-])c([O-])c2)[C-]1[O-],O=C1c2ccc([O-])cc2O[C@H](c2ccc([O-])c([O-])c2)[C-]1O,O=C1c2ccc([O-])cc2O[C@H](c2ccc([O-])c(O)c2)[C-]1[O-]	mol29771	O=C1c2ccc(O)cc2OC(c2ccc(O)c(O)c2)C1O
9.09	AttenGpKa training set	-1	-2	COc1cc2c(c(O)c1OC)C(=O)c1cc([O-])ccc1C2,COc1cc2c(c([O-])c1OC)C(=O)c1cc(O)ccc1C2	COc1cc2c(c([O-])c1OC)C(=O)c1cc([O-])ccc1C2	mol29772	COc1cc2c(c(O)c1OC)C(=O)c1cc(O)ccc1C2
7.37	AttenGpKa training set	-1	-2	Nc1nc([NH3+])nc2c1ncn2CCOCP(=O)([O-])[O-],Nc1nc(N)c2ncn(CCOCP(=O)([O-])O)c2n1,Nc1nc(N)c2[nH+]cn(CCOCP(=O)([O-])[O-])c2n1,Nc1nc2c(ncn2CCOCP(=O)([O-])[O-])c(N)[nH+]1,[NH-]c1nc(N)nc2c1ncn2CCOCP(=O)(O)O,Nc1nc(N)c2ncn(CCO[CH-]P(=O)(O)O)c2n1,[NH-]c1nc(N)c2ncn(CCOCP(=O)(O)O)c2n1,Nc1nc(N)c2ncn(CCOCP(=O)([O-])[O-])c2[nH+]1,Nc1nc([NH3+])c2ncn(CCOCP(=O)([O-])[O-])c2n1	Nc1nc(N)c2ncn(CCO[CH-]P(=O)([O-])O)c2n1,[NH-]c1nc(N)nc2c1ncn2CCOCP(=O)([O-])O,Nc1nc(N)c2ncn(CCOCP(=O)([O-])[O-])c2n1,[NH-]c1nc(N)c2ncn(CCOCP(=O)([O-])O)c2n1,[NH-]c1nc([NH-])c2ncn(CCOCP(=O)(O)O)c2n1,[NH-]c1nc(N)nc2c1ncn2CCO[CH-]P(=O)(O)O,[NH-]c1nc(N)c2ncn(CCO[CH-]P(=O)(O)O)c2n1	mol29773	Nc1nc(N)c2ncn(CCOCP(=O)(O)O)c2n1
4.89	AttenGpKa training set	0	-1	Nc1nc2c([nH+]cn2CCOCP(=O)([O-])[O-])c(N)[nH+]1,Nc1nc(N)c2ncn(CCOCP(=O)(O)O)c2n1,[NH3+]c1nc([NH3+])c2ncn(CCOCP(=O)([O-])[O-])c2n1,Nc1nc(N)c2[nH+]cn(CCOCP(=O)([O-])[O-])c2[nH+]1,Nc1nc([NH3+])nc2c1ncn2CCOCP(=O)([O-])O,Nc1[nH+]c([NH3+])nc2c1ncn2CCOCP(=O)([O-])[O-],Nc1nc([NH3+])c2[nH+]cn(CCOCP(=O)([O-])[O-])c2n1,Nc1nc2c(ncn2CCOCP(=O)([O-])[O-])c([NH3+])[nH+]1,Nc1[nH+]c(N)c2ncn(CCOCP(=O)([O-])[O-])c2[nH+]1,Nc1nc2c(ncn2CCOCP(=O)([O-])O)c(N)[nH+]1,Nc1nc([NH3+])[nH+]c2c1ncn2CCOCP(=O)([O-])[O-],Nc1nc([NH3+])c2ncn(CCOCP(=O)([O-])[O-])c2[nH+]1,Nc1nc(N)c2[nH+]cn(CCOCP(=O)([O-])O)c2n1,Nc1nc([NH3+])nc2c1[nH+]cn2CCOCP(=O)([O-])[O-],Nc1nc(N)c2ncn(CCOCP(=O)([O-])O)c2[nH+]1,Nc1nc([NH3+])c2ncn(CCOCP(=O)([O-])O)c2n1	Nc1nc([NH3+])nc2c1ncn2CCOCP(=O)([O-])[O-],Nc1nc(N)c2ncn(CCOCP(=O)([O-])O)c2n1,Nc1nc(N)c2[nH+]cn(CCOCP(=O)([O-])[O-])c2n1,Nc1nc2c(ncn2CCOCP(=O)([O-])[O-])c(N)[nH+]1,[NH-]c1nc(N)nc2c1ncn2CCOCP(=O)(O)O,Nc1nc(N)c2ncn(CCO[CH-]P(=O)(O)O)c2n1,[NH-]c1nc(N)c2ncn(CCOCP(=O)(O)O)c2n1,Nc1nc(N)c2ncn(CCOCP(=O)([O-])[O-])c2[nH+]1,Nc1nc([NH3+])c2ncn(CCOCP(=O)([O-])[O-])c2n1	mol29773	Nc1nc(N)c2ncn(CCOCP(=O)(O)O)c2n1
7.04	AttenGpKa training set	1	0	O=C1[C@@H]2[C@@H](C[NH+]3CCC[C@@H]23)C(=O)N1Cc1ccc(F)cc1	O=C1[C@@H]2[C@@H](CN3CCC[C@@H]23)C(=O)N1Cc1ccc(F)cc1	mol269	O=C1[C@@H]2[C@@H](CN3CCC[C@@H]23)C(=O)N1Cc1ccc(F)cc1
9.3	AttenGpKa training set	0	-1	CC[C@@H]1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1	CC[C@@H]1NC(=O)c2cc(S([NH-])(=O)=O)c(Cl)cc2N1,CC[C@@H]1[N-]C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1,CC[C@H]1[N-]c2cc(Cl)c(S(N)(=O)=O)cc2C(=O)N1	mol29774	CCC1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1
10.7	AttenGpKa training set	0	-1	CC[C@@H]1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1	CC[C@@H]1NC(=O)c2cc(S([NH-])(=O)=O)c(Cl)cc2N1,CC[C@@H]1[N-]C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1,CC[C@H]1[N-]c2cc(Cl)c(S(N)(=O)=O)cc2C(=O)N1	mol29774	CCC1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1
10.0	AttenGpKa training set	-1	-2	CCc1cnc(C2=N[C@](C)(C(C)C)C(=O)N2)c(C(=O)[O-])c1,CCc1cnc(C2=N[C@](C)(C(C)C)C(=O)[N-]2)c(C(=O)O)c1	CCc1cnc(C2=N[C@](C)(C(C)C)C(=O)[N-]2)c(C(=O)[O-])c1	mol29775	CCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1
3.905	AttenGpKa training set	0	-1	CCc1cnc(C2=[NH+][C@](C)(C(C)C)C(=O)N2)c(C(=O)[O-])c1,CCc1cnc(C2=N[C@](C)(C(C)C)C(=O)N2)c(C(=O)O)c1,CCc1c[nH+]c(C2=N[C@](C)(C(C)C)C(=O)N2)c(C(=O)[O-])c1	CCc1cnc(C2=N[C@](C)(C(C)C)C(=O)N2)c(C(=O)[O-])c1,CCc1cnc(C2=N[C@](C)(C(C)C)C(=O)[N-]2)c(C(=O)O)c1	mol29775	CCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1
1.89	AttenGpKa training set	1	0	CCc1c[nH+]c(C2=N[C@](C)(C(C)C)C(=O)N2)c(C(=O)O)c1,CCc1cnc(C2=N[C@](C)(C(C)C)C(=O)N2)c(C(O)=[OH+])c1,CCc1cnc(C2=[NH+][C@](C)(C(C)C)C(=O)N2)c(C(=O)O)c1,CCc1cnc(C2=N[C@](C)(C(C)C)C(=[OH+])N2)c(C(=O)O)c1,CCc1c[nH+]c(C2=[NH+][C@](C)(C(C)C)C(=O)N2)c(C(=O)[O-])c1	CCc1cnc(C2=[NH+][C@](C)(C(C)C)C(=O)N2)c(C(=O)[O-])c1,CCc1cnc(C2=N[C@](C)(C(C)C)C(=O)N2)c(C(=O)O)c1,CCc1c[nH+]c(C2=N[C@](C)(C(C)C)C(=O)N2)c(C(=O)[O-])c1	mol29775	CCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1
9.3	AttenGpKa training set	1	0	C[NH+]1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2	CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2	mol5195	CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2
9.6	AttenGpKa training set	1	0	C[NH+]1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2	CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2	mol16297	CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2
8.77	AttenGpKa training set	0	-1	Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](O)C2	[O-]c1ccc([C@@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc1O,[O-]c1cc([C@@H]2Oc3cc(O)cc(O)c3C[C@H]2O)ccc1O,[O-]c1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](O)C2,[O-][C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1,[O-]c1cc(O)cc2c1C[C@@H](O)[C@H](c1ccc(O)c(O)c1)O2	mol29776	Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)[C@H](O)C2
9.97	AttenGpKa training set	-2	-3	[O-]c1cc([C@@H]2Oc3cc(O)cc([O-])c3C[C@H]2O)ccc1O,[O-]c1cc(O)c2c(c1)O[C@@H](c1ccc([O-])c(O)c1)[C@H](O)C2,[O-]c1ccc([C@@H]2Oc3cc(O)cc(O)c3C[C@H]2[O-])cc1O,[O-]c1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H]([O-])C2,[O-]c1ccc([C@@H]2Oc3cc(O)cc([O-])c3C[C@H]2O)cc1O,[O-]c1cc([C@@H]2Oc3cc(O)cc(O)c3C[C@H]2[O-])ccc1O,[O-]c1cc(O)cc2c1C[C@@H]([O-])[C@H](c1ccc(O)c(O)c1)O2,[O-]c1cc(O)c2c(c1)O[C@@H](c1ccc(O)c([O-])c1)[C@H](O)C2,[O-]c1ccc([C@@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc1[O-],[O-]c1cc([O-])c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](O)C2	[O-]c1cc([C@@H]2Oc3cc(O)cc([O-])c3C[C@H]2[O-])ccc1O,[O-]c1cc(O)c2c(c1)O[C@@H](c1ccc(O)c([O-])c1)[C@H]([O-])C2,[O-]c1cc([O-])c2c(c1)O[C@@H](c1ccc(O)c([O-])c1)[C@H](O)C2,[O-]c1ccc([C@@H]2Oc3cc(O)cc(O)c3C[C@H]2[O-])cc1[O-],[O-]c1cc(O)c2c(c1)O[C@@H](c1ccc([O-])c([O-])c1)[C@H](O)C2,[O-]c1cc([O-])c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H]([O-])C2,[O-]c1ccc([C@@H]2Oc3cc(O)cc([O-])c3C[C@H]2[O-])cc1O,[O-]c1cc(O)c2c(c1)O[C@@H](c1ccc([O-])c(O)c1)[C@H]([O-])C2,[O-]c1ccc([C@@H]2Oc3cc(O)cc([O-])c3C[C@H]2O)cc1[O-],[O-]c1cc([O-])c2c(c1)O[C@@H](c1ccc([O-])c(O)c1)[C@H](O)C2	mol29776	Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)[C@H](O)C2
11.99	AttenGpKa training set	-3	-4	[O-]c1cc([C@@H]2Oc3cc(O)cc([O-])c3C[C@H]2[O-])ccc1O,[O-]c1cc(O)c2c(c1)O[C@@H](c1ccc(O)c([O-])c1)[C@H]([O-])C2,[O-]c1cc([O-])c2c(c1)O[C@@H](c1ccc(O)c([O-])c1)[C@H](O)C2,[O-]c1ccc([C@@H]2Oc3cc(O)cc(O)c3C[C@H]2[O-])cc1[O-],[O-]c1cc(O)c2c(c1)O[C@@H](c1ccc([O-])c([O-])c1)[C@H](O)C2,[O-]c1cc([O-])c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H]([O-])C2,[O-]c1ccc([C@@H]2Oc3cc(O)cc([O-])c3C[C@H]2[O-])cc1O,[O-]c1cc(O)c2c(c1)O[C@@H](c1ccc([O-])c(O)c1)[C@H]([O-])C2,[O-]c1ccc([C@@H]2Oc3cc(O)cc([O-])c3C[C@H]2O)cc1[O-],[O-]c1cc([O-])c2c(c1)O[C@@H](c1ccc([O-])c(O)c1)[C@H](O)C2	[O-]c1cc(O)c2c(c1)O[C@@H](c1ccc([O-])c([O-])c1)[C@H]([O-])C2,[O-]c1cc([O-])c2c(c1)O[C@@H](c1ccc([O-])c(O)c1)[C@H]([O-])C2,[O-]c1ccc([C@@H]2Oc3cc(O)cc([O-])c3C[C@H]2[O-])cc1[O-],[O-]c1cc([O-])c2c(c1)O[C@@H](c1ccc(O)c([O-])c1)[C@H]([O-])C2,[O-]c1cc([O-])c2c(c1)O[C@@H](c1ccc([O-])c([O-])c1)[C@H](O)C2	mol29776	Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)[C@H](O)C2
8.79	AttenGpKa training set	-1	-2	[O-]c1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2,[O-]c1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)cc1O,[O-]c1cc(O)cc2c1C[C@H](O)[C@@H](c1ccc(O)c(O)c1)O2,[O-]c1cc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)ccc1O,[O-][C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1	[O-]c1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2[O-])cc1O,[O-]c1cc(O)c2c(c1)O[C@H](c1ccc(O)c([O-])c1)[C@@H](O)C2,[O-]c1cc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2[O-])ccc1O,[O-]c1ccc([C@H]2Oc3cc(O)cc([O-])c3C[C@@H]2O)cc1O,[O-]c1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)cc1[O-],[O-]c1cc(O)cc2c1C[C@H]([O-])[C@@H](c1ccc(O)c(O)c1)O2,[O-]c1cc([O-])c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2,[O-]c1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H]([O-])C2,[O-]c1cc(O)c2c(c1)O[C@H](c1ccc([O-])c(O)c1)[C@@H](O)C2,[O-]c1cc([C@H]2Oc3cc(O)cc([O-])c3C[C@@H]2O)ccc1O	mol29777	Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2
9.44	AttenGpKa training set	-1	-2	[O-]c1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2,[O-]c1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)cc1O,[O-]c1cc(O)cc2c1C[C@H](O)[C@@H](c1ccc(O)c(O)c1)O2,[O-]c1cc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)ccc1O,[O-][C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1	[O-]c1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2[O-])cc1O,[O-]c1cc(O)c2c(c1)O[C@H](c1ccc(O)c([O-])c1)[C@@H](O)C2,[O-]c1cc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2[O-])ccc1O,[O-]c1ccc([C@H]2Oc3cc(O)cc([O-])c3C[C@@H]2O)cc1O,[O-]c1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)cc1[O-],[O-]c1cc(O)cc2c1C[C@H]([O-])[C@@H](c1ccc(O)c(O)c1)O2,[O-]c1cc([O-])c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2,[O-]c1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H]([O-])C2,[O-]c1cc(O)c2c(c1)O[C@H](c1ccc([O-])c(O)c1)[C@@H](O)C2,[O-]c1cc([C@H]2Oc3cc(O)cc([O-])c3C[C@@H]2O)ccc1O	mol29777	Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2
11.18	AttenGpKa training set	-2	-3	[O-]c1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2[O-])cc1O,[O-]c1cc(O)c2c(c1)O[C@H](c1ccc(O)c([O-])c1)[C@@H](O)C2,[O-]c1cc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2[O-])ccc1O,[O-]c1ccc([C@H]2Oc3cc(O)cc([O-])c3C[C@@H]2O)cc1O,[O-]c1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)cc1[O-],[O-]c1cc(O)cc2c1C[C@H]([O-])[C@@H](c1ccc(O)c(O)c1)O2,[O-]c1cc([O-])c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2,[O-]c1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H]([O-])C2,[O-]c1cc(O)c2c(c1)O[C@H](c1ccc([O-])c(O)c1)[C@@H](O)C2,[O-]c1cc([C@H]2Oc3cc(O)cc([O-])c3C[C@@H]2O)ccc1O	[O-]c1ccc([C@H]2Oc3cc(O)cc([O-])c3C[C@@H]2O)cc1[O-],[O-]c1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2[O-])cc1[O-],[O-]c1cc([O-])c2c(c1)O[C@H](c1ccc([O-])c(O)c1)[C@@H](O)C2,[O-]c1cc(O)c2c(c1)O[C@H](c1ccc(O)c([O-])c1)[C@@H]([O-])C2,[O-]c1cc([O-])c2c(c1)O[C@H](c1ccc(O)c([O-])c1)[C@@H](O)C2,[O-]c1cc(O)c2c(c1)O[C@H](c1ccc([O-])c([O-])c1)[C@@H](O)C2,[O-]c1ccc([C@H]2Oc3cc(O)cc([O-])c3C[C@@H]2[O-])cc1O,[O-]c1cc([C@H]2Oc3cc(O)cc([O-])c3C[C@@H]2[O-])ccc1O,[O-]c1cc([O-])c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H]([O-])C2,[O-]c1cc(O)c2c(c1)O[C@H](c1ccc([O-])c(O)c1)[C@@H]([O-])C2	mol29777	Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2
13.25	AttenGpKa training set	-4	-5	[O-]c1ccc([C@H]2Oc3cc(O)cc([O-])c3C[C@@H]2[O-])cc1[O-],[O-]c1cc([O-])c2c(c1)O[C@H](c1ccc([O-])c([O-])c1)[C@@H](O)C2,[O-]c1cc(O)c2c(c1)O[C@H](c1ccc([O-])c([O-])c1)[C@@H]([O-])C2,[O-]c1cc([O-])c2c(c1)O[C@H](c1ccc(O)c([O-])c1)[C@@H]([O-])C2,[O-]c1cc([O-])c2c(c1)O[C@H](c1ccc([O-])c(O)c1)[C@@H]([O-])C2	[O-]c1cc([O-])c2c(c1)O[C@H](c1ccc([O-])c([O-])c1)[C@@H]([O-])C2	mol29777	Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2
4.6	AttenGpKa training set	0	-1	Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2	[O-]c1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2,[O-]c1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)cc1O,[O-]c1cc(O)cc2c1C[C@H](O)[C@@H](c1ccc(O)c(O)c1)O2,[O-]c1cc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)ccc1O,[O-][C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1	mol29777	Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2
9.0	AttenGpKa training set	-1	-2	[O-]c1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@@H](O)C2,[O-]c1ccc([C@@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)cc1O,[O-][C@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1,[O-]c1cc([C@@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)ccc1O,[O-]c1cc(O)cc2c1C[C@H](O)[C@H](c1ccc(O)c(O)c1)O2	[O-]c1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@@H]([O-])C2,[O-]c1cc([C@@H]2Oc3cc(O)cc(O)c3C[C@@H]2[O-])ccc1O,[O-]c1cc(O)c2c(c1)O[C@@H](c1ccc(O)c([O-])c1)[C@@H](O)C2,[O-]c1ccc([C@@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)cc1[O-],[O-]c1ccc([C@@H]2Oc3cc(O)cc([O-])c3C[C@@H]2O)cc1O,[O-]c1cc([C@@H]2Oc3cc(O)cc([O-])c3C[C@@H]2O)ccc1O,[O-]c1cc([O-])c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@@H](O)C2,[O-]c1ccc([C@@H]2Oc3cc(O)cc(O)c3C[C@@H]2[O-])cc1O,[O-]c1cc(O)c2c(c1)O[C@@H](c1ccc([O-])c(O)c1)[C@@H](O)C2,[O-]c1cc(O)cc2c1C[C@H]([O-])[C@H](c1ccc(O)c(O)c1)O2	mol29778	Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)[C@@H](O)C2
12.2	AttenGpKa training set	-4	-5	[O-]c1cc([O-])c2c(c1)O[C@@H](c1ccc(O)c([O-])c1)[C@@H]([O-])C2,[O-]c1cc(O)c2c(c1)O[C@@H](c1ccc([O-])c([O-])c1)[C@@H]([O-])C2,[O-]c1cc([O-])c2c(c1)O[C@@H](c1ccc([O-])c(O)c1)[C@@H]([O-])C2,[O-]c1cc([O-])c2c(c1)O[C@@H](c1ccc([O-])c([O-])c1)[C@@H](O)C2,[O-]c1ccc([C@@H]2Oc3cc(O)cc([O-])c3C[C@@H]2[O-])cc1[O-]	[O-]c1cc([O-])c2c(c1)O[C@@H](c1ccc([O-])c([O-])c1)[C@@H]([O-])C2	mol29778	Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)[C@@H](O)C2
10.2	AttenGpKa training set	-2	-3	[O-]c1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@@H]([O-])C2,[O-]c1cc([C@@H]2Oc3cc(O)cc(O)c3C[C@@H]2[O-])ccc1O,[O-]c1cc(O)c2c(c1)O[C@@H](c1ccc(O)c([O-])c1)[C@@H](O)C2,[O-]c1ccc([C@@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)cc1[O-],[O-]c1ccc([C@@H]2Oc3cc(O)cc([O-])c3C[C@@H]2O)cc1O,[O-]c1cc([C@@H]2Oc3cc(O)cc([O-])c3C[C@@H]2O)ccc1O,[O-]c1cc([O-])c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@@H](O)C2,[O-]c1ccc([C@@H]2Oc3cc(O)cc(O)c3C[C@@H]2[O-])cc1O,[O-]c1cc(O)c2c(c1)O[C@@H](c1ccc([O-])c(O)c1)[C@@H](O)C2,[O-]c1cc(O)cc2c1C[C@H]([O-])[C@H](c1ccc(O)c(O)c1)O2	[O-]c1ccc([C@@H]2Oc3cc(O)cc(O)c3C[C@@H]2[O-])cc1[O-],[O-]c1ccc([C@@H]2Oc3cc(O)cc([O-])c3C[C@@H]2O)cc1[O-],[O-]c1cc(O)c2c(c1)O[C@@H](c1ccc([O-])c(O)c1)[C@@H]([O-])C2,[O-]c1cc(O)c2c(c1)O[C@@H](c1ccc([O-])c([O-])c1)[C@@H](O)C2,[O-]c1cc([C@@H]2Oc3cc(O)cc([O-])c3C[C@@H]2[O-])ccc1O,[O-]c1cc([O-])c2c(c1)O[C@@H](c1ccc(O)c([O-])c1)[C@@H](O)C2,[O-]c1ccc([C@@H]2Oc3cc(O)cc([O-])c3C[C@@H]2[O-])cc1O,[O-]c1cc(O)c2c(c1)O[C@@H](c1ccc(O)c([O-])c1)[C@@H]([O-])C2,[O-]c1cc([O-])c2c(c1)O[C@@H](c1ccc([O-])c(O)c1)[C@@H](O)C2,[O-]c1cc([O-])c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@@H]([O-])C2	mol29778	Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)[C@@H](O)C2
8.71	AttenGpKa training set	0	-1	Oc1ccc2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@@H](O)C2	[O-]c1ccc2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@@H](O)C2,[O-]c1cc([C@H]2Oc3cc(O)ccc3C[C@@H]2O)cc(O)c1O,[O-]c1c(O)cc([C@H]2Oc3cc(O)ccc3C[C@@H]2O)cc1O,[O-][C@H]1Cc2ccc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1	mol29779	Oc1ccc2c(c1)OC(c1cc(O)c(O)c(O)c1)C(O)C2
9.73	AttenGpKa training set	-2	-3	[O-]c1cc([C@H]2Oc3cc(O)ccc3C[C@@H]2O)cc(O)c1[O-],[O-]c1ccc2c(c1)O[C@H](c1cc(O)c([O-])c(O)c1)[C@@H](O)C2,[O-]c1ccc2c(c1)O[C@H](c1cc([O-])c(O)c(O)c1)[C@@H](O)C2,[O-]c1cc([C@H]2Oc3cc(O)ccc3C[C@@H]2O)cc([O-])c1O,[O-]c1cc([C@H]2Oc3cc(O)ccc3C[C@@H]2[O-])cc(O)c1O,[O-]c1ccc2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@@H]([O-])C2,[O-]c1c(O)cc([C@H]2Oc3cc(O)ccc3C[C@@H]2[O-])cc1O	[O-]c1ccc2c(c1)O[C@H](c1cc([O-])c(O)c(O)c1)[C@@H]([O-])C2,[O-]c1ccc2c(c1)O[C@H](c1cc(O)c([O-])c(O)c1)[C@@H]([O-])C2,[O-]c1cc([C@H]2Oc3cc(O)ccc3C[C@@H]2[O-])cc(O)c1[O-],[O-]c1ccc2c(c1)O[C@H](c1cc([O-])c(O)c([O-])c1)[C@@H](O)C2,[O-]c1cc([C@H]2Oc3cc(O)ccc3C[C@@H]2O)cc([O-])c1[O-],[O-]c1ccc2c(c1)O[C@H](c1cc([O-])c([O-])c(O)c1)[C@@H](O)C2,[O-]c1cc([C@H]2Oc3cc(O)ccc3C[C@@H]2[O-])cc([O-])c1O	mol29779	Oc1ccc2c(c1)OC(c1cc(O)c(O)c(O)c1)C(O)C2
11.09	AttenGpKa training set	-3	-4	[O-]c1ccc2c(c1)O[C@H](c1cc([O-])c(O)c(O)c1)[C@@H]([O-])C2,[O-]c1ccc2c(c1)O[C@H](c1cc(O)c([O-])c(O)c1)[C@@H]([O-])C2,[O-]c1cc([C@H]2Oc3cc(O)ccc3C[C@@H]2[O-])cc(O)c1[O-],[O-]c1ccc2c(c1)O[C@H](c1cc([O-])c(O)c([O-])c1)[C@@H](O)C2,[O-]c1cc([C@H]2Oc3cc(O)ccc3C[C@@H]2O)cc([O-])c1[O-],[O-]c1ccc2c(c1)O[C@H](c1cc([O-])c([O-])c(O)c1)[C@@H](O)C2,[O-]c1cc([C@H]2Oc3cc(O)ccc3C[C@@H]2[O-])cc([O-])c1O	[O-]c1cc([C@H]2Oc3cc(O)ccc3C[C@@H]2[O-])cc([O-])c1[O-],[O-]c1ccc2c(c1)O[C@H](c1cc([O-])c(O)c([O-])c1)[C@@H]([O-])C2,[O-]c1ccc2c(c1)O[C@H](c1cc([O-])c([O-])c(O)c1)[C@@H]([O-])C2,[O-]c1ccc2c(c1)O[C@H](c1cc([O-])c([O-])c([O-])c1)[C@@H](O)C2	mol29779	Oc1ccc2c(c1)OC(c1cc(O)c(O)c(O)c1)C(O)C2
13.25	AttenGpKa training set	-4	-5	[O-]c1cc([C@H]2Oc3cc(O)ccc3C[C@@H]2[O-])cc([O-])c1[O-],[O-]c1ccc2c(c1)O[C@H](c1cc([O-])c(O)c([O-])c1)[C@@H]([O-])C2,[O-]c1ccc2c(c1)O[C@H](c1cc([O-])c([O-])c(O)c1)[C@@H]([O-])C2,[O-]c1ccc2c(c1)O[C@H](c1cc([O-])c([O-])c([O-])c1)[C@@H](O)C2	[O-]c1ccc2c(c1)O[C@H](c1cc([O-])c([O-])c([O-])c1)[C@@H]([O-])C2	mol29779	Oc1ccc2c(c1)OC(c1cc(O)c(O)c(O)c1)C(O)C2
8.89	AttenGpKa training set	0	-1	Oc1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@@H]2O	[O-]c1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@@H]2O,[O-][C@@H]1c2ccc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O,[O-]c1cc([C@H]2Oc3cc(O)ccc3[C@@H](O)[C@@H]2O)ccc1O,[O-][C@H]1[C@H](O)c2ccc(O)cc2O[C@@H]1c1ccc(O)c(O)c1,[O-]c1ccc([C@H]2Oc3cc(O)ccc3[C@@H](O)[C@@H]2O)cc1O	mol29780	Oc1ccc2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2O
9.68	AttenGpKa training set	-1	-2	[O-]c1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@@H]2O,[O-][C@@H]1c2ccc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O,[O-]c1cc([C@H]2Oc3cc(O)ccc3[C@@H](O)[C@@H]2O)ccc1O,[O-][C@H]1[C@H](O)c2ccc(O)cc2O[C@@H]1c1ccc(O)c(O)c1,[O-]c1ccc([C@H]2Oc3cc(O)ccc3[C@@H](O)[C@@H]2O)cc1O	[O-]c1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H]([O-])[C@@H]2O,[O-]c1ccc2c(c1)O[C@H](c1ccc(O)c([O-])c1)[C@@H](O)[C@@H]2O,[O-]c1cc([C@H]2Oc3cc(O)ccc3[C@@H]([O-])[C@@H]2O)ccc1O,[O-]c1ccc([C@H]2Oc3cc(O)ccc3[C@@H](O)[C@@H]2[O-])cc1O,[O-]c1ccc2c(c1)O[C@H](c1ccc([O-])c(O)c1)[C@@H](O)[C@@H]2O,[O-]c1ccc([C@H]2Oc3cc(O)ccc3[C@@H](O)[C@@H]2O)cc1[O-],[O-]c1ccc([C@H]2Oc3cc(O)ccc3[C@@H]([O-])[C@@H]2O)cc1O,[O-]c1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@@H]2[O-],[O-][C@H]1[C@H]([O-])c2ccc(O)cc2O[C@@H]1c1ccc(O)c(O)c1,[O-]c1cc([C@H]2Oc3cc(O)ccc3[C@@H](O)[C@@H]2[O-])ccc1O	mol29780	Oc1ccc2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2O
13.2	AttenGpKa training set	-3	-4	[O-]c1ccc2c(c1)O[C@H](c1ccc(O)c([O-])c1)[C@@H](O)[C@@H]2[O-],[O-]c1ccc([C@H]2Oc3cc(O)ccc3[C@@H](O)[C@@H]2[O-])cc1[O-],[O-]c1ccc2c(c1)O[C@H](c1ccc([O-])c(O)c1)[C@@H]([O-])[C@@H]2O,[O-]c1ccc([C@H]2Oc3cc(O)ccc3[C@@H]([O-])[C@@H]2O)cc1[O-],[O-]c1ccc([C@H]2Oc3cc(O)ccc3[C@@H]([O-])[C@@H]2[O-])cc1O,[O-]c1ccc2c(c1)O[C@H](c1ccc([O-])c(O)c1)[C@@H](O)[C@@H]2[O-],[O-]c1ccc2c(c1)O[C@H](c1ccc([O-])c([O-])c1)[C@@H](O)[C@@H]2O,[O-]c1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H]([O-])[C@@H]2[O-],[O-]c1ccc2c(c1)O[C@H](c1ccc(O)c([O-])c1)[C@@H]([O-])[C@@H]2O,[O-]c1cc([C@H]2Oc3cc(O)ccc3[C@@H]([O-])[C@@H]2[O-])ccc1O	[O-]c1ccc2c(c1)O[C@H](c1ccc([O-])c(O)c1)[C@@H]([O-])[C@@H]2[O-],[O-]c1ccc2c(c1)O[C@H](c1ccc(O)c([O-])c1)[C@@H]([O-])[C@@H]2[O-],[O-]c1ccc2c(c1)O[C@H](c1ccc([O-])c([O-])c1)[C@@H]([O-])[C@@H]2O,[O-]c1ccc([C@H]2Oc3cc(O)ccc3[C@@H]([O-])[C@@H]2[O-])cc1[O-],[O-]c1ccc2c(c1)O[C@H](c1ccc([O-])c([O-])c1)[C@@H](O)[C@@H]2[O-]	mol29780	Oc1ccc2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2O
9.3	AttenGpKa training set	1	0	CC(C)(C)[NH2+]C[C@H](O)COc1ccccc1C1CCCC1	CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1	mol117	CC(C)(C)NCC(O)COc1ccccc1C1CCCC1
3.37	AttenGpKa training set	0	-1	CCC(CC)C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	CCC(CC)C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1[O-],CCC(CC)C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H]([O-])[C@H](O)[C@H]1O,CCC(CC)C(=O)O[C@@H]1O[C-](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O,CCC(CC)C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H]([O-])[C@H]1O,CCC(CC)C(=O)O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	mol29782	CCC(CC)C(=O)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
3.89	AttenGpKa training set	0	-1	CC(C)C(O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)C(C)C	CC(C)C(O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1[O-])C(C)C,CC(C)C(O[C@H]1O[C-](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)C(C)C,CC(C)C(O[C@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)C(C)C,CC(C)C(O[C@H]1O[C@H](C(=O)O)[C@@H]([O-])[C@H](O)[C@H]1O)C(C)C,CC(C)C(O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H]([O-])[C@H]1O)C(C)C	mol29784	CC(C)C(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)C(C)C
9.74	AttenGpKa training set	1	0	CC(C)(C)[NH2+]C[C@@H](O)COc1cccc2c1CCC(=O)N2	CC(C)(C)NC[C@@H](O)COc1cccc2c1CCC(=O)N2	mol17463	CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2
9.7	AttenGpKa training set	1	0	COc1ccc([C@@H](C[NH+](C)C)[Si]2(O)CCCCC2)cc1	COc1ccc([C@@H](CN(C)C)[Si]2(O)CCCCC2)cc1	mol20532	COc1ccc(C(CN(C)C)[Si]2(O)CCCCC2)cc1
1.5	AttenGpKa training set	1	0	Cc1ccc2[nH+]c3sc(S(C)(=O)=O)nc3c(O)c2c1,Cc1ccc2nc3sc(S(C)(=O)=O)[nH+]c3c(O)c2c1,Cc1ccc2[nH+]c3sc(S(C)(=O)=O)[nH+]c3c([O-])c2c1	Cc1ccc2nc3sc(S(C)(=O)=O)[nH+]c3c([O-])c2c1,Cc1ccc2nc3sc(S(C)(=O)=O)nc3c(O)c2c1,Cc1ccc2[nH+]c3sc(S(C)(=O)=O)nc3c([O-])c2c1	mol17950	Cc1ccc2nc3sc(S(C)(=O)=O)nc3c(O)c2c1
4.0	AttenGpKa training set	1	0	Cc1ccc2[nH+]c3sc(S(C)(=O)=O)cc3c(O)c2c1,Cc1ccc2nc3sc(S(C)(=O)=[OH+])cc3c(O)c2c1	Cc1ccc2[nH+]c3sc(S(C)(=O)=O)cc3c([O-])c2c1,Cc1ccc2nc3sc(S(C)(=O)=O)cc3c(O)c2c1	mol29785	Cc1ccc2nc3sc(S(C)(=O)=O)cc3c(O)c2c1
8.1	AttenGpKa training set	0	-1	Cc1ccc2[nH+]c3sc(S(C)(=O)=O)cc3c([O-])c2c1,Cc1ccc2nc3sc(S(C)(=O)=O)cc3c(O)c2c1	Cc1ccc2nc3sc(S(C)(=O)=O)cc3c([O-])c2c1	mol29785	Cc1ccc2nc3sc(S(C)(=O)=O)cc3c(O)c2c1
9.52	AttenGpKa training set	1	0	CCC[NH+](CCC)CCc1c(Cl)ccc2c1CC(=O)N2,CCCN(CCC)CCc1c(Cl)ccc2c1CC(=[OH+])N2	CCCN(CCC)CCc1c(Cl)ccc2c1CC(=O)N2	mol29786	CCCN(CCC)CCc1c(Cl)ccc2c1CC(=O)N2
8.6	AttenGpKa training set	1	0	CCCOc1cc([NH3+])ccc1C(=O)OCCN(CC)CC,CCCOc1cc(N)ccc1C(=O)OCC[NH+](CC)CC,CCCOc1cc(N)ccc1C(=[OH+])OCCN(CC)CC	CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC	mol29787	CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC
9.56	AttenGpKa training set	1	0	C[C@H](CN(C)C)C[NH+]1c2ccccc2CCc2ccccc21,C[C@@H](CN1c2ccccc2CCc2ccccc21)C[NH+](C)C	C[C@H](CN(C)C)CN1c2ccccc2CCc2ccccc21	mol140	CC(CN(C)C)CN1c2ccccc2CCc2ccccc21
6.7	AttenGpKa training set	0	-1	NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O	[NH-]S(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O,NS(=O)(=O)c1cc2c(cc1Cl)N=C[N-]S2(=O)=O	mol15209	NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O
9.5	AttenGpKa training set	-1	-2	[NH-]S(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O,NS(=O)(=O)c1cc2c(cc1Cl)N=C[N-]S2(=O)=O	[NH-]S(=O)(=O)c1cc2c(cc1Cl)N=C[N-]S2(=O)=O	mol15209	NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O
4.43	AttenGpKa training set	0	-1	Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl,Cc1ccc(Cl)c([NH2+]c2ccccc2C(=O)[O-])c1Cl	Cc1ccc(Cl)c([N-]c2ccccc2C(=O)O)c1Cl,Cc1ccc(Cl)c(Nc2ccccc2C(=O)[O-])c1Cl	mol29788	Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl
8.74	AttenGpKa training set	-1	-2	NC(=O)[N-]/N=C1\C=C(S(=O)(=O)O)c2ccccc2C1=O,[NH-]C(=O)N/N=C1\C=C(S(=O)(=O)O)c2ccccc2C1=O,NC(=O)N/N=C1\C=C(S(=O)(=O)[O-])c2ccccc2C1=O	[NH-]C(=O)[N-]/N=C1\C=C(S(=O)(=O)O)c2ccccc2C1=O,[NH-]C(=O)N/N=C1\C=C(S(=O)(=O)[O-])c2ccccc2C1=O,NC(=O)[N-]/N=C1\C=C(S(=O)(=O)[O-])c2ccccc2C1=O	mol29789	NC(=O)N/N=C1\C=C(S(=O)(=O)O)c2ccccc2C1=O
8.22	AttenGpKa training set	1	0	NC(=[NH2+])NC(=O)c1nc(SC(F)(F)F)c(N)nc1N,N=C(N)NC(=O)c1nc(SC(F)(F)F)c(N)[nH+]c1N,N=C(N)NC(=O)c1[nH+]c(SC(F)(F)F)c(N)nc1N,N=C(N)NC(=O)c1nc(SC(F)(F)F)c(N)nc1[NH3+],N=C(N)NC(=O)c1nc(SC(F)(F)F)c([NH3+])nc1N,N=C(N)NC(=[OH+])c1nc(SC(F)(F)F)c(N)nc1N	N=C(N)NC(=O)c1nc(SC(F)(F)F)c(N)nc1N	mol29790	N=C(N)NC(=O)c1nc(SC(F)(F)F)c(N)nc1N
3.22	AttenGpKa training set	0	-1	[NH+]#Cc1ccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1,N#Cc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1	N#Cc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H]([O-])[C@H](O)[C@H]2O)cc1,N#Cc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2[O-])cc1,N#Cc1ccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1,N#Cc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H]([O-])[C@H]2O)cc1,N#Cc1ccc(O[C@@H]2O[C-](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1	mol29791	N#Cc1ccc(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1
6.95	AttenGpKa training set	1	0	C[NH+]1CCC(=C2c3ccccc3CCc3sccc32)CC1	CN1CCC(=C2c3ccccc3CCc3sccc32)CC1	mol29792	CN1CCC(=C2c3ccccc3CCc3sccc32)CC1
9.17	AttenGpKa training set	1	0	COC(=O)CCc1ccc(OC[C@H](O)C[NH2+]C(C)C)cc1	COC(=O)CCc1ccc(OC[C@H](O)CNC(C)C)cc1	mol16298	COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1
7.45	AttenGpKa training set	1	0	CN1CC[C@H](C[NH+]2c3ccccc3Sc3ccccc32)C1,C[NH+]1CC[C@H](CN2c3ccccc3Sc3ccccc32)C1	CN1CC[C@H](CN2c3ccccc3Sc3ccccc32)C1	mol29793	CN1CCC(CN2c3ccccc3Sc3ccccc32)C1
8.91	AttenGpKa training set	1	0	c1ccc2c(c1)Sc1ccccc1[NH+]2CCN1CCCC1,c1ccc2c(c1)Sc1ccccc1N2CC[NH+]1CCCC1	c1ccc2c(c1)Sc1ccccc1N2CCN1CCCC1	mol2531	c1ccc2c(c1)Sc1ccccc1N2CCN1CCCC1
10.4	AttenGpKa training set	0	-1	C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C	C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc([O-])ccc4[C@H]3CC[C@@]21C,C#C[C@]1([O-])CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C	mol29794	C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C
9.86	AttenGpKa training set	-1	-2	[NH-]S(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O,NS(=O)(=O)c1cc2c(cc1Cl)NC[N-]S2(=O)=O	[NH-]S(=O)(=O)c1cc2c(cc1Cl)NC[N-]S2(=O)=O	mol15210	NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O
8.74	AttenGpKa training set	0	-1	NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O	[NH-]S(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O,NS(=O)(=O)c1cc2c(cc1Cl)NC[N-]S2(=O)=O	mol15210	NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O
8.25	AttenGpKa training set	1	0	CCC(=O)C(c1ccccc1)(c1ccccc1)[C@@H](C)[NH+](C)C,CCC(=[OH+])C(c1ccccc1)(c1ccccc1)[C@@H](C)N(C)C	CCC(=O)C(c1ccccc1)(c1ccccc1)[C@@H](C)N(C)C	mol29795	CCC(=O)C(c1ccccc1)(c1ccccc1)C(C)N(C)C
0.5	AttenGpKa training set	1	0	CS(=O)(=O)c1nc2c(O)c3cc(F)ccc3[nH+]c2s1,CS(=O)(=O)c1[nH+]c2c([O-])c3cc(F)ccc3[nH+]c2s1,CS(=O)(=O)c1[nH+]c2c(O)c3cc(F)ccc3nc2s1	CS(=O)(=O)c1nc2c([O-])c3cc(F)ccc3[nH+]c2s1,CS(=O)(=O)c1[nH+]c2c([O-])c3cc(F)ccc3nc2s1,CS(=O)(=O)c1nc2c(O)c3cc(F)ccc3nc2s1	mol17954	CS(=O)(=O)c1nc2c(O)c3cc(F)ccc3nc2s1
5.5	AttenGpKa training set	0	-1	CS(=O)(=O)c1nc2c([O-])c3cc(F)ccc3[nH+]c2s1,CS(=O)(=O)c1[nH+]c2c([O-])c3cc(F)ccc3nc2s1,CS(=O)(=O)c1nc2c(O)c3cc(F)ccc3nc2s1	CS(=O)(=O)c1nc2c([O-])c3cc(F)ccc3nc2s1	mol17954	CS(=O)(=O)c1nc2c(O)c3cc(F)ccc3nc2s1
6.5	AttenGpKa training set	0	-1	CS(=O)(=O)c1nc2c([O-])c3cc(F)ccc3[nH+]c2s1,CS(=O)(=O)c1[nH+]c2c([O-])c3cc(F)ccc3nc2s1,CS(=O)(=O)c1nc2c(O)c3cc(F)ccc3nc2s1	CS(=O)(=O)c1nc2c([O-])c3cc(F)ccc3nc2s1	mol17954	CS(=O)(=O)c1nc2c(O)c3cc(F)ccc3nc2s1
4.9	AttenGpKa training set	0	-1	CC(=O)C[C@@H](c1ccco1)c1c(O)c2ccccc2oc1=O	[CH2-]C(=O)C[C@@H](c1ccco1)c1c(O)c2ccccc2oc1=O,CC(=O)[CH-][C@@H](c1ccco1)c1c(O)c2ccccc2oc1=O,CC(=O)C[C@@H](c1ccco1)c1c([O-])c2ccccc2oc1=O,CC(=O)C[C-](c1ccco1)c1c(O)c2ccccc2oc1=O	mol29796	CC(=O)CC(c1ccco1)c1c(O)c2ccccc2oc1=O
3.64	AttenGpKa training set	2	1	C[NH+]1CCC(=C(c2ccc(Cl)cc2)c2cccc[nH+]2)CC1	C[NH+]1CCC(=C(c2ccc(Cl)cc2)c2ccccn2)CC1,CN1CCC(=C(c2ccc(Cl)cc2)c2cccc[nH+]2)CC1	mol29799	CN1CCC(=C(c2ccc(Cl)cc2)c2ccccn2)CC1
8.78	AttenGpKa training set	1	0	C[NH+]1CCC(=C(c2ccc(Cl)cc2)c2ccccn2)CC1,CN1CCC(=C(c2ccc(Cl)cc2)c2cccc[nH+]2)CC1	CN1CCC(=C(c2ccc(Cl)cc2)c2ccccn2)CC1	mol29799	CN1CCC(=C(c2ccc(Cl)cc2)c2ccccn2)CC1
9.3	AttenGpKa training set	1	0	COc1ccc2nccc([C@H]([OH2+])[C@@H]3CC4CCN3CC4)c2c1,COc1ccc2nccc([C@H](O)[C@@H]3CC4CC[NH+]3CC4)c2c1,COc1ccc2[nH+]ccc([C@H](O)[C@@H]3CC4CCN3CC4)c2c1	COc1ccc2nccc([C@H](O)[C@@H]3CC4CCN3CC4)c2c1	mol29800	COc1ccc2nccc([C@H](O)C3CC4CCN3CC4)c2c1
8.49	AttenGpKa training set	2	1	CCCCN[C@H]1CC[C@@H](C(=[OH+])OCC[NH+](CC)CC)CC1,CCCC[NH2+][C@H]1CC[C@@H](C(=[OH+])OCCN(CC)CC)CC1,CCCC[NH2+][C@H]1CC[C@@H](C(=O)OCC[NH+](CC)CC)CC1	CCCC[NH2+][C@H]1CC[C@@H](C(=O)OCCN(CC)CC)CC1,CCCCN[C@H]1CC[C@@H](C(=O)OCC[NH+](CC)CC)CC1,CCCCN[C@H]1CC[C@@H](C(=[OH+])OCCN(CC)CC)CC1	mol29801	CCCCNC1CCC(C(=O)OCCN(CC)CC)CC1
8.1	AttenGpKa training set	1	0	C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@@]2(C)C(=O)CC[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@@]2(C)C(=[OH+])CC[C@H]3[C@H]1C5	CN1CC[C@]23c4c5ccc(O)c4O[C@@]2(C)C(=O)CC[C@H]3[C@H]1C5,C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@@]2(C)C(=O)CC[C@H]3[C@H]1C5	mol29802	CN1CC[C@]23c4c5ccc(O)c4O[C@@]2(C)C(=O)CC[C@H]3[C@H]1C5
8.9	AttenGpKa training set	1	0	COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)[NH+](C)CC[C@]314	COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314	mol15055	COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314
3.2	AttenGpKa training set	2	1	C[NH+]1CC[NH+](c2nc3c([O-])c4ccccc4[nH+]c3s2)CC1,CN1CC[NH+](c2[nH+]c3c([O-])c4ccccc4[nH+]c3s2)CC1,CN1CCN(c2[nH+]c3c(O)c4ccccc4[nH+]c3s2)CC1,C[NH+]1CCN(c2nc3c(O)c4ccccc4[nH+]c3s2)CC1,C[NH+]1CC[NH+](c2[nH+]c3c([O-])c4ccccc4nc3s2)CC1,CN1CC[NH+](c2nc3c(O)c4ccccc4[nH+]c3s2)CC1,C[NH+]1CCN(c2[nH+]c3c([O-])c4ccccc4[nH+]c3s2)CC1,C[NH+]1CC[NH+](c2nc3c(O)c4ccccc4nc3s2)CC1,CN1CC[NH+](c2[nH+]c3c(O)c4ccccc4nc3s2)CC1,C[NH+]1CCN(c2[nH+]c3c(O)c4ccccc4nc3s2)CC1	C[NH+]1CCN(c2nc3c([O-])c4ccccc4[nH+]c3s2)CC1,C[NH+]1CCN(c2nc3c(O)c4ccccc4nc3s2)CC1,CN1CCN(c2[nH+]c3c([O-])c4ccccc4[nH+]c3s2)CC1,CN1CCN(c2nc3c(O)c4ccccc4[nH+]c3s2)CC1,C[NH+]1CCN(c2[nH+]c3c([O-])c4ccccc4nc3s2)CC1,CN1CCN(c2[nH+]c3c(O)c4ccccc4nc3s2)CC1,C[NH+]1CC[NH+](c2nc3c([O-])c4ccccc4nc3s2)CC1,CN1CC[NH+](c2[nH+]c3c([O-])c4ccccc4nc3s2)CC1,CN1CC[NH+](c2nc3c([O-])c4ccccc4[nH+]c3s2)CC1,CN1CC[NH+](c2nc3c(O)c4ccccc4nc3s2)CC1	mol17952	CN1CCN(c2nc3c(O)c4ccccc4nc3s2)CC1
8.6	AttenGpKa training set	0	-1	CN1CCN(c2[nH+]c3c([O-])c4ccccc4nc3s2)CC1,CN1CCN(c2nc3c(O)c4ccccc4nc3s2)CC1,C[NH+]1CCN(c2nc3c([O-])c4ccccc4nc3s2)CC1,CN1CCN(c2nc3c([O-])c4ccccc4[nH+]c3s2)CC1,CN1CC[NH+](c2nc3c([O-])c4ccccc4nc3s2)CC1	CN1CCN(c2nc3c([O-])c4ccccc4nc3s2)CC1	mol17952	CN1CCN(c2nc3c(O)c4ccccc4nc3s2)CC1
11.0	AttenGpKa training set	0	-1	CN1CCN(c2[nH+]c3c([O-])c4ccccc4nc3s2)CC1,CN1CCN(c2nc3c(O)c4ccccc4nc3s2)CC1,C[NH+]1CCN(c2nc3c([O-])c4ccccc4nc3s2)CC1,CN1CCN(c2nc3c([O-])c4ccccc4[nH+]c3s2)CC1,CN1CC[NH+](c2nc3c([O-])c4ccccc4nc3s2)CC1	CN1CCN(c2nc3c([O-])c4ccccc4nc3s2)CC1	mol17952	CN1CCN(c2nc3c(O)c4ccccc4nc3s2)CC1
5.4	AttenGpKa training set	1	0	CCOC(=O)[C@@H]1C[NH+](Cc2ccccc2)C[C@H]1C(F)(F)F,CCOC(=[OH+])[C@@H]1CN(Cc2ccccc2)C[C@H]1C(F)(F)F	CCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1C(F)(F)F	mol29803	CCOC(=O)C1CN(Cc2ccccc2)CC1C(F)(F)F
8.375	AttenGpKa training set	1	0	C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3([OH2+])[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=[OH+])CC[C@@]3(O)[C@H]1C5	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5,C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5	mol29804	C[N@@]1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)C1C5
9.52	AttenGpKa training set	0	-1	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5,C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5	CN1CC[C@]23c4c5ccc([O-])c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5	mol17070	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
7.22	AttenGpKa training set	1	0	CO[C@@H]1C=C[C@@]23c4cc5c(cc4CN(C[C@H]2[OH2+])[C@H]3C1)OCO5,CO[C@@H]1C=C[C@@]23c4cc5c(cc4C[NH+](C[C@H]2O)[C@H]3C1)OCO5	CO[C@@H]1C=C[C@@]23c4cc5c(cc4CN(C[C@H]2O)[C@H]3C1)OCO5	mol29805	CO[C@@H]1C=CC23c4cc5c(cc4C[N@@](C[C@H]2O)C3C1)OCO5
8.0	AttenGpKa training set	1	0	C[C@H](COc1ccccc1)[NH2+][C@@H](C)[C@H](O)c1ccc(O)cc1,C[C@H](COc1ccccc1)N[C@@H](C)[C@H]([OH2+])c1ccc(O)cc1	C[C@H](COc1ccccc1)[NH2+][C@@H](C)[C@H](O)c1ccc([O-])cc1,C[C@H](COc1ccccc1)N[C@@H](C)[C@H](O)c1ccc(O)cc1	mol29806	CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1
9.8	AttenGpKa training set	0	-1	C[C@H](COc1ccccc1)[NH2+][C@@H](C)[C@H](O)c1ccc([O-])cc1,C[C@H](COc1ccccc1)N[C@@H](C)[C@H](O)c1ccc(O)cc1	C[C@H](COc1ccccc1)N[C@@H](C)[C@H]([O-])c1ccc(O)cc1,C[C@H](COc1ccccc1)N[C@@H](C)[C@H](O)c1ccc([O-])cc1	mol29806	CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1
11.45	AttenGpKa training set	-4	-5	O=c1c(O)c(-c2ccc([O-])cc2[O-])oc2cc([O-])cc([O-])c12,O=c1c([O-])c(-c2ccc(O)cc2[O-])oc2cc([O-])cc([O-])c12,O=c1c([O-])c(-c2ccc([O-])cc2O)oc2cc([O-])cc([O-])c12,O=c1c([O-])c(-c2ccc([O-])cc2[O-])oc2cc(O)cc([O-])c12,O=c1c([O-])c(-c2ccc([O-])cc2[O-])oc2cc([O-])cc(O)c12	O=c1c([O-])c(-c2ccc([O-])cc2[O-])oc2cc([O-])cc([O-])c12	mol29807	O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12
13.94	AttenGpKa training set	-4	-5	O=c1c(O)c(-c2ccc([O-])cc2[O-])oc2cc([O-])cc([O-])c12,O=c1c([O-])c(-c2ccc(O)cc2[O-])oc2cc([O-])cc([O-])c12,O=c1c([O-])c(-c2ccc([O-])cc2O)oc2cc([O-])cc([O-])c12,O=c1c([O-])c(-c2ccc([O-])cc2[O-])oc2cc(O)cc([O-])c12,O=c1c([O-])c(-c2ccc([O-])cc2[O-])oc2cc([O-])cc(O)c12	O=c1c([O-])c(-c2ccc([O-])cc2[O-])oc2cc([O-])cc([O-])c12	mol29807	O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12
4.53	AttenGpKa training set	0	-1	O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12	O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc([O-])c12,O=c1c(O)c(-c2ccc([O-])cc2O)oc2cc(O)cc(O)c12,O=c1c(O)c(-c2ccc(O)cc2[O-])oc2cc(O)cc(O)c12,O=c1c([O-])c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12,O=c1c(O)c(-c2ccc(O)cc2O)oc2cc([O-])cc(O)c12	mol29807	O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12
8.146666667	AttenGpKa training set	-1	-2	O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc([O-])c12,O=c1c(O)c(-c2ccc([O-])cc2O)oc2cc(O)cc(O)c12,O=c1c(O)c(-c2ccc(O)cc2[O-])oc2cc(O)cc(O)c12,O=c1c([O-])c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12,O=c1c(O)c(-c2ccc(O)cc2O)oc2cc([O-])cc(O)c12	O=c1c(O)c(-c2ccc([O-])cc2O)oc2cc(O)cc([O-])c12,O=c1c(O)c(-c2ccc(O)cc2[O-])oc2cc([O-])cc(O)c12,O=c1c([O-])c(-c2ccc(O)cc2O)oc2cc(O)cc([O-])c12,O=c1c([O-])c(-c2ccc(O)cc2[O-])oc2cc(O)cc(O)c12,O=c1c(O)c(-c2ccc([O-])cc2O)oc2cc([O-])cc(O)c12,O=c1c(O)c(-c2ccc(O)cc2O)oc2cc([O-])cc([O-])c12,O=c1c([O-])c(-c2ccc(O)cc2O)oc2cc([O-])cc(O)c12,O=c1c(O)c(-c2ccc(O)cc2[O-])oc2cc(O)cc([O-])c12,O=c1c(O)c(-c2ccc([O-])cc2[O-])oc2cc(O)cc(O)c12,O=c1c([O-])c(-c2ccc([O-])cc2O)oc2cc(O)cc(O)c12	mol29807	O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12
10.185	AttenGpKa training set	-3	-4	O=c1c([O-])c(-c2ccc(O)cc2[O-])oc2cc([O-])cc(O)c12,O=c1c(O)c(-c2ccc([O-])cc2[O-])oc2cc(O)cc([O-])c12,O=c1c([O-])c(-c2ccc(O)cc2[O-])oc2cc(O)cc([O-])c12,O=c1c(O)c(-c2ccc([O-])cc2O)oc2cc([O-])cc([O-])c12,O=c1c(O)c(-c2ccc([O-])cc2[O-])oc2cc([O-])cc(O)c12,O=c1c([O-])c(-c2ccc([O-])cc2[O-])oc2cc(O)cc(O)c12,O=c1c([O-])c(-c2ccc([O-])cc2O)oc2cc(O)cc([O-])c12,O=c1c(O)c(-c2ccc(O)cc2[O-])oc2cc([O-])cc([O-])c12,O=c1c([O-])c(-c2ccc([O-])cc2O)oc2cc([O-])cc(O)c12,O=c1c([O-])c(-c2ccc(O)cc2O)oc2cc([O-])cc([O-])c12	O=c1c(O)c(-c2ccc([O-])cc2[O-])oc2cc([O-])cc([O-])c12,O=c1c([O-])c(-c2ccc(O)cc2[O-])oc2cc([O-])cc([O-])c12,O=c1c([O-])c(-c2ccc([O-])cc2O)oc2cc([O-])cc([O-])c12,O=c1c([O-])c(-c2ccc([O-])cc2[O-])oc2cc(O)cc([O-])c12,O=c1c([O-])c(-c2ccc([O-])cc2[O-])oc2cc([O-])cc(O)c12	mol29807	O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12
5.883333333	AttenGpKa training set	0	-1	O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12	O=c1c([O-])c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc([O-])cc(O)c12,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc([O-])c12,O=c1c(O)c(-c2ccc([O-])c(O)c2)oc2cc(O)cc(O)c12,O=c1c(O)c(-c2ccc(O)c([O-])c2)oc2cc(O)cc(O)c12	mol29808	O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
7.286666667	AttenGpKa training set	0	-1	O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12	O=c1c([O-])c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc([O-])cc(O)c12,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc([O-])c12,O=c1c(O)c(-c2ccc([O-])c(O)c2)oc2cc(O)cc(O)c12,O=c1c(O)c(-c2ccc(O)c([O-])c2)oc2cc(O)cc(O)c12	mol29808	O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
8.8	AttenGpKa training set	-2	-3	O=c1c(O)c(-c2ccc([O-])c(O)c2)oc2cc(O)cc([O-])c12,O=c1c([O-])c(-c2ccc(O)c([O-])c2)oc2cc(O)cc(O)c12,O=c1c(O)c(-c2ccc(O)c([O-])c2)oc2cc([O-])cc(O)c12,O=c1c(O)c(-c2ccc([O-])c(O)c2)oc2cc([O-])cc(O)c12,O=c1c(O)c(-c2ccc([O-])c([O-])c2)oc2cc(O)cc(O)c12,O=c1c([O-])c(-c2ccc([O-])c(O)c2)oc2cc(O)cc(O)c12,O=c1c([O-])c(-c2ccc(O)c(O)c2)oc2cc([O-])cc(O)c12,O=c1c(O)c(-c2ccc(O)c([O-])c2)oc2cc(O)cc([O-])c12,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc([O-])cc([O-])c12,O=c1c([O-])c(-c2ccc(O)c(O)c2)oc2cc(O)cc([O-])c12	O=c1c(O)c(-c2ccc([O-])c([O-])c2)oc2cc([O-])cc(O)c12,O=c1c([O-])c(-c2ccc([O-])c(O)c2)oc2cc([O-])cc(O)c12,O=c1c([O-])c(-c2ccc([O-])c([O-])c2)oc2cc(O)cc(O)c12,O=c1c([O-])c(-c2ccc(O)c([O-])c2)oc2cc(O)cc([O-])c12,O=c1c([O-])c(-c2ccc([O-])c(O)c2)oc2cc(O)cc([O-])c12,O=c1c(O)c(-c2ccc([O-])c(O)c2)oc2cc([O-])cc([O-])c12,O=c1c(O)c(-c2ccc([O-])c([O-])c2)oc2cc(O)cc([O-])c12,O=c1c([O-])c(-c2ccc(O)c(O)c2)oc2cc([O-])cc([O-])c12,O=c1c([O-])c(-c2ccc(O)c([O-])c2)oc2cc([O-])cc(O)c12,O=c1c(O)c(-c2ccc(O)c([O-])c2)oc2cc([O-])cc([O-])c12	mol29808	O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
10.715	AttenGpKa training set	-4	-5	O=c1c(O)c(-c2ccc([O-])c([O-])c2)oc2cc([O-])cc([O-])c12,O=c1c([O-])c(-c2ccc(O)c([O-])c2)oc2cc([O-])cc([O-])c12,O=c1c([O-])c(-c2ccc([O-])c(O)c2)oc2cc([O-])cc([O-])c12,O=c1c([O-])c(-c2ccc([O-])c([O-])c2)oc2cc([O-])cc(O)c12,O=c1c([O-])c(-c2ccc([O-])c([O-])c2)oc2cc(O)cc([O-])c12	O=c1c([O-])c(-c2ccc([O-])c([O-])c2)oc2cc([O-])cc([O-])c12	mol29808	O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
11.955	AttenGpKa training set	-4	-5	O=c1c(O)c(-c2ccc([O-])c([O-])c2)oc2cc([O-])cc([O-])c12,O=c1c([O-])c(-c2ccc(O)c([O-])c2)oc2cc([O-])cc([O-])c12,O=c1c([O-])c(-c2ccc([O-])c(O)c2)oc2cc([O-])cc([O-])c12,O=c1c([O-])c(-c2ccc([O-])c([O-])c2)oc2cc([O-])cc(O)c12,O=c1c([O-])c(-c2ccc([O-])c([O-])c2)oc2cc(O)cc([O-])c12	O=c1c([O-])c(-c2ccc([O-])c([O-])c2)oc2cc([O-])cc([O-])c12	mol29808	O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
2.79	AttenGpKa training set	0	-1	O=C(O)c1cc(/N=[NH+]/c2ccc(O)c(C(=O)O)c2)ccc1[O-],O=C(O)c1cc(/[NH+]=[NH+]/c2ccc([O-])c(C(=O)O)c2)ccc1[O-],O=C([O-])c1cc(/[NH+]=[NH+]/c2ccc(O)c(C(=O)O)c2)ccc1[O-],O=C([O-])c1cc(/N=[NH+]/c2ccc(O)c(C(=O)O)c2)ccc1O,O=C(O)c1cc(/N=N/c2ccc(O)c(C(=O)O)c2)ccc1O,O=C([O-])c1cc(/[NH+]=N/c2ccc(O)c(C(=O)O)c2)ccc1O,O=C(O)c1cc(/[NH+]=N/c2ccc(O)c(C(=O)O)c2)ccc1[O-],O=C([O-])c1cc(/[NH+]=[NH+]/c2ccc(O)c(C(=O)[O-])c2)ccc1O,O=C(O)c1cc(/[NH+]=[NH+]/c2ccc(O)c(C(=O)[O-])c2)ccc1[O-]	O=C(O)c1cc(/N=[NH+]/c2ccc([O-])c(C(=O)O)c2)ccc1[O-],O=C(O)c1cc(/[NH+]=N/c2ccc(O)c(C(=O)[O-])c2)ccc1[O-],O=C(O)c1cc(/N=[NH+]/c2ccc(O)c(C(=O)[O-])c2)ccc1[O-],O=C([O-])c1cc(/N=[NH+]/c2ccc(O)c(C(=O)[O-])c2)ccc1O,O=C([O-])c1cc(/[NH+]=N/c2ccc(O)c(C(=O)O)c2)ccc1[O-],O=C([O-])c1cc(/[NH+]=[NH+]/c2ccc([O-])c(C(=O)O)c2)ccc1[O-],O=C([O-])c1cc(/N=N/c2ccc(O)c(C(=O)O)c2)ccc1O,O=C([O-])c1cc(/N=[NH+]/c2ccc(O)c(C(=O)O)c2)ccc1[O-],O=C(O)c1cc(/N=N/c2ccc(O)c(C(=O)O)c2)ccc1[O-],O=C([O-])c1cc(/[NH+]=[NH+]/c2ccc(O)c(C(=O)[O-])c2)ccc1[O-]	mol29809	O=C(O)c1cc(/N=N/c2ccc(O)c(C(=O)O)c2)ccc1O
10.54	AttenGpKa training set	-2	-3	O=C([O-])c1cc(/[NH+]=N/c2ccc([O-])c(C(=O)O)c2)ccc1[O-],O=C([O-])c1cc(/[NH+]=N/c2ccc(O)c(C(=O)[O-])c2)ccc1[O-],O=C([O-])c1cc(/N=N/c2ccc(O)c(C(=O)O)c2)ccc1[O-],O=C(O)c1cc(/N=N/c2ccc(O)c(C(=O)[O-])c2)ccc1[O-],O=C([O-])c1cc(/N=[NH+]/c2ccc([O-])c(C(=O)O)c2)ccc1[O-],O=C([O-])c1cc(/N=N/c2ccc(O)c(C(=O)[O-])c2)ccc1O,O=C([O-])c1cc(/N=[NH+]/c2ccc(O)c(C(=O)[O-])c2)ccc1[O-],O=C(O)c1cc(/N=N/c2ccc([O-])c(C(=O)O)c2)ccc1[O-],O=C([O-])c1cc(/[NH+]=[NH+]/c2ccc([O-])c(C(=O)[O-])c2)ccc1[O-]	O=C([O-])c1cc(/N=[NH+]/c2ccc([O-])c(C(=O)[O-])c2)ccc1[O-],O=C([O-])c1cc(/N=N/c2ccc([O-])c(C(=O)O)c2)ccc1[O-],O=C([O-])c1cc(/N=N/c2ccc(O)c(C(=O)[O-])c2)ccc1[O-]	mol29809	O=C(O)c1cc(/N=N/c2ccc(O)c(C(=O)O)c2)ccc1O
10.86	AttenGpKa training set	-2	-3	O=C([O-])c1cc(/[NH+]=N/c2ccc([O-])c(C(=O)O)c2)ccc1[O-],O=C([O-])c1cc(/[NH+]=N/c2ccc(O)c(C(=O)[O-])c2)ccc1[O-],O=C([O-])c1cc(/N=N/c2ccc(O)c(C(=O)O)c2)ccc1[O-],O=C(O)c1cc(/N=N/c2ccc(O)c(C(=O)[O-])c2)ccc1[O-],O=C([O-])c1cc(/N=[NH+]/c2ccc([O-])c(C(=O)O)c2)ccc1[O-],O=C([O-])c1cc(/N=N/c2ccc(O)c(C(=O)[O-])c2)ccc1O,O=C([O-])c1cc(/N=[NH+]/c2ccc(O)c(C(=O)[O-])c2)ccc1[O-],O=C(O)c1cc(/N=N/c2ccc([O-])c(C(=O)O)c2)ccc1[O-],O=C([O-])c1cc(/[NH+]=[NH+]/c2ccc([O-])c(C(=O)[O-])c2)ccc1[O-]	O=C([O-])c1cc(/N=[NH+]/c2ccc([O-])c(C(=O)[O-])c2)ccc1[O-],O=C([O-])c1cc(/N=N/c2ccc([O-])c(C(=O)O)c2)ccc1[O-],O=C([O-])c1cc(/N=N/c2ccc(O)c(C(=O)[O-])c2)ccc1[O-]	mol29809	O=C(O)c1cc(/N=N/c2ccc(O)c(C(=O)O)c2)ccc1O
8.76	AttenGpKa training set	-2	-3	COc1ccc([C@@H]2[CH-]C(=O)c3c(O)cc(O)cc3O2)cc1[O-],COc1ccc([C@@H]2[CH-]C(=O)c3c([O-])cc(O)cc3O2)cc1O,COc1ccc([C@@H]2[CH-]C(=O)c3c(O)cc([O-])cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c([O-])cc([O-])cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc([O-])cc3O2)cc1[O-],COc1ccc([C@@H]2CC(=O)c3c([O-])cc(O)cc3O2)cc1[O-]	COc1ccc([C@@H]2[CH-]C(=O)c3c(O)cc([O-])cc3O2)cc1[O-],COc1ccc([C@@H]2[CH-]C(=O)c3c([O-])cc([O-])cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c([O-])cc([O-])cc3O2)cc1[O-],COc1ccc([C@@H]2[CH-]C(=O)c3c([O-])cc(O)cc3O2)cc1[O-]	mol29810	COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O
11.54	AttenGpKa training set	-2	-3	COc1ccc([C@@H]2[CH-]C(=O)c3c(O)cc(O)cc3O2)cc1[O-],COc1ccc([C@@H]2[CH-]C(=O)c3c([O-])cc(O)cc3O2)cc1O,COc1ccc([C@@H]2[CH-]C(=O)c3c(O)cc([O-])cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c([O-])cc([O-])cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc([O-])cc3O2)cc1[O-],COc1ccc([C@@H]2CC(=O)c3c([O-])cc(O)cc3O2)cc1[O-]	COc1ccc([C@@H]2[CH-]C(=O)c3c(O)cc([O-])cc3O2)cc1[O-],COc1ccc([C@@H]2[CH-]C(=O)c3c([O-])cc([O-])cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c([O-])cc([O-])cc3O2)cc1[O-],COc1ccc([C@@H]2[CH-]C(=O)c3c([O-])cc(O)cc3O2)cc1[O-]	mol29810	COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O
6.67	AttenGpKa training set	0	-1	COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O	COc1ccc([C@@H]2[CH-]C(=O)c3c(O)cc(O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc([O-])cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1[O-],COc1ccc([C@@H]2CC(=O)c3c([O-])cc(O)cc3O2)cc1O	mol29810	COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O
4.57	AttenGpKa training set	0	-1	CCC1=C(C)C(=O)N/C1=C\c1[nH]c(C)c(CCC(=O)O)c1C	CCC1=C(C)C(=O)N/C1=C\c1[n-]c(C)c(CCC(=O)O)c1C,CCC1=C(C)C(=O)[N-]/C1=C\c1[nH]c(C)c(CCC(=O)O)c1C,CCC1=C(C)C(=O)N/C1=C\c1[nH]c(C)c(CCC(=O)[O-])c1C	mol29811	CCC1=C(C)C(=O)N/C1=C\c1[nH]c(C)c(CCC(=O)O)c1C
3.58	AttenGpKa training set	1	0	O=C(/C=C/c1cccc[nH+]1)c1ccc(Br)cc1O,Oc1cc(Br)ccc1C(=[OH+])/C=C/c1ccccn1	O=C(/C=C/c1cccc[nH+]1)c1ccc(Br)cc1[O-],O=C(/C=C/c1ccccn1)c1ccc(Br)cc1O	mol29812	O=C(/C=C/c1ccccn1)c1ccc(Br)cc1O
8.44	AttenGpKa training set	0	-1	O=C(/C=C/c1cccc[nH+]1)c1ccc(Br)cc1[O-],O=C(/C=C/c1ccccn1)c1ccc(Br)cc1O	O=C(/C=C/c1ccccn1)c1ccc(Br)cc1[O-]	mol29812	O=C(/C=C/c1ccccn1)c1ccc(Br)cc1O
9.0	AttenGpKa training set	1	0	N=C(N)NC(=O)c1nc(Sc2ccccc2)c(N)nc1[NH3+],N=C(N)NC(=[OH+])c1nc(Sc2ccccc2)c(N)nc1N,N=C(N)NC(=O)c1nc(Sc2ccccc2)c(N)[nH+]c1N,NC(=[NH2+])NC(=O)c1nc(Sc2ccccc2)c(N)nc1N,N=C(N)NC(=O)c1nc(Sc2ccccc2)c([NH3+])nc1N,N=C(N)NC(=O)c1[nH+]c(Sc2ccccc2)c(N)nc1N	N=C(N)NC(=O)c1nc(Sc2ccccc2)c(N)nc1N	mol29813	N=C(N)NC(=O)c1nc(Sc2ccccc2)c(N)nc1N
8.41	AttenGpKa training set	1	0	""	""	mol29814	COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@@H]1N2C
7.96	AttenGpKa training set	1	0	C[C@@H](Cc1ccc(O)cc1)[NH2+]C[C@H](O)c1cc(O)cc(O)c1	C[C@@H](Cc1ccc(O)cc1)[NH2+]C[C@H](O)c1cc([O-])cc(O)c1,C[C@@H](Cc1ccc([O-])cc1)[NH2+]C[C@H](O)c1cc(O)cc(O)c1,C[C@@H](Cc1ccc(O)cc1)NC[C@H](O)c1cc(O)cc(O)c1	mol17500	CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1
9.52	AttenGpKa training set	0	-1	C[C@@H](Cc1ccc(O)cc1)[NH2+]C[C@H](O)c1cc([O-])cc(O)c1,C[C@@H](Cc1ccc([O-])cc1)[NH2+]C[C@H](O)c1cc(O)cc(O)c1,C[C@@H](Cc1ccc(O)cc1)NC[C@H](O)c1cc(O)cc(O)c1	C[C@@H](Cc1ccc([O-])cc1)[NH2+]C[C@H](O)c1cc([O-])cc(O)c1,C[C@@H](Cc1ccc(O)cc1)NC[C@H](O)c1cc([O-])cc(O)c1,C[C@@H](Cc1ccc([O-])cc1)NC[C@H](O)c1cc(O)cc(O)c1,C[C@@H](Cc1ccc(O)cc1)[NH2+]C[C@H](O)c1cc([O-])cc([O-])c1	mol17500	CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1
10.97	AttenGpKa training set	-2	-3	C[C@@H](Cc1ccc(O)cc1)NC[C@H](O)c1cc([O-])cc([O-])c1,C[C@@H](Cc1ccc([O-])cc1)[NH2+]C[C@H](O)c1cc([O-])cc([O-])c1,C[C@@H](Cc1ccc([O-])cc1)NC[C@H](O)c1cc([O-])cc(O)c1	C[C@@H](Cc1ccc([O-])cc1)NC[C@H](O)c1cc([O-])cc([O-])c1	mol17500	CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1
2.63	AttenGpKa training set	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
7.16	AttenGpKa training set	1	0	C[C@H](Cc1ccc(C(C)(C)C)cc1)C[NH+]1C[C@@H](C)O[C@@H](C)C1	C[C@H](Cc1ccc(C(C)(C)C)cc1)CN1C[C@@H](C)O[C@@H](C)C1	mol51	CC(Cc1ccc(C(C)(C)C)cc1)CN1CC(C)OC(C)C1
6.8	AttenGpKa training set	0	-1	COc1cc2oc3cc(O)c(O)cc3c(=O)c2c(O)c1OC	COc1cc2oc3cc(O)c(O)cc3c(=O)c2c([O-])c1OC,COc1cc2oc3cc([O-])c(O)cc3c(=O)c2c(O)c1OC,COc1cc2oc3cc(O)c([O-])cc3c(=O)c2c(O)c1OC	mol29815	COc1cc2oc3cc(O)c(O)cc3c(=O)c2c(O)c1OC
8.41	AttenGpKa training set	-1	-2	COc1cc2oc3cc(O)c(O)cc3c(=O)c2c([O-])c1OC,COc1cc2oc3cc([O-])c(O)cc3c(=O)c2c(O)c1OC,COc1cc2oc3cc(O)c([O-])cc3c(=O)c2c(O)c1OC	COc1cc2oc3cc([O-])c([O-])cc3c(=O)c2c(O)c1OC,COc1cc2oc3cc([O-])c(O)cc3c(=O)c2c([O-])c1OC,COc1cc2oc3cc(O)c([O-])cc3c(=O)c2c([O-])c1OC	mol29815	COc1cc2oc3cc(O)c(O)cc3c(=O)c2c(O)c1OC
7.06	AttenGpKa training set	0	-1	O=C1c2ccc(O)cc2O[C@@H](c2cc(O)c(O)c(O)c2)[C@H]1O	O=C1c2ccc(O)cc2O[C@@H](c2cc(O)c(O)c(O)c2)[C-]1O,O=C1c2ccc(O)cc2O[C@@H](c2cc(O)c(O)c(O)c2)[C@H]1[O-],O=C1c2ccc(O)cc2O[C@@H](c2cc([O-])c(O)c(O)c2)[C@H]1O,O=C1c2ccc([O-])cc2O[C@@H](c2cc(O)c(O)c(O)c2)[C@H]1O,O=C1c2ccc(O)cc2O[C@@H](c2cc(O)c([O-])c(O)c2)[C@H]1O	mol29816	O=C1c2ccc(O)cc2OC(c2cc(O)c(O)c(O)c2)C1O
8.78	AttenGpKa training set	-1	-2	O=C1c2ccc(O)cc2O[C@@H](c2cc(O)c(O)c(O)c2)[C-]1O,O=C1c2ccc(O)cc2O[C@@H](c2cc(O)c(O)c(O)c2)[C@H]1[O-],O=C1c2ccc(O)cc2O[C@@H](c2cc([O-])c(O)c(O)c2)[C@H]1O,O=C1c2ccc([O-])cc2O[C@@H](c2cc(O)c(O)c(O)c2)[C@H]1O,O=C1c2ccc(O)cc2O[C@@H](c2cc(O)c([O-])c(O)c2)[C@H]1O	O=C1c2ccc([O-])cc2O[C@@H](c2cc([O-])c(O)c(O)c2)[C@H]1O,O=C1c2ccc(O)cc2O[C@@H](c2cc(O)c([O-])c(O)c2)[C@H]1[O-],O=C1c2ccc([O-])cc2O[C@@H](c2cc(O)c([O-])c(O)c2)[C@H]1O,O=C1c2ccc([O-])cc2O[C@@H](c2cc(O)c(O)c(O)c2)[C@H]1[O-],O=C1c2ccc(O)cc2O[C@@H](c2cc(O)c([O-])c(O)c2)[C-]1O,O=C1c2ccc(O)cc2O[C@@H](c2cc([O-])c(O)c([O-])c2)[C@H]1O,O=C1c2ccc([O-])cc2O[C@@H](c2cc(O)c(O)c(O)c2)[C-]1O,O=C1c2ccc(O)cc2O[C@@H](c2cc([O-])c(O)c(O)c2)[C@H]1[O-],O=C1c2ccc(O)cc2O[C@@H](c2cc([O-])c(O)c(O)c2)[C-]1O,O=C1c2ccc(O)cc2O[C@@H](c2cc([O-])c([O-])c(O)c2)[C@H]1O,O=C1c2ccc(O)cc2O[C@@H](c2cc(O)c(O)c(O)c2)[C-]1[O-]	mol29816	O=C1c2ccc(O)cc2OC(c2cc(O)c(O)c(O)c2)C1O
11.12	AttenGpKa training set	-3	-4	O=C1c2ccc([O-])cc2O[C@@H](c2cc([O-])c(O)c(O)c2)[C-]1O,O=C1c2ccc(O)cc2O[C@@H](c2cc(O)c([O-])c(O)c2)[C-]1[O-],O=C1c2ccc([O-])cc2O[C@@H](c2cc([O-])c(O)c(O)c2)[C@H]1[O-],O=C1c2ccc(O)cc2O[C@@H](c2cc([O-])c(O)c([O-])c2)[C@H]1[O-],O=C1c2ccc([O-])cc2O[C@@H](c2cc([O-])c(O)c([O-])c2)[C@H]1O,O=C1c2ccc(O)cc2O[C@@H](c2cc([O-])c(O)c(O)c2)[C-]1[O-],O=C1c2ccc(O)cc2O[C@@H](c2cc([O-])c([O-])c(O)c2)[C@H]1[O-],O=C1c2ccc([O-])cc2O[C@@H](c2cc(O)c([O-])c(O)c2)[C@H]1[O-],O=C1c2ccc([O-])cc2O[C@@H](c2cc([O-])c([O-])c(O)c2)[C@H]1O,O=C1c2ccc([O-])cc2O[C@@H](c2cc(O)c([O-])c(O)c2)[C-]1O,O=C1c2ccc(O)cc2O[C@@H](c2cc([O-])c(O)c([O-])c2)[C-]1O,O=C1c2ccc(O)cc2O[C@@H](c2cc([O-])c([O-])c(O)c2)[C-]1O,O=C1c2ccc(O)cc2O[C@@H](c2cc([O-])c([O-])c([O-])c2)[C@H]1O,O=C1c2ccc([O-])cc2O[C@@H](c2cc(O)c(O)c(O)c2)[C-]1[O-]	O=C1c2ccc([O-])cc2O[C@@H](c2cc([O-])c(O)c([O-])c2)[C@H]1[O-],O=C1c2ccc([O-])cc2O[C@@H](c2cc([O-])c([O-])c([O-])c2)[C@H]1O,O=C1c2ccc([O-])cc2O[C@@H](c2cc([O-])c(O)c(O)c2)[C-]1[O-],O=C1c2ccc([O-])cc2O[C@@H](c2cc([O-])c([O-])c(O)c2)[C@H]1[O-],O=C1c2ccc(O)cc2O[C@@H](c2cc([O-])c([O-])c(O)c2)[C-]1[O-],O=C1c2ccc([O-])cc2O[C@@H](c2cc(O)c([O-])c(O)c2)[C-]1[O-],O=C1c2ccc([O-])cc2O[C@@H](c2cc([O-])c(O)c([O-])c2)[C-]1O,O=C1c2ccc(O)cc2O[C@@H](c2cc([O-])c(O)c([O-])c2)[C-]1[O-],O=C1c2ccc([O-])cc2O[C@@H](c2cc([O-])c([O-])c(O)c2)[C-]1O,O=C1c2ccc(O)cc2O[C@@H](c2cc([O-])c([O-])c([O-])c2)[C-]1O,O=C1c2ccc(O)cc2O[C@@H](c2cc([O-])c([O-])c([O-])c2)[C@H]1[O-]	mol29816	O=C1c2ccc(O)cc2OC(c2cc(O)c(O)c(O)c2)C1O
13.0	AttenGpKa training set	-4	-5	O=C1c2ccc([O-])cc2O[C@@H](c2cc([O-])c(O)c([O-])c2)[C@H]1[O-],O=C1c2ccc([O-])cc2O[C@@H](c2cc([O-])c([O-])c([O-])c2)[C@H]1O,O=C1c2ccc([O-])cc2O[C@@H](c2cc([O-])c(O)c(O)c2)[C-]1[O-],O=C1c2ccc([O-])cc2O[C@@H](c2cc([O-])c([O-])c(O)c2)[C@H]1[O-],O=C1c2ccc(O)cc2O[C@@H](c2cc([O-])c([O-])c(O)c2)[C-]1[O-],O=C1c2ccc([O-])cc2O[C@@H](c2cc(O)c([O-])c(O)c2)[C-]1[O-],O=C1c2ccc([O-])cc2O[C@@H](c2cc([O-])c(O)c([O-])c2)[C-]1O,O=C1c2ccc(O)cc2O[C@@H](c2cc([O-])c(O)c([O-])c2)[C-]1[O-],O=C1c2ccc([O-])cc2O[C@@H](c2cc([O-])c([O-])c(O)c2)[C-]1O,O=C1c2ccc(O)cc2O[C@@H](c2cc([O-])c([O-])c([O-])c2)[C-]1O,O=C1c2ccc(O)cc2O[C@@H](c2cc([O-])c([O-])c([O-])c2)[C@H]1[O-]	O=C1c2ccc([O-])cc2O[C@@H](c2cc([O-])c([O-])c([O-])c2)[C@H]1[O-],O=C1c2ccc([O-])cc2O[C@@H](c2cc([O-])c([O-])c(O)c2)[C-]1[O-],O=C1c2ccc(O)cc2O[C@@H](c2cc([O-])c([O-])c([O-])c2)[C-]1[O-],O=C1c2ccc([O-])cc2O[C@@H](c2cc([O-])c([O-])c([O-])c2)[C-]1O,O=C1c2ccc([O-])cc2O[C@@H](c2cc([O-])c(O)c([O-])c2)[C-]1[O-]	mol29816	O=C1c2ccc(O)cc2OC(c2cc(O)c(O)c(O)c2)C1O
9.07	AttenGpKa training set	1	0	C[NH2+][C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21	CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21	mol16583	CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
3.7	AttenGpKa training set	1	0	CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)[nH+]1,CCN(CC)c1nc(OP(=S)(OC)OC)cc(C)[nH+]1,CC[NH+](CC)c1nc(C)cc(OP(=S)(OC)OC)n1	CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1	mol29817	CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1
10.02	AttenGpKa training set	-1	-2	CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c([O-])c([N+](=O)[O-])c1,CCN(CC)C(=O)/C(C#[NH+])=C/c1cc([O-])c([O-])c([N+](=O)[O-])c1,CCN(CC)C(=O)/C(C#N)=C/c1cc([O-])c(O)c([N+](=O)[O-])c1	CCN(CC)C(=O)/C(C#N)=C/c1cc([O-])c([O-])c([N+](=O)[O-])c1	mol29818	CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1
4.59	AttenGpKa training set	0	-1	CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1,CCN(CC)C(=O)/C(C#[NH+])=C/c1cc(O)c([O-])c([N+](=O)[O-])c1,CCN(CC)C(=O)/C(C#[NH+])=C/c1cc([O-])c(O)c([N+](=O)[O-])c1	CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c([O-])c([N+](=O)[O-])c1,CCN(CC)C(=O)/C(C#[NH+])=C/c1cc([O-])c([O-])c([N+](=O)[O-])c1,CCN(CC)C(=O)/C(C#N)=C/c1cc([O-])c(O)c([N+](=O)[O-])c1	mol29818	CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1
10.5	AttenGpKa training set	0	-1	O=C/C=C/Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1	O=C/C=C/Nc1ncnc2c1ncn2[C@H]1C[C@H]([O-])[C@@H](CO)O1,O=C/C=C/Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](C[O-])O1,O=C/C=C/[N-]c1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1	mol29819	O=C/C=C/Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1
2.79	AttenGpKa training set	1	0	CCC(=O)[C@H](C)C(=O)c1c[n+](C)c2[nH]c(=O)n(C)c(=O)c2n1	CCC(=O)[C@H](C)C(=O)c1c[n+](C)c2[n-]c(=O)n(C)c(=O)c2n1,C[CH-]C(=O)[C@H](C)C(=O)c1c[n+](C)c2[nH]c(=O)n(C)c(=O)c2n1,[CH2-][n+]1cc(C(=O)[C@@H](C)C(=O)CC)nc2c(=O)n(C)c(=O)[nH]c21,CCC(=O)[C-](C)C(=O)c1c[n+](C)c2[nH]c(=O)n(C)c(=O)c2n1	mol29820	CCC(=O)C(C)C(=O)c1c[n+](C)c2[nH]c(=O)n(C)c(=O)c2n1
5.25	AttenGpKa training set	1	0	CCn1cc(C(O)=[OH+])c(=O)c2cnc(N3CCNCC3)nc21,CCn1cc(C(=O)[O-])c(=O)c2c[nH+]c(N3CCNCC3)[nH+]c21,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)[nH+]c21,CCn1cc(C(=O)O)c(=[OH+])c2cnc(N3CCNCC3)nc21,CCn1cc(C(=O)[O-])c(=O)c2c[nH+]c([NH+]3CCNCC3)nc21,CCn1cc(C(=O)[O-])c(=O)c2c[nH+]c(N3CC[NH2+]CC3)nc21,CCn1cc(C(=O)O)c(=O)c2c[nH+]c(N3CCNCC3)nc21,CCn1cc(C(=O)O)c(=O)c2cnc([NH+]3CCNCC3)nc21,CCn1cc(C(=O)[O-])c(=O)c2cnc([NH+]3CC[NH2+]CC3)nc21,CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CC[NH2+]CC3)[nH+]c21,CCn1cc(C(=O)[O-])c(=O)c2cnc([NH+]3CCNCC3)[nH+]c21,CCn1cc(C(=O)O)c(=O)c2cnc(N3CC[NH2+]CC3)nc21	CCn1cc(C(=O)[O-])c(=O)c2c[nH+]c(N3CCNCC3)nc21,CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CC[NH2+]CC3)nc21,CCn1cc(C(=O)[O-])c(=O)c2cnc([NH+]3CCNCC3)nc21,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21,CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CCNCC3)[nH+]c21	mol29821	CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21
6.35	AttenGpKa training set	1	0	CCn1cc(C(O)=[OH+])c(=O)c2cnc(N3CCNCC3)nc21,CCn1cc(C(=O)[O-])c(=O)c2c[nH+]c(N3CCNCC3)[nH+]c21,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)[nH+]c21,CCn1cc(C(=O)O)c(=[OH+])c2cnc(N3CCNCC3)nc21,CCn1cc(C(=O)[O-])c(=O)c2c[nH+]c([NH+]3CCNCC3)nc21,CCn1cc(C(=O)[O-])c(=O)c2c[nH+]c(N3CC[NH2+]CC3)nc21,CCn1cc(C(=O)O)c(=O)c2c[nH+]c(N3CCNCC3)nc21,CCn1cc(C(=O)O)c(=O)c2cnc([NH+]3CCNCC3)nc21,CCn1cc(C(=O)[O-])c(=O)c2cnc([NH+]3CC[NH2+]CC3)nc21,CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CC[NH2+]CC3)[nH+]c21,CCn1cc(C(=O)[O-])c(=O)c2cnc([NH+]3CCNCC3)[nH+]c21,CCn1cc(C(=O)O)c(=O)c2cnc(N3CC[NH2+]CC3)nc21	CCn1cc(C(=O)[O-])c(=O)c2c[nH+]c(N3CCNCC3)nc21,CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CC[NH2+]CC3)nc21,CCn1cc(C(=O)[O-])c(=O)c2cnc([NH+]3CCNCC3)nc21,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21,CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CCNCC3)[nH+]c21	mol29821	CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21
8.95	AttenGpKa training set	0	-1	CCn1cc(C(=O)[O-])c(=O)c2c[nH+]c(N3CCNCC3)nc21,CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CC[NH2+]CC3)nc21,CCn1cc(C(=O)[O-])c(=O)c2cnc([NH+]3CCNCC3)nc21,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21,CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CCNCC3)[nH+]c21	CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CCNCC3)nc21	mol29821	CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21
7.98	AttenGpKa training set	0	-1	O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1Br	O=c1[n-]c(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1Br,O=c1[nH]c(=O)n([C@@H]2C[C@H]([O-])[C@@H](CO)O2)cc1Br,O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@@H](C[O-])O2)cc1Br	mol29822	O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1Br
2.42	AttenGpKa training set	-1	-2	CC1=C(O)C(=O)C(C2=C(O)C(=O)C(C)=C(O)C2=O)=C([O-])C1=O,[CH2-]C1=C(O)C(=O)C(C2=C(O)C(=O)C(C)=C(O)C2=O)=C(O)C1=O,CC1=C([O-])C(=O)C(C2=C(O)C(=O)C(C)=C(O)C2=O)=C(O)C1=O	CC1=C([O-])C(=O)C(C2=C(O)C(=O)C(C)=C([O-])C2=O)=C(O)C1=O,[CH2-]C1=C(O)C(=O)C(C2=C(O)C(=O)C(C)=C([O-])C2=O)=C(O)C1=O,CC1=C([O-])C(=O)C(C2=C([O-])C(=O)C(C)=C(O)C2=O)=C(O)C1=O,[CH2-]C1=C(O)C(=O)C(C2=C([O-])C(=O)C(C)=C(O)C2=O)=C(O)C1=O,CC1=C(O)C(=O)C(C2=C([O-])C(=O)C(C)=C(O)C2=O)=C([O-])C1=O,[CH2-]C1=C([O-])C(=O)C(C2=C(O)C(=O)C(C)=C(O)C2=O)=C(O)C1=O,CC1=C([O-])C(=O)C(C2=C(O)C(=O)C(C)=C(O)C2=O)=C([O-])C1=O,[CH2-]C1=C(O)C(=O)C(C2=C(O)C(=O)C(C)=C(O)C2=O)=C([O-])C1=O,[CH2-]C1=C(O)C(=O)C(C2=C(O)C(=O)C([CH2-])=C(O)C2=O)=C(O)C1=O	mol29823	CC1=C(O)C(=O)C(C2=C(O)C(=O)C(C)=C(O)C2=O)=C(O)C1=O
6.79	AttenGpKa training set	-1	-2	CC1=C(O)C(=O)C(C2=C(O)C(=O)C(C)=C(O)C2=O)=C([O-])C1=O,[CH2-]C1=C(O)C(=O)C(C2=C(O)C(=O)C(C)=C(O)C2=O)=C(O)C1=O,CC1=C([O-])C(=O)C(C2=C(O)C(=O)C(C)=C(O)C2=O)=C(O)C1=O	CC1=C([O-])C(=O)C(C2=C(O)C(=O)C(C)=C([O-])C2=O)=C(O)C1=O,[CH2-]C1=C(O)C(=O)C(C2=C(O)C(=O)C(C)=C([O-])C2=O)=C(O)C1=O,CC1=C([O-])C(=O)C(C2=C([O-])C(=O)C(C)=C(O)C2=O)=C(O)C1=O,[CH2-]C1=C(O)C(=O)C(C2=C([O-])C(=O)C(C)=C(O)C2=O)=C(O)C1=O,CC1=C(O)C(=O)C(C2=C([O-])C(=O)C(C)=C(O)C2=O)=C([O-])C1=O,[CH2-]C1=C([O-])C(=O)C(C2=C(O)C(=O)C(C)=C(O)C2=O)=C(O)C1=O,CC1=C([O-])C(=O)C(C2=C(O)C(=O)C(C)=C(O)C2=O)=C([O-])C1=O,[CH2-]C1=C(O)C(=O)C(C2=C(O)C(=O)C(C)=C(O)C2=O)=C([O-])C1=O,[CH2-]C1=C(O)C(=O)C(C2=C(O)C(=O)C([CH2-])=C(O)C2=O)=C(O)C1=O	mol29823	CC1=C(O)C(=O)C(C2=C(O)C(=O)C(C)=C(O)C2=O)=C(O)C1=O
9.17	AttenGpKa training set	-3	-4	[CH2-]C1=C(O)C(=O)C(C2=C(O)C(=O)C(C)=C([O-])C2=O)=C([O-])C1=O,[CH2-]C1=C([O-])C(=O)C(C2=C(O)C(=O)C([CH2-])=C(O)C2=O)=C(O)C1=O,[CH2-]C1=C(O)C(=O)C(C2=C([O-])C(=O)C(C)=C(O)C2=O)=C([O-])C1=O,[CH2-]C1=C(O)C(=O)C(C2=C(O)C(=O)C([CH2-])=C(O)C2=O)=C([O-])C1=O,CC1=C([O-])C(=O)C(C2=C(O)C(=O)C(C)=C([O-])C2=O)=C([O-])C1=O,[CH2-]C1=C([O-])C(=O)C(C2=C(O)C(=O)C(C)=C(O)C2=O)=C([O-])C1=O,CC1=C([O-])C(=O)C(C2=C([O-])C(=O)C(C)=C(O)C2=O)=C([O-])C1=O,[CH2-]C1=C([O-])C(=O)C(C2=C([O-])C(=O)C(C)=C(O)C2=O)=C(O)C1=O,[CH2-]C1=C(O)C(=O)C(C2=C([O-])C(=O)C(C)=C([O-])C2=O)=C(O)C1=O,[CH2-]C1=C([O-])C(=O)C(C2=C(O)C(=O)C(C)=C([O-])C2=O)=C(O)C1=O	[CH2-]C1=C(O)C(=O)C(C2=C([O-])C(=O)C([CH2-])=C(O)C2=O)=C([O-])C1=O,CC1=C([O-])C(=O)C(C2=C([O-])C(=O)C(C)=C([O-])C2=O)=C([O-])C1=O,[CH2-]C1=C(O)C(=O)C(C2=C([O-])C(=O)C(C)=C([O-])C2=O)=C([O-])C1=O,[CH2-]C1=C([O-])C(=O)C(C2=C(O)C(=O)C([CH2-])=C([O-])C2=O)=C(O)C1=O,[CH2-]C1=C([O-])C(=O)C(C2=C([O-])C(=O)C([CH2-])=C(O)C2=O)=C(O)C1=O,[CH2-]C1=C([O-])C(=O)C(C2=C([O-])C(=O)C(C)=C(O)C2=O)=C([O-])C1=O,[CH2-]C1=C([O-])C(=O)C(C2=C(O)C(=O)C([CH2-])=C(O)C2=O)=C([O-])C1=O,[CH2-]C1=C([O-])C(=O)C(C2=C(O)C(=O)C(C)=C([O-])C2=O)=C([O-])C1=O,[CH2-]C1=C([O-])C(=O)C(C2=C([O-])C(=O)C(C)=C([O-])C2=O)=C(O)C1=O	mol29823	CC1=C(O)C(=O)C(C2=C(O)C(=O)C(C)=C(O)C2=O)=C(O)C1=O
9.4	AttenGpKa training set	1	0	CC(C)[NH2+]C[C@@H](O)COc1ccc(CCOCC2CC2)cc1	CC(C)NC[C@@H](O)COc1ccc(CCOCC2CC2)cc1	mol143	CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1
5.04	AttenGpKa training set	0	-1	CC(=O)C[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O	CC(=O)C[C@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O	mol16198	CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
8.33	AttenGpKa training set	0	-1	O/N=C/c1c(O)c(Br)cc2oc3c(c12)CCCC3,[O-]c1c(Br)cc2oc3c(c2c1/C=[NH+]/O)CCCC3	[O-]/N=C/c1c(O)c(Br)cc2oc3c(c12)CCCC3,[O-]c1c(Br)cc2oc3c(c2c1/C=N/O)CCCC3	mol29824	O/N=C/c1c(O)c(Br)cc2oc3c(c12)CCCC3
11.46	AttenGpKa training set	-1	-2	[O-]/N=C/c1c(O)c(Br)cc2oc3c(c12)CCCC3,[O-]c1c(Br)cc2oc3c(c2c1/C=N/O)CCCC3	[O-]/N=C/c1c([O-])c(Br)cc2oc3c(c12)CCCC3	mol29824	O/N=C/c1c(O)c(Br)cc2oc3c(c12)CCCC3
2.45	AttenGpKa training set	1	0	CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)C[OH2+])O[C@](O)(C(=O)O)C[C@@H]1O,CC(=O)N[C@H]1[C@H]([C@H]([OH2+])[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O,CC(=O)N[C@H]1[C@H]([C@H](O)[C@H]([OH2+])CO)O[C@](O)(C(=O)O)C[C@@H]1O,CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1[OH2+],CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(O)=[OH+])C[C@@H]1O,CC(=[OH+])N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O	CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O	mol21637	CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O
10.0	AttenGpKa training set	1	0	C[NH2+]CC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1	CNCC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1	mol16578	CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1
8.62	AttenGpKa training set	1	0	C[C@H](CC(O)(c1ccccc1)c1ccccc1)[NH+]1CCCCC1	C[C@H](CC(O)(c1ccccc1)c1ccccc1)N1CCCCC1	mol15657	CC(CC(O)(c1ccccc1)c1ccccc1)N1CCCCC1
4.695	AttenGpKa training set	0	-1	CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(C)cc1C	CC(=O)Nc1cc([N-]S(=O)(=O)C(F)(F)F)c(C)cc1C,CC(=O)[N-]c1cc(NS(=O)(=O)C(F)(F)F)c(C)cc1C	mol29825	CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(C)cc1C
9.3	AttenGpKa training set	1	0	CN1CCC[C@H](C[NH+]2c3ccccc3Sc3ccccc32)C1,C[NH+]1CCC[C@H](CN2c3ccccc3Sc3ccccc32)C1	CN1CCC[C@H](CN2c3ccccc3Sc3ccccc32)C1	mol8412	CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1
8.27	AttenGpKa training set	-1	-2	NC(=S)[N-]/N=C1\C=C(S(=O)(=O)O)c2ccccc2C1=O,NC(=S)N/N=C1\C=C(S(=O)(=O)[O-])c2ccccc2C1=O,[NH-]C(=S)N/N=C1\C=C(S(=O)(=O)O)c2ccccc2C1=O	NC(=S)[N-]/N=C1\C=C(S(=O)(=O)[O-])c2ccccc2C1=O,[NH-]C(=S)N/N=C1\C=C(S(=O)(=O)[O-])c2ccccc2C1=O,[NH-]C(=S)[N-]/N=C1\C=C(S(=O)(=O)O)c2ccccc2C1=O	mol29828	NC(=S)N/N=C1\C=C(S(=O)(=O)O)c2ccccc2C1=O
10.67	AttenGpKa training set	-1	-2	CC(C)[C@@]1(C)N=C(c2nc3ccccc3cc2C(=O)O)[N-]C1=O,CC(C)[C@@]1(C)N=C(c2nc3ccccc3cc2C(=O)[O-])NC1=O	CC(C)[C@@]1(C)N=C(c2nc3ccccc3cc2C(=O)[O-])[N-]C1=O	mol29829	CC(C)C1(C)N=C(c2nc3ccccc3cc2C(=O)O)NC1=O
3.595	AttenGpKa training set	0	-1	CC(C)[C@@]1(C)N=C(c2nc3ccccc3cc2C(=O)O)NC1=O,CC(C)[C@@]1(C)[NH+]=C(c2nc3ccccc3cc2C(=O)[O-])NC1=O,CC(C)[C@@]1(C)N=C(c2[nH+]c3ccccc3cc2C(=O)[O-])NC1=O	CC(C)[C@@]1(C)N=C(c2nc3ccccc3cc2C(=O)O)[N-]C1=O,CC(C)[C@@]1(C)N=C(c2nc3ccccc3cc2C(=O)[O-])NC1=O	mol29829	CC(C)C1(C)N=C(c2nc3ccccc3cc2C(=O)O)NC1=O
2.02	AttenGpKa training set	1	0	CC(C)[C@@]1(C)N=C(c2nc3ccccc3cc2C(=O)O)NC1=[OH+],CC(C)[C@@]1(C)N=C(c2[nH+]c3ccccc3cc2C(=O)O)NC1=O,CC(C)[C@@]1(C)[NH+]=C(c2nc3ccccc3cc2C(=O)O)NC1=O,CC(C)[C@@]1(C)[NH+]=C(c2[nH+]c3ccccc3cc2C(=O)[O-])NC1=O,CC(C)[C@@]1(C)N=C(c2nc3ccccc3cc2C(O)=[OH+])NC1=O	CC(C)[C@@]1(C)N=C(c2nc3ccccc3cc2C(=O)O)NC1=O,CC(C)[C@@]1(C)[NH+]=C(c2nc3ccccc3cc2C(=O)[O-])NC1=O,CC(C)[C@@]1(C)N=C(c2[nH+]c3ccccc3cc2C(=O)[O-])NC1=O	mol29829	CC(C)C1(C)N=C(c2nc3ccccc3cc2C(=O)O)NC1=O
8.8	AttenGpKa training set	1	0	Clc1ccc(C/C(=C/C[NH+]2CCCC2)c2ccccc2)cc1	Clc1ccc(C/C(=C/CN2CCCC2)c2ccccc2)cc1	mol29830	Clc1ccc(C/C(=C/CN2CCCC2)c2ccccc2)cc1
9.36	AttenGpKa training set	0	-1	C=CC[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	C=CCN1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	mol15674	C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
7.73	AttenGpKa training set	1	0	C=CC[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	C=CC[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	mol15674	C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
6.55	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(Cl)cc1	O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]c1ccc(Cl)cc1	mol29831	O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(Cl)cc1
8.14	AttenGpKa training set	-1	-2	Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[n-]1,Nc1nc2ncc(CNc3ccc(C(=O)[O-])cc3)nc2c(=O)[nH]1,[NH-]c1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1	[NH-]c1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[n-]1,[NH-]c1nc2ncc(CNc3ccc(C(=O)[O-])cc3)nc2c(=O)[nH]1,Nc1nc2ncc(CNc3ccc(C(=O)[O-])cc3)nc2c(=O)[n-]1	mol29832	Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1
4.8	AttenGpKa training set	0	-1	Nc1nc2ncc(CNc3ccc(C(=O)[O-])cc3)[nH+]c2c(=O)[nH]1,Nc1nc2[nH+]cc(CNc3ccc(C(=O)[O-])cc3)nc2c(=O)[nH]1,Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1,[NH3+]c1nc2ncc(CNc3ccc(C(=O)[O-])cc3)nc2c(=O)[nH]1,Nc1nc2ncc(C[NH2+]c3ccc(C(=O)[O-])cc3)nc2c(=O)[nH]1,Nc1[nH]c(=O)c2nc(CNc3ccc(C(=O)[O-])cc3)cnc2[nH+]1	Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[n-]1,Nc1nc2ncc(CNc3ccc(C(=O)[O-])cc3)nc2c(=O)[nH]1,[NH-]c1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1	mol29832	Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1
2.29	AttenGpKa training set	1	0	Nc1[nH]c(=O)c2nc(C[NH2+]c3ccc(C(=O)[O-])cc3)cnc2[nH+]1,[NH3+]c1nc2ncc(C[NH2+]c3ccc(C(=O)[O-])cc3)nc2c(=O)[nH]1,Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)[nH+]c2c(=O)[nH]1,[NH3+]c1[nH]c(=O)c2nc(CNc3ccc(C(=O)[O-])cc3)cnc2[nH+]1,Nc1nc2ncc(C[NH2+]c3ccc(C(=O)O)cc3)nc2c(=O)[nH]1,Nc1[nH]c(=O)c2[nH+]c(CNc3ccc(C(=O)[O-])cc3)cnc2[nH+]1,Nc1nc2[nH+]cc(C[NH2+]c3ccc(C(=O)[O-])cc3)nc2c(=O)[nH]1,Nc1nc2[nH+]cc(CNc3ccc(C(=O)[O-])cc3)[nH+]c2c(=O)[nH]1,[NH3+]c1nc2ncc(CNc3ccc(C(=O)[O-])cc3)[nH+]c2c(=O)[nH]1,[NH3+]c1nc2[nH+]cc(CNc3ccc(C(=O)[O-])cc3)nc2c(=O)[nH]1,Nc1nc2[nH+]cc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1,[NH3+]c1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1,Nc1[nH]c(=O)c2nc(CNc3ccc(C(=O)O)cc3)cnc2[nH+]1,Nc1[nH]c(=O)c2nc(CNc3ccc(C(=O)[O-])cc3)c[nH+]c2[nH+]1,Nc1nc2ncc(C[NH2+]c3ccc(C(=O)[O-])cc3)[nH+]c2c(=O)[nH]1,Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=[OH+])[nH]1,Nc1nc2ncc(CNc3ccc(C(O)=[OH+])cc3)nc2c(=O)[nH]1	Nc1nc2ncc(CNc3ccc(C(=O)[O-])cc3)[nH+]c2c(=O)[nH]1,Nc1nc2[nH+]cc(CNc3ccc(C(=O)[O-])cc3)nc2c(=O)[nH]1,Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1,[NH3+]c1nc2ncc(CNc3ccc(C(=O)[O-])cc3)nc2c(=O)[nH]1,Nc1nc2ncc(C[NH2+]c3ccc(C(=O)[O-])cc3)nc2c(=O)[nH]1,Nc1[nH]c(=O)c2nc(CNc3ccc(C(=O)[O-])cc3)cnc2[nH+]1	mol29832	Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1
9.6	AttenGpKa training set	1	0	CC[NH+](CC)[C@H](C)CN1c2ccccc2Sc2ccccc21,CCN(CC)[C@H](C)C[NH+]1c2ccccc2Sc2ccccc21	CCN(CC)[C@H](C)CN1c2ccccc2Sc2ccccc21	mol5130	CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21
9.4	AttenGpKa training set	1	0	COc1ccc2nccc([C@H](O)[C@H]3CCC4CC[NH+]3CC4)c2c1,COc1ccc2nccc([C@H]([OH2+])[C@H]3CCC4CCN3CC4)c2c1,COc1ccc2[nH+]ccc([C@H](O)[C@H]3CCC4CCN3CC4)c2c1	COc1ccc2nccc([C@H](O)[C@H]3CCC4CCN3CC4)c2c1	mol29834	COc1ccc2nccc([C@H](O)C3CCC4CCN3CC4)c2c1
9.195	AttenGpKa training set	1	0	COc1ccc2nccc([C@H]([OH2+])[C@@H]3C[C@@H]4CCCN3CC4)c2c1,COc1ccc2nccc([C@H](O)[C@@H]3C[C@@H]4CCC[NH+]3CC4)c2c1,COc1ccc2[nH+]ccc([C@H](O)[C@@H]3C[C@@H]4CCCN3CC4)c2c1	COc1ccc2nccc([C@H](O)[C@@H]3C[C@@H]4CCCN3CC4)c2c1	mol29835	COc1ccc2nccc([C@H](O)C3CC4CCCN3CC4)c2c1
1.8	AttenGpKa training set	1	0	CN1C(=O)C[NH+]=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc21	CN1C(=O)CN=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc21	mol29837	CN1C(=O)CN=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc21
7.88	AttenGpKa training set	1	0	CCOc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)[NH+](C)CC[C@@]341	CCOc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341	mol5183	CCOc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
7.5	AttenGpKa training set	0	-1	O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1	O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)[N-]1	mol29838	O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1
5.0	AttenGpKa training set	2	1	Cc1ccc2[nH+]c3sc(N4CC[NH+](C)CC4)[nH+]c3c([O-])c2c1,Cc1ccc2nc3sc([NH+]4CC[NH+](C)CC4)nc3c(O)c2c1,Cc1ccc2[nH+]c3sc([NH+]4CC[NH+](C)CC4)nc3c([O-])c2c1,Cc1ccc2[nH+]c3sc([NH+]4CCN(C)CC4)[nH+]c3c([O-])c2c1,Cc1ccc2nc3sc(N4CC[NH+](C)CC4)[nH+]c3c(O)c2c1,Cc1ccc2[nH+]c3sc(N4CCN(C)CC4)[nH+]c3c(O)c2c1,Cc1ccc2nc3sc([NH+]4CCN(C)CC4)[nH+]c3c(O)c2c1,Cc1ccc2nc3sc([NH+]4CC[NH+](C)CC4)[nH+]c3c([O-])c2c1,Cc1ccc2[nH+]c3sc([NH+]4CCN(C)CC4)nc3c(O)c2c1,Cc1ccc2[nH+]c3sc(N4CC[NH+](C)CC4)nc3c(O)c2c1	Cc1ccc2[nH+]c3sc(N4CCN(C)CC4)nc3c(O)c2c1,Cc1ccc2nc3sc(N4CCN(C)CC4)[nH+]c3c(O)c2c1,Cc1ccc2[nH+]c3sc(N4CCN(C)CC4)[nH+]c3c([O-])c2c1,Cc1ccc2nc3sc([NH+]4CC[NH+](C)CC4)nc3c([O-])c2c1,Cc1ccc2nc3sc([NH+]4CCN(C)CC4)nc3c(O)c2c1,Cc1ccc2nc3sc(N4CC[NH+](C)CC4)[nH+]c3c([O-])c2c1,Cc1ccc2[nH+]c3sc(N4CC[NH+](C)CC4)nc3c([O-])c2c1,Cc1ccc2nc3sc([NH+]4CCN(C)CC4)[nH+]c3c([O-])c2c1,Cc1ccc2[nH+]c3sc([NH+]4CCN(C)CC4)nc3c([O-])c2c1,Cc1ccc2nc3sc(N4CC[NH+](C)CC4)nc3c(O)c2c1	mol17944	Cc1ccc2nc3sc(N4CCN(C)CC4)nc3c(O)c2c1
10.0	AttenGpKa training set	0	-1	Cc1ccc2nc3sc(N4CC[NH+](C)CC4)nc3c([O-])c2c1,Cc1ccc2nc3sc(N4CCN(C)CC4)nc3c(O)c2c1,Cc1ccc2nc3sc([NH+]4CCN(C)CC4)nc3c([O-])c2c1,Cc1ccc2[nH+]c3sc(N4CCN(C)CC4)nc3c([O-])c2c1,Cc1ccc2nc3sc(N4CCN(C)CC4)[nH+]c3c([O-])c2c1	Cc1ccc2nc3sc(N4CCN(C)CC4)nc3c([O-])c2c1	mol17944	Cc1ccc2nc3sc(N4CCN(C)CC4)nc3c(O)c2c1
11.0	AttenGpKa training set	0	-1	Cc1ccc2nc3sc(N4CC[NH+](C)CC4)nc3c([O-])c2c1,Cc1ccc2nc3sc(N4CCN(C)CC4)nc3c(O)c2c1,Cc1ccc2nc3sc([NH+]4CCN(C)CC4)nc3c([O-])c2c1,Cc1ccc2[nH+]c3sc(N4CCN(C)CC4)nc3c([O-])c2c1,Cc1ccc2nc3sc(N4CCN(C)CC4)[nH+]c3c([O-])c2c1	Cc1ccc2nc3sc(N4CCN(C)CC4)nc3c([O-])c2c1	mol17944	Cc1ccc2nc3sc(N4CCN(C)CC4)nc3c(O)c2c1
9.57	AttenGpKa training set	1	0	CN(C)CCC[NH+]1c2ccccc2CCc2ccc(Cl)cc21,C[NH+](C)CCCN1c2ccccc2CCc2ccc(Cl)cc21	CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21	mol144	CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21
2.47	AttenGpKa training set	2	1	CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc([NH3+])cc21,CC[n+]1c(-c2ccccc2)c2cc([NH3+])ccc2c2ccc(N)cc21	CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21	mol29841	CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21
2.9	AttenGpKa training set	2	1	[OH+]=C1CN=C(c2cccc[nH+]2)c2cc(Br)ccc2N1,O=C1C[NH+]=C(c2cccc[nH+]2)c2cc(Br)ccc2N1,[OH+]=C1C[NH+]=C(c2ccccn2)c2cc(Br)ccc2N1	O=C1CN=C(c2cccc[nH+]2)c2cc(Br)ccc2N1,O=C1C[NH+]=C(c2ccccn2)c2cc(Br)ccc2N1,[OH+]=C1CN=C(c2ccccn2)c2cc(Br)ccc2N1	mol29842	O=C1CN=C(c2ccccn2)c2cc(Br)ccc2N1
11.0	AttenGpKa training set	0	-1	O=C1CN=C(c2ccccn2)c2cc(Br)ccc2N1	O=C1CN=C(c2ccccn2)c2cc(Br)ccc2[N-]1	mol29842	O=C1CN=C(c2ccccn2)c2cc(Br)ccc2N1
10.5	AttenGpKa training set	0	-1	O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1	O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2[N-]1	mol29843	O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1
1.5	AttenGpKa training set	1	0	O=C1C[NH+]=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1	O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1	mol29843	O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1
9.8	AttenGpKa training set	-2	-3	[NH-]C([NH-])=Nc1ncc2ncn(CCOCP(=O)(O)O)c2n1,[NH-]C(N)=Nc1ncc2ncn(CCO[CH-]P(=O)(O)O)c2n1,[NH-]C(N)=Nc1ncc2ncn(CCOCP(=O)([O-])O)c2n1,NC(N)=Nc1ncc2ncn(CCOCP(=O)([O-])[O-])c2n1,NC(N)=Nc1ncc2ncn(CCO[CH-]P(=O)([O-])O)c2n1	[NH-]C(N)=Nc1ncc2ncn(CCO[CH-]P(=O)([O-])O)c2n1,[NH-]C(N)=Nc1ncc2ncn(CCOCP(=O)([O-])[O-])c2n1,NC(N)=Nc1ncc2ncn(CCO[CH-]P(=O)([O-])[O-])c2n1,[NH-]C([NH-])=Nc1ncc2ncn(CCOCP(=O)([O-])O)c2n1,[NH-]C([NH-])=Nc1ncc2ncn(CCO[CH-]P(=O)(O)O)c2n1	mol29844	NC(N)=Nc1ncc2ncn(CCOCP(=O)(O)O)c2n1
6.64	AttenGpKa training set	0	-1	NC(N)=Nc1ncc2ncn(CCOCP(=O)([O-])O)c2[nH+]1,NC(N)=Nc1ncc2[nH+]cn(CCOCP(=O)([O-])O)c2n1,NC(N)=Nc1ncc2[nH+]cn(CCOCP(=O)([O-])[O-])c2[nH+]1,NC(N)=Nc1nc2c(c[nH+]1)[nH+]cn2CCOCP(=O)([O-])[O-],NC(N)=[NH+]c1nc2c(c[nH+]1)ncn2CCOCP(=O)([O-])[O-],NC(N)=Nc1[nH+]cc2ncn(CCOCP(=O)([O-])[O-])c2[nH+]1,NC(N)=[NH+]c1ncc2ncn(CCOCP(=O)([O-])[O-])c2[nH+]1,NC(N)=[NH+]c1ncc2ncn(CCOCP(=O)([O-])O)c2n1,NC(N)=Nc1ncc2ncn(CCOCP(=O)(O)O)c2n1,NC(N)=[NH+]c1ncc2[nH+]cn(CCOCP(=O)([O-])[O-])c2n1,NC(N)=Nc1nc2c(c[nH+]1)ncn2CCOCP(=O)([O-])O	NC(N)=Nc1ncc2ncn(CCOCP(=O)([O-])[O-])c2[nH+]1,NC(N)=Nc1ncc2ncn(CCOCP(=O)([O-])O)c2n1,NC(N)=Nc1nc2c(c[nH+]1)ncn2CCOCP(=O)([O-])[O-],NC(N)=Nc1ncc2ncn(CCO[CH-]P(=O)(O)O)c2n1,NC(N)=[NH+]c1ncc2ncn(CCOCP(=O)([O-])[O-])c2n1,NC(N)=Nc1ncc2[nH+]cn(CCOCP(=O)([O-])[O-])c2n1,[NH-]C(N)=Nc1ncc2ncn(CCOCP(=O)(O)O)c2n1	mol29844	NC(N)=Nc1ncc2ncn(CCOCP(=O)(O)O)c2n1
6.86	AttenGpKa training set	0	-1	N=C(N)Nc1[nH+]c[nH+]c2c1ncn2CCOCP(=O)([O-])[O-],NC(=[NH2+])Nc1ncnc2c1ncn2CCOCP(=O)([O-])O,N=C(N)Nc1ncnc2c1[nH+]cn2CCOCP(=O)([O-])O,N=C(N)Nc1[nH+]cnc2c1[nH+]cn2CCOCP(=O)([O-])[O-],N=C(N)Nc1nc[nH+]c2c1ncn2CCOCP(=O)([O-])O,N=C(N)Nc1[nH+]cnc2c1ncn2CCOCP(=O)([O-])O,NC(=[NH2+])Nc1nc[nH+]c2c1ncn2CCOCP(=O)([O-])[O-],NC(=[NH2+])Nc1[nH+]cnc2c1ncn2CCOCP(=O)([O-])[O-],N=C(N)Nc1nc[nH+]c2c1[nH+]cn2CCOCP(=O)([O-])[O-],NC(=[NH2+])Nc1ncnc2c1[nH+]cn2CCOCP(=O)([O-])[O-],N=C(N)Nc1ncnc2c1ncn2CCOCP(=O)(O)O	[N-]=C(N)Nc1ncnc2c1ncn2CCOCP(=O)(O)O,N=C(N)Nc1ncnc2c1[nH+]cn2CCOCP(=O)([O-])[O-],N=C([NH-])Nc1ncnc2c1ncn2CCOCP(=O)(O)O,NC(=[NH2+])Nc1ncnc2c1ncn2CCOCP(=O)([O-])[O-],N=C(N)Nc1[nH+]cnc2c1ncn2CCOCP(=O)([O-])[O-],N=C(N)Nc1ncnc2c1ncn2CCOCP(=O)([O-])O,N=C(N)Nc1ncnc2c1ncn2CCO[CH-]P(=O)(O)O,N=C(N)[N-]c1ncnc2c1ncn2CCOCP(=O)(O)O,N=C(N)Nc1nc[nH+]c2c1ncn2CCOCP(=O)([O-])[O-]	mol29845	N=C(N)Nc1ncnc2c1ncn2CCOCP(=O)(O)O
8.29	AttenGpKa training set	-1	-2	[N-]=C(N)Nc1ncnc2c1ncn2CCOCP(=O)(O)O,N=C(N)Nc1ncnc2c1[nH+]cn2CCOCP(=O)([O-])[O-],N=C([NH-])Nc1ncnc2c1ncn2CCOCP(=O)(O)O,NC(=[NH2+])Nc1ncnc2c1ncn2CCOCP(=O)([O-])[O-],N=C(N)Nc1[nH+]cnc2c1ncn2CCOCP(=O)([O-])[O-],N=C(N)Nc1ncnc2c1ncn2CCOCP(=O)([O-])O,N=C(N)Nc1ncnc2c1ncn2CCO[CH-]P(=O)(O)O,N=C(N)[N-]c1ncnc2c1ncn2CCOCP(=O)(O)O,N=C(N)Nc1nc[nH+]c2c1ncn2CCOCP(=O)([O-])[O-]	N=C(N)[N-]c1ncnc2c1ncn2CCO[CH-]P(=O)(O)O,[N-]=C([NH-])Nc1ncnc2c1ncn2CCOCP(=O)(O)O,N=C([NH-])[N-]c1ncnc2c1ncn2CCOCP(=O)(O)O,N=C(N)Nc1ncnc2c1ncn2CCOCP(=O)([O-])[O-],N=C(N)[N-]c1ncnc2c1ncn2CCOCP(=O)([O-])O,[N-]=C(N)[N-]c1ncnc2c1ncn2CCOCP(=O)(O)O,N=C(N)Nc1ncnc2c1ncn2CCO[CH-]P(=O)([O-])O,N=C([NH-])Nc1ncnc2c1ncn2CCOCP(=O)([O-])O,[N-]=C(N)Nc1ncnc2c1ncn2CCOCP(=O)([O-])O,N=C([NH-])Nc1ncnc2c1ncn2CCO[CH-]P(=O)(O)O,[N-]=C(N)Nc1ncnc2c1ncn2CCO[CH-]P(=O)(O)O	mol29845	N=C(N)Nc1ncnc2c1ncn2CCOCP(=O)(O)O
10.5	AttenGpKa training set	0	-1	CC1CCN(CC(=O)Nc2nc(-c3ccccc3)cs2)CC1	CC1CCN(CC(=O)[N-]c2nc(-c3ccccc3)cs2)CC1	mol403	CC1CCN(CC(=O)Nc2nc(-c3ccccc3)cs2)CC1
8.9	AttenGpKa training set	1	0	COc1ccc2c3c1O[C@H]1C(=O)CC[C@]4([OH2+])[C@@H](C2)N(C)CC[C@]314,COc1ccc2c3c1O[C@H]1C(=O)CC[C@]4(O)[C@@H](C2)[NH+](C)CC[C@]314,COc1ccc2c3c1O[C@H]1C(=[OH+])CC[C@]4(O)[C@@H](C2)N(C)CC[C@]314	COc1ccc2c3c1O[C@H]1C(=O)CC[C@]4(O)[C@@H](C2)N(C)CC[C@]314	mol29846	COc1ccc2c3c1OC1C(=O)CCC4(O)[C@@H](C2)[N@@](C)CCC314
8.7	AttenGpKa training set	1	0	CCN(CC)CCC[C@H](C)[NH2+]c1cc(OC)cc2cccnc12,CCN(CC)CCC[C@H](C)Nc1cc(OC)cc2ccc[nH+]c12,CC[NH+](CC)CCC[C@H](C)Nc1cc(OC)cc2cccnc12	CCN(CC)CCC[C@H](C)Nc1cc(OC)cc2cccnc12	mol4401	CCN(CC)CCCC(C)Nc1cc(OC)cc2cccnc12
3.84	AttenGpKa training set	2	1	C[NH+](C)C/C=C(/c1ccc(Br)cc1)c1ccc[nH+]c1	CN(C)C/C=C(/c1ccc(Br)cc1)c1ccc[nH+]c1,C[NH+](C)C/C=C(/c1ccc(Br)cc1)c1cccnc1	mol29847	CN(C)C/C=C(/c1ccc(Br)cc1)c1cccnc1
4.7	AttenGpKa training set	2	1	CC[NH+](CC)CC[NH2+]c1nc2c([O-])c3ccccc3[nH+]c2s1,CC[NH+](CC)CCNc1nc2c(O)c3ccccc3[nH+]c2s1,CCN(CC)CC[NH2+]c1nc2c(O)c3ccccc3[nH+]c2s1,CC[NH+](CC)CCNc1[nH+]c2c(O)c3ccccc3nc2s1,CC[NH+](CC)CCNc1[nH+]c2c([O-])c3ccccc3[nH+]c2s1,CC[NH+](CC)CC[NH2+]c1nc2c(O)c3ccccc3nc2s1,CC[NH+](CC)CC[NH2+]c1[nH+]c2c([O-])c3ccccc3nc2s1,CCN(CC)CC[NH2+]c1[nH+]c2c([O-])c3ccccc3[nH+]c2s1,CCN(CC)CCNc1[nH+]c2c(O)c3ccccc3[nH+]c2s1,CCN(CC)CC[NH2+]c1[nH+]c2c(O)c3ccccc3nc2s1	CCN(CC)CCNc1nc2c(O)c3ccccc3[nH+]c2s1,CC[NH+](CC)CCNc1nc2c(O)c3ccccc3nc2s1,CC[NH+](CC)CC[NH2+]c1nc2c([O-])c3ccccc3nc2s1,CCN(CC)CCNc1[nH+]c2c(O)c3ccccc3nc2s1,CC[NH+](CC)CCNc1[nH+]c2c([O-])c3ccccc3nc2s1,CCN(CC)CCNc1[nH+]c2c([O-])c3ccccc3[nH+]c2s1,CC[NH+](CC)CCNc1nc2c([O-])c3ccccc3[nH+]c2s1,CCN(CC)CC[NH2+]c1nc2c([O-])c3ccccc3[nH+]c2s1,CCN(CC)CC[NH2+]c1[nH+]c2c([O-])c3ccccc3nc2s1,CCN(CC)CC[NH2+]c1nc2c(O)c3ccccc3nc2s1	mol17947	CCN(CC)CCNc1nc2c(O)c3ccccc3nc2s1
9.3	AttenGpKa training set	0	-1	CC[NH+](CC)CCNc1nc2c([O-])c3ccccc3nc2s1,CCN(CC)CCNc1[nH+]c2c([O-])c3ccccc3nc2s1,CCN(CC)CCNc1nc2c(O)c3ccccc3nc2s1,CCN(CC)CCNc1nc2c([O-])c3ccccc3[nH+]c2s1,CCN(CC)CC[NH2+]c1nc2c([O-])c3ccccc3nc2s1	CCN(CC)CCNc1nc2c([O-])c3ccccc3nc2s1	mol17947	CCN(CC)CCNc1nc2c(O)c3ccccc3nc2s1
9.55	AttenGpKa training set	1	0	CC(C)(C)NC[C@H](O)COc1ns[nH+]c1N1CCOCC1,CC(C)(C)NC[C@H](O)COc1[nH+]snc1N1CCOCC1,CC(C)(C)NC[C@H](O)COc1nsnc1[NH+]1CCOCC1,CC(C)(C)[NH2+]C[C@H](O)COc1nsnc1N1CCOCC1	CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1	mol101	CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1
7.52	AttenGpKa training set	0	-1	Cc1cc(C)c2c(/N=N/c3ccc([O-])c4ccccc34)n[nH]c2[nH+]1,Cc1cc(C)c2c(/[NH+]=N/c3ccc([O-])c4ccccc34)n[nH]c2n1,Cc1cc(C)c2c(/N=[NH+]/c3ccc([O-])c4ccccc34)n[nH]c2n1,Cc1cc(C)c2c(/N=N/c3ccc(O)c4ccccc34)n[nH]c2n1,Cc1cc(C)c2c(/N=N/c3ccc([O-])c4ccccc34)[nH+][nH]c2n1	Cc1cc(C)c2c(/N=N/c3ccc([O-])c4ccccc34)n[nH]c2n1,Cc1cc(C)c2c(/N=N/c3ccc(O)c4ccccc34)n[n-]c2n1	mol29848	Cc1cc(C)c2c(/N=N/c3ccc(O)c4ccccc34)n[nH]c2n1
8.94	AttenGpKa training set	0	-1	CCc1nnc(NC(=O)[C@H](C)c2ccc(CC(C)C)cc2)s1	CCc1nnc([N-]C(=O)[C@H](C)c2ccc(CC(C)C)cc2)s1,CCc1nnc(NC(=O)[C-](C)c2ccc(CC(C)C)cc2)s1	mol29849	CCc1nnc(NC(=O)C(C)c2ccc(CC(C)C)cc2)s1
6.56	AttenGpKa training set	0	-1	O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12	O=c1c([O-])c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12,O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc([O-])cc(O)c12,O=c1c(O)c(-c2cc([O-])c(O)c(O)c2)oc2cc(O)cc(O)c12,O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc([O-])c12,O=c1c(O)c(-c2cc(O)c([O-])c(O)c2)oc2cc(O)cc(O)c12	mol29850	O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12
7.94	AttenGpKa training set	-1	-2	O=c1c([O-])c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12,O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc([O-])cc(O)c12,O=c1c(O)c(-c2cc([O-])c(O)c(O)c2)oc2cc(O)cc(O)c12,O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc([O-])c12,O=c1c(O)c(-c2cc(O)c([O-])c(O)c2)oc2cc(O)cc(O)c12	O=c1c(O)c(-c2cc(O)c([O-])c(O)c2)oc2cc([O-])cc(O)c12,O=c1c([O-])c(-c2cc([O-])c(O)c(O)c2)oc2cc(O)cc(O)c12,O=c1c([O-])c(-c2cc(O)c(O)c(O)c2)oc2cc([O-])cc(O)c12,O=c1c([O-])c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc([O-])c12,O=c1c(O)c(-c2cc([O-])c(O)c(O)c2)oc2cc([O-])cc(O)c12,O=c1c(O)c(-c2cc([O-])c(O)c([O-])c2)oc2cc(O)cc(O)c12,O=c1c([O-])c(-c2cc(O)c([O-])c(O)c2)oc2cc(O)cc(O)c12,O=c1c(O)c(-c2cc([O-])c(O)c(O)c2)oc2cc(O)cc([O-])c12,O=c1c(O)c(-c2cc([O-])c([O-])c(O)c2)oc2cc(O)cc(O)c12,O=c1c(O)c(-c2cc(O)c([O-])c(O)c2)oc2cc(O)cc([O-])c12,O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc([O-])cc([O-])c12	mol29850	O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12
10.16	AttenGpKa training set	-4	-5	O=c1c([O-])c(-c2cc([O-])c(O)c([O-])c2)oc2cc([O-])cc(O)c12,O=c1c(O)c(-c2cc([O-])c(O)c([O-])c2)oc2cc([O-])cc([O-])c12,O=c1c(O)c(-c2cc([O-])c([O-])c([O-])c2)oc2cc([O-])cc(O)c12,O=c1c(O)c(-c2cc([O-])c([O-])c([O-])c2)oc2cc(O)cc([O-])c12,O=c1c([O-])c(-c2cc([O-])c([O-])c([O-])c2)oc2cc(O)cc(O)c12,O=c1c(O)c(-c2cc([O-])c([O-])c(O)c2)oc2cc([O-])cc([O-])c12,O=c1c([O-])c(-c2cc(O)c([O-])c(O)c2)oc2cc([O-])cc([O-])c12,O=c1c([O-])c(-c2cc([O-])c(O)c([O-])c2)oc2cc(O)cc([O-])c12,O=c1c([O-])c(-c2cc([O-])c([O-])c(O)c2)oc2cc([O-])cc(O)c12,O=c1c([O-])c(-c2cc([O-])c(O)c(O)c2)oc2cc([O-])cc([O-])c12,O=c1c([O-])c(-c2cc([O-])c([O-])c(O)c2)oc2cc(O)cc([O-])c12	O=c1c([O-])c(-c2cc([O-])c([O-])c(O)c2)oc2cc([O-])cc([O-])c12,O=c1c([O-])c(-c2cc([O-])c(O)c([O-])c2)oc2cc([O-])cc([O-])c12,O=c1c([O-])c(-c2cc([O-])c([O-])c([O-])c2)oc2cc(O)cc([O-])c12,O=c1c([O-])c(-c2cc([O-])c([O-])c([O-])c2)oc2cc([O-])cc(O)c12,O=c1c(O)c(-c2cc([O-])c([O-])c([O-])c2)oc2cc([O-])cc([O-])c12	mol29850	O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12
3.97	AttenGpKa training set	2	1	C[NH+](C)CC[C@@H](c1ccc(Br)cc1)c1cccc[nH+]1	CN(C)CC[C@@H](c1ccc(Br)cc1)c1cccc[nH+]1,C[NH+](C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1	mol415	CN(C)CCC(c1ccc(Br)cc1)c1ccccn1
9.495	AttenGpKa training set	1	0	CN(C)CC[C@@H](c1ccc(Br)cc1)c1cccc[nH+]1,C[NH+](C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1	CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1	mol415	CN(C)CCC(c1ccc(Br)cc1)c1ccccn1
1.7	AttenGpKa training set	2	1	C[NH+]1CC[NH+](c2[nH+]c3c([O-])c4cc(F)ccc4nc3s2)CC1,CN1CC[NH+](c2[nH+]c3c([O-])c4cc(F)ccc4[nH+]c3s2)CC1,C[NH+]1CC[NH+](c2nc3c(O)c4cc(F)ccc4nc3s2)CC1,CN1CCN(c2[nH+]c3c(O)c4cc(F)ccc4[nH+]c3s2)CC1,CN1CC[NH+](c2[nH+]c3c(O)c4cc(F)ccc4nc3s2)CC1,C[NH+]1CC[NH+](c2nc3c([O-])c4cc(F)ccc4[nH+]c3s2)CC1,CN1CC[NH+](c2nc3c(O)c4cc(F)ccc4[nH+]c3s2)CC1,C[NH+]1CCN(c2[nH+]c3c(O)c4cc(F)ccc4nc3s2)CC1,C[NH+]1CCN(c2nc3c(O)c4cc(F)ccc4[nH+]c3s2)CC1,C[NH+]1CCN(c2[nH+]c3c([O-])c4cc(F)ccc4[nH+]c3s2)CC1	CN1CC[NH+](c2[nH+]c3c([O-])c4cc(F)ccc4nc3s2)CC1,C[NH+]1CC[NH+](c2nc3c([O-])c4cc(F)ccc4nc3s2)CC1,CN1CC[NH+](c2nc3c([O-])c4cc(F)ccc4[nH+]c3s2)CC1,CN1CCN(c2[nH+]c3c(O)c4cc(F)ccc4nc3s2)CC1,CN1CCN(c2[nH+]c3c([O-])c4cc(F)ccc4[nH+]c3s2)CC1,C[NH+]1CCN(c2nc3c([O-])c4cc(F)ccc4[nH+]c3s2)CC1,CN1CCN(c2nc3c(O)c4cc(F)ccc4[nH+]c3s2)CC1,CN1CC[NH+](c2nc3c(O)c4cc(F)ccc4nc3s2)CC1,C[NH+]1CCN(c2nc3c(O)c4cc(F)ccc4nc3s2)CC1,C[NH+]1CCN(c2[nH+]c3c([O-])c4cc(F)ccc4nc3s2)CC1	mol17946	CN1CCN(c2nc3c(O)c4cc(F)ccc4nc3s2)CC1
4.4	AttenGpKa training set	2	1	C[NH+]1CC[NH+](c2[nH+]c3c([O-])c4cc(F)ccc4nc3s2)CC1,CN1CC[NH+](c2[nH+]c3c([O-])c4cc(F)ccc4[nH+]c3s2)CC1,C[NH+]1CC[NH+](c2nc3c(O)c4cc(F)ccc4nc3s2)CC1,CN1CCN(c2[nH+]c3c(O)c4cc(F)ccc4[nH+]c3s2)CC1,CN1CC[NH+](c2[nH+]c3c(O)c4cc(F)ccc4nc3s2)CC1,C[NH+]1CC[NH+](c2nc3c([O-])c4cc(F)ccc4[nH+]c3s2)CC1,CN1CC[NH+](c2nc3c(O)c4cc(F)ccc4[nH+]c3s2)CC1,C[NH+]1CCN(c2[nH+]c3c(O)c4cc(F)ccc4nc3s2)CC1,C[NH+]1CCN(c2nc3c(O)c4cc(F)ccc4[nH+]c3s2)CC1,C[NH+]1CCN(c2[nH+]c3c([O-])c4cc(F)ccc4[nH+]c3s2)CC1	CN1CC[NH+](c2[nH+]c3c([O-])c4cc(F)ccc4nc3s2)CC1,C[NH+]1CC[NH+](c2nc3c([O-])c4cc(F)ccc4nc3s2)CC1,CN1CC[NH+](c2nc3c([O-])c4cc(F)ccc4[nH+]c3s2)CC1,CN1CCN(c2[nH+]c3c(O)c4cc(F)ccc4nc3s2)CC1,CN1CCN(c2[nH+]c3c([O-])c4cc(F)ccc4[nH+]c3s2)CC1,C[NH+]1CCN(c2nc3c([O-])c4cc(F)ccc4[nH+]c3s2)CC1,CN1CCN(c2nc3c(O)c4cc(F)ccc4[nH+]c3s2)CC1,CN1CC[NH+](c2nc3c(O)c4cc(F)ccc4nc3s2)CC1,C[NH+]1CCN(c2nc3c(O)c4cc(F)ccc4nc3s2)CC1,C[NH+]1CCN(c2[nH+]c3c([O-])c4cc(F)ccc4nc3s2)CC1	mol17946	CN1CCN(c2nc3c(O)c4cc(F)ccc4nc3s2)CC1
8.0	AttenGpKa training set	0	-1	CN1CC[NH+](c2nc3c([O-])c4cc(F)ccc4nc3s2)CC1,C[NH+]1CCN(c2nc3c([O-])c4cc(F)ccc4nc3s2)CC1,CN1CCN(c2nc3c([O-])c4cc(F)ccc4[nH+]c3s2)CC1,CN1CCN(c2nc3c(O)c4cc(F)ccc4nc3s2)CC1,CN1CCN(c2[nH+]c3c([O-])c4cc(F)ccc4nc3s2)CC1	CN1CCN(c2nc3c([O-])c4cc(F)ccc4nc3s2)CC1	mol17946	CN1CCN(c2nc3c(O)c4cc(F)ccc4nc3s2)CC1
10.0	AttenGpKa training set	0	-1	CN1CC[NH+](c2nc3c([O-])c4cc(F)ccc4nc3s2)CC1,C[NH+]1CCN(c2nc3c([O-])c4cc(F)ccc4nc3s2)CC1,CN1CCN(c2nc3c([O-])c4cc(F)ccc4[nH+]c3s2)CC1,CN1CCN(c2nc3c(O)c4cc(F)ccc4nc3s2)CC1,CN1CCN(c2[nH+]c3c([O-])c4cc(F)ccc4nc3s2)CC1	CN1CCN(c2nc3c([O-])c4cc(F)ccc4nc3s2)CC1	mol17946	CN1CCN(c2nc3c(O)c4cc(F)ccc4nc3s2)CC1
10.33	AttenGpKa training set	-1	-2	Cc1ccc([C@@H](c2ccc(O)cc2)c2ccccc2C(=O)[O-])cc1,Cc1ccc([C@@H](c2ccc([O-])cc2)c2ccccc2C(=O)O)cc1	Cc1ccc([C@@H](c2ccc([O-])cc2)c2ccccc2C(=O)[O-])cc1	mol29853	Cc1ccc(C(c2ccc(O)cc2)c2ccccc2C(=O)O)cc1
5.0	AttenGpKa training set	1	0	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CC[NH2+]CC3)cc21,CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCNCC3)cc21	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCNCC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21	mol48	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21
6.25	AttenGpKa training set	1	0	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CC[NH2+]CC3)cc21,CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCNCC3)cc21	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCNCC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21	mol48	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21
8.45	AttenGpKa training set	0	-1	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCNCC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCNCC3)cc21	mol48	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21
1.3	AttenGpKa training set	1	0	O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=[NH+][C@H]1O	O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=N[C@H]1O	mol18106	O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O
11.5	AttenGpKa training set	-1	-2	O=C1[N-]c2ccc(Cl)cc2C(c2ccccc2Cl)=N[C@H]1O,O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=N[C@H]1[O-],O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=N[C-]1O	O=C1[N-]c2ccc(Cl)cc2C(c2ccccc2Cl)=N[C@H]1[O-],O=C1[N-]c2ccc(Cl)cc2C(c2ccccc2Cl)=N[C-]1O,O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=N[C-]1[O-]	mol18106	O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O
5.05	AttenGpKa training set	1	0	CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCNCC3)nc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CC[NH2+]CC3)nc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)[nH+]c21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)[nH+]c21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCNCC3)[nH+]c21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH2+]CC3)nc21	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCNCC3)nc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCNCC3)[nH+]c21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)nc21	mol654	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21
6.25	AttenGpKa training set	1	0	CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCNCC3)nc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CC[NH2+]CC3)nc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)[nH+]c21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)[nH+]c21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCNCC3)[nH+]c21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH2+]CC3)nc21	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCNCC3)nc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCNCC3)[nH+]c21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)nc21	mol654	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21
8.8	AttenGpKa training set	0	-1	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCNCC3)nc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCNCC3)[nH+]c21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)nc21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCNCC3)nc21	mol654	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21
3.08	AttenGpKa training set	0	-1	CCCC[C@H](CC)C(=O)O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	CCCC[C@H](CC)C(=O)O[C@H]1O[C-](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O,CCCC[C@H](CC)C(=O)O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H]([O-])[C@H]1O,CCCC[C@H](CC)C(=O)O[C@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O,CCCC[C@H](CC)C(=O)O[C@H]1O[C@H](C(=O)O)[C@@H]([O-])[C@H](O)[C@H]1O,CCCC[C@H](CC)C(=O)O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1[O-]	mol29854	CCCCC(CC)C(=O)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
9.2	AttenGpKa training set	1	0	CCN(CC)CC[NH2+][C@H](C(=O)OCCC(C)C)c1ccccc1,CC[NH+](CC)CCN[C@H](C(=O)OCCC(C)C)c1ccccc1,CCN(CC)CCN[C@H](C(=[OH+])OCCC(C)C)c1ccccc1	CCN(CC)CCN[C@H](C(=O)OCCC(C)C)c1ccccc1	mol29855	CCN(CC)CCNC(C(=O)OCCC(C)C)c1ccccc1
3.595	AttenGpKa training set	0	-1	C[C@H](C(=O)O)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1	C[C@H](C(=O)[O-])N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1	mol29	CC(C(=O)O)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1
4.85	AttenGpKa training set	0	-1	O=C([O-])[C@H]1O[C@H](Oc2cccc3ccc[nH+]c23)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@H](Oc2cccc3cccnc23)[C@H](O)[C@@H](O)[C@@H]1O	O=C([O-])[C@H]1O[C@H](Oc2cccc3cccnc23)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@H](Oc2cccc3cccnc23)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C(O)[C-]1O[C@H](Oc2cccc3cccnc23)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@H](Oc2cccc3cccnc23)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C(O)[C@H]1O[C@H](Oc2cccc3cccnc23)[C@H](O)[C@@H]([O-])[C@@H]1O	mol29857	O=C(O)[C@H]1OC(Oc2cccc3cccnc23)[C@H](O)[C@@H](O)[C@@H]1O
3.01	AttenGpKa training set	1	0	OC(=[OH+])[C@H]1O[C@H](Oc2cccc3cccnc23)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@H](Oc2cccc3cccnc23)[C@H](O)[C@@H]([OH2+])[C@@H]1O,O=C(O)[C@H]1O[C@H](Oc2cccc3cccnc23)[C@H](O)[C@@H](O)[C@@H]1[OH2+],O=C(O)[C@H]1O[C@H](Oc2cccc3ccc[nH+]c23)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@H](Oc2cccc3cccnc23)[C@H]([OH2+])[C@@H](O)[C@@H]1O	O=C([O-])[C@H]1O[C@H](Oc2cccc3ccc[nH+]c23)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@H](Oc2cccc3cccnc23)[C@H](O)[C@@H](O)[C@@H]1O	mol29857	O=C(O)[C@H]1OC(Oc2cccc3cccnc23)[C@H](O)[C@@H](O)[C@@H]1O
4.91	AttenGpKa training set	0	-1	O=C(O)[C@H]1O[C@@H](Oc2cccc3ncccc23)[C@H](O)[C@@H](O)[C@@H]1O,O=C([O-])[C@H]1O[C@@H](Oc2cccc3[nH+]cccc23)[C@H](O)[C@@H](O)[C@@H]1O	O=C(O)[C@H]1O[C@@H](Oc2cccc3ncccc23)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C([O-])[C@H]1O[C@@H](Oc2cccc3ncccc23)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2cccc3ncccc23)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2cccc3ncccc23)[C@H](O)[C@@H]([O-])[C@@H]1O,O=C(O)[C-]1O[C@@H](Oc2cccc3ncccc23)[C@H](O)[C@@H](O)[C@@H]1O	mol29858	O=C(O)[C@H]1OC(Oc2cccc3ncccc23)[C@H](O)[C@@H](O)[C@@H]1O
3.1	AttenGpKa training set	1	0	O=C(O)[C@H]1O[C@@H](Oc2cccc3ncccc23)[C@H](O)[C@@H](O)[C@@H]1[OH2+],O=C(O)[C@H]1O[C@@H](Oc2cccc3[nH+]cccc23)[C@H](O)[C@@H](O)[C@@H]1O,OC(=[OH+])[C@H]1O[C@@H](Oc2cccc3ncccc23)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2cccc3ncccc23)[C@H](O)[C@@H]([OH2+])[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2cccc3ncccc23)[C@H]([OH2+])[C@@H](O)[C@@H]1O	O=C(O)[C@H]1O[C@@H](Oc2cccc3ncccc23)[C@H](O)[C@@H](O)[C@@H]1O,O=C([O-])[C@H]1O[C@@H](Oc2cccc3[nH+]cccc23)[C@H](O)[C@@H](O)[C@@H]1O	mol29858	O=C(O)[C@H]1OC(Oc2cccc3ncccc23)[C@H](O)[C@@H](O)[C@@H]1O
3.95	AttenGpKa training set	0	-1	O=C([O-])[C@H]1O[C@H](Oc2c[nH+]c3ccccc3c2)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@H](Oc2cnc3ccccc3c2)[C@H](O)[C@@H](O)[C@@H]1O	O=C(O)[C@H]1O[C@H](Oc2cnc3ccccc3c2)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C(O)[C@H]1O[C@H](Oc2cnc3ccccc3c2)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@H](Oc2cnc3ccccc3c2)[C@H](O)[C@@H]([O-])[C@@H]1O,O=C(O)[C-]1O[C@H](Oc2cnc3ccccc3c2)[C@H](O)[C@@H](O)[C@@H]1O,O=C([O-])[C@H]1O[C@H](Oc2cnc3ccccc3c2)[C@H](O)[C@@H](O)[C@@H]1O	mol29859	O=C(O)[C@H]1OC(Oc2cnc3ccccc3c2)[C@H](O)[C@@H](O)[C@@H]1O
3.0	AttenGpKa training set	1	0	O=C(O)[C@H]1O[C@H](Oc2cnc3ccccc3c2)[C@H](O)[C@@H]([OH2+])[C@@H]1O,O=C(O)[C@H]1O[C@H](Oc2cnc3ccccc3c2)[C@H]([OH2+])[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@H](Oc2cnc3ccccc3c2)[C@H](O)[C@@H](O)[C@@H]1[OH2+],OC(=[OH+])[C@H]1O[C@H](Oc2cnc3ccccc3c2)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@H](Oc2c[nH+]c3ccccc3c2)[C@H](O)[C@@H](O)[C@@H]1O	O=C([O-])[C@H]1O[C@H](Oc2c[nH+]c3ccccc3c2)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@H](Oc2cnc3ccccc3c2)[C@H](O)[C@@H](O)[C@@H]1O	mol29859	O=C(O)[C@H]1OC(Oc2cnc3ccccc3c2)[C@H](O)[C@@H](O)[C@@H]1O
5.0	AttenGpKa training set	0	-1	O=C(O)[C@H]1O[C@H](Oc2ccc3ncccc3c2)[C@H](O)[C@@H](O)[C@@H]1O,O=C([O-])[C@H]1O[C@H](Oc2ccc3[nH+]cccc3c2)[C@H](O)[C@@H](O)[C@@H]1O	O=C([O-])[C@H]1O[C@H](Oc2ccc3ncccc3c2)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@H](Oc2ccc3ncccc3c2)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C(O)[C-]1O[C@H](Oc2ccc3ncccc3c2)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@H](Oc2ccc3ncccc3c2)[C@H](O)[C@@H]([O-])[C@@H]1O,O=C(O)[C@H]1O[C@H](Oc2ccc3ncccc3c2)[C@H](O)[C@@H](O)[C@@H]1[O-]	mol29860	O=C(O)[C@H]1OC(Oc2ccc3ncccc3c2)[C@H](O)[C@@H](O)[C@@H]1O
3.0	AttenGpKa training set	1	0	O=C(O)[C@H]1O[C@H](Oc2ccc3ncccc3c2)[C@H]([OH2+])[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@H](Oc2ccc3ncccc3c2)[C@H](O)[C@@H](O)[C@@H]1[OH2+],OC(=[OH+])[C@H]1O[C@H](Oc2ccc3ncccc3c2)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@H](Oc2ccc3[nH+]cccc3c2)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@H](Oc2ccc3ncccc3c2)[C@H](O)[C@@H]([OH2+])[C@@H]1O	O=C(O)[C@H]1O[C@H](Oc2ccc3ncccc3c2)[C@H](O)[C@@H](O)[C@@H]1O,O=C([O-])[C@H]1O[C@H](Oc2ccc3[nH+]cccc3c2)[C@H](O)[C@@H](O)[C@@H]1O	mol29860	O=C(O)[C@H]1OC(Oc2ccc3ncccc3c2)[C@H](O)[C@@H](O)[C@@H]1O
5.4	AttenGpKa training set	0	-1	O=C(O)[C@H]1O[C@@H](Oc2ccc3cccnc3c2)[C@H](O)[C@@H](O)[C@@H]1O,O=C([O-])[C@H]1O[C@@H](Oc2ccc3ccc[nH+]c3c2)[C@H](O)[C@@H](O)[C@@H]1O	O=C(O)[C@H]1O[C@@H](Oc2ccc3cccnc3c2)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C([O-])[C@H]1O[C@@H](Oc2ccc3cccnc3c2)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C-]1O[C@@H](Oc2ccc3cccnc3c2)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccc3cccnc3c2)[C@H](O)[C@@H]([O-])[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccc3cccnc3c2)[C@H]([O-])[C@@H](O)[C@@H]1O	mol29861	O=C(O)[C@H]1OC(Oc2ccc3cccnc3c2)[C@H](O)[C@@H](O)[C@@H]1O
3.0	AttenGpKa training set	1	0	O=C(O)[C@H]1O[C@@H](Oc2ccc3cccnc3c2)[C@H](O)[C@@H]([OH2+])[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccc3ccc[nH+]c3c2)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccc3cccnc3c2)[C@H]([OH2+])[C@@H](O)[C@@H]1O,OC(=[OH+])[C@H]1O[C@@H](Oc2ccc3cccnc3c2)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccc3cccnc3c2)[C@H](O)[C@@H](O)[C@@H]1[OH2+]	O=C(O)[C@H]1O[C@@H](Oc2ccc3cccnc3c2)[C@H](O)[C@@H](O)[C@@H]1O,O=C([O-])[C@H]1O[C@@H](Oc2ccc3ccc[nH+]c3c2)[C@H](O)[C@@H](O)[C@@H]1O	mol29861	O=C(O)[C@H]1OC(Oc2ccc3cccnc3c2)[C@H](O)[C@@H](O)[C@@H]1O
8.5	AttenGpKa training set	1	0	C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CC[NH+]2CCc1ccccc1	C[C@H]1[C@H]2Cc3ccc([O-])cc3[C@]1(C)CC[NH+]2CCc1ccccc1,C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCc1ccccc1	mol29862	C[C@H]1C2Cc3ccc(O)cc3[C@]1(C)CCN2CCc1ccccc1
1.6	AttenGpKa training set	0	-1	Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O	Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])O)O2)c(=O)[nH]c1=O,Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[n-]c1=O,Cc1cn([C@H]2C[C@H]([O-])[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O	mol29863	Cc1cn(C2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
6.5	AttenGpKa training set	-1	-2	Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])O)O2)c(=O)[nH]c1=O,Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[n-]c1=O,Cc1cn([C@H]2C[C@H]([O-])[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O	Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])O)O2)c(=O)[n-]c1=O,Cc1cn([C@H]2C[C@H]([O-])[C@@H](COP(=O)([O-])O)O2)c(=O)[nH]c1=O,Cc1cn([C@H]2C[C@H]([O-])[C@@H](COP(=O)(O)O)O2)c(=O)[n-]c1=O,Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]c1=O	mol29864	Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
10.0	AttenGpKa training set	-2	-3	Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])O)O2)c(=O)[n-]c1=O,Cc1cn([C@H]2C[C@H]([O-])[C@@H](COP(=O)([O-])O)O2)c(=O)[nH]c1=O,Cc1cn([C@H]2C[C@H]([O-])[C@@H](COP(=O)(O)O)O2)c(=O)[n-]c1=O,Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]c1=O	Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[n-]c1=O,Cc1cn([C@H]2C[C@H]([O-])[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]c1=O,Cc1cn([C@H]2C[C@H]([O-])[C@@H](COP(=O)([O-])O)O2)c(=O)[n-]c1=O	mol29864	Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
6.35	AttenGpKa training set	4	3	N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H]([OH2+])[C@H]2[NH3+])[C@H]([OH2+])[C@H]1O,N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]2N)O[C@H](C[NH3+])[C@@H]([OH2+])[C@@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H]([NH3+])[C@@H](O)[C@@H]1O,N[C@H]1[C@@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H]([NH3+])C[C@@H]2[NH3+])O[C@H](C[NH3+])[C@@H](O)[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H]([NH3+])C[C@@H]2[NH3+])[C@H](N)[C@@H](O)[C@@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H]([NH3+])C[C@@H]2[NH3+])[C@H](N)[C@@H]([OH2+])[C@@H]1O,N[C@H]1[C@@H](O[C@H]2[C@H]([OH2+])[C@@H]([OH2+])[C@H](N)C[C@@H]2N)O[C@H](C[NH3+])[C@@H](O)[C@@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H]([NH3+])C[C@@H]2N)[C@H](N)[C@@H]([OH2+])[C@@H]1[OH2+],N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H]([OH2+])[C@H]([OH2+])[C@H]2[NH3+])[C@H](O)[C@H]1O,N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H](N)C[C@@H]2[NH3+])O[C@H](C[NH3+])[C@@H]([OH2+])[C@@H]1O,N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H]([OH2+])[C@H]1[OH2+],N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H]([OH2+])[C@H]2[NH3+])[C@H](O)[C@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H]([OH2+])[C@H](N)C[C@@H]2N)[C@H](N)[C@@H]([OH2+])[C@@H]1[OH2+],N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H]([OH2+])[C@H](O)[C@H]2[NH3+])[C@H](O)[C@H]1[OH2+],N[C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H]([OH2+])[C@@H]1O[C@H]1O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]1[NH3+],N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O)[C@H]1[OH2+],N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H]([OH2+])[C@H](O)[C@H]2[NH3+])[C@H]([OH2+])[C@H]1O,N[C@H]1[C@@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H](N)C[C@@H]2[NH3+])O[C@H](C[NH3+])[C@@H](O)[C@@H]1[OH2+],N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H]([NH3+])C[C@@H]2N)O[C@H](C[NH3+])[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H](N)C[C@@H]2[NH3+])[C@H](N)[C@@H]([OH2+])[C@@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H](N)C[C@@H]2[NH3+])[C@H]([NH3+])[C@@H](O)[C@@H]1[OH2+],N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H]([NH3+])C[C@@H]2N)O[C@H](C[NH3+])[C@@H](O)[C@@H]1[OH2+],N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H]([OH2+])[C@H](O)[C@H]2[NH3+])[C@H](O)[C@H]1O,N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]2[NH3+])O[C@H](C[NH3+])[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]2N)[C@H]([NH3+])[C@@H]([OH2+])[C@@H]1[OH2+],N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H]([OH2+])[C@H]1O,N[C@H]1[C@@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H]([NH3+])C[C@@H]2N)O[C@H](C[NH3+])[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H]([NH3+])C[C@@H]2N)[C@H]([NH3+])[C@@H]([OH2+])[C@@H]1O,N[C@H]1[C@@H](O[C@H]2[C@H]([OH2+])[C@@H]([OH2+])[C@H](N)C[C@@H]2N)O[C@H](C[NH3+])[C@@H]([OH2+])[C@@H]1O,N[C@H]1[C@@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H](N)C[C@@H]2[NH3+])O[C@H](C[NH3+])[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H](N)C[C@@H]2[NH3+])[C@H]([NH3+])[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H]([NH3+])C[C@@H]2N)[C@H](N)[C@@H]([OH2+])[C@@H]1[OH2+]	NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H](N)[C@@H](O)[C@@H]1O,N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H]([OH2+])[C@H]2[NH3+])[C@H](O)[C@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H]([NH3+])[C@@H](O)[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H]([OH2+])[C@H](N)C[C@@H]2N)[C@H]([NH3+])[C@@H](O)[C@@H]1O,N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H](N)C[C@@H]2N)O[C@H](C[NH3+])[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H]([OH2+])[C@H](N)C[C@@H]2[NH3+])[C@H](N)[C@@H](O)[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H](N)C[C@@H]2[NH3+])[C@H](N)[C@@H](O)[C@@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H](N)C[C@@H]2N)[C@H]([NH3+])[C@@H](O)[C@@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H]([NH3+])C[C@@H]2N)[C@H]([NH3+])[C@@H](O)[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H]([NH3+])C[C@@H]2N)[C@H](N)[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H](N)C[C@@H]2[NH3+])[C@H]([NH3+])[C@@H](O)[C@@H]1O,N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O)[C@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H](N)C[C@@H]2[NH3+])[C@H](N)[C@@H](O)[C@@H]1[OH2+],N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]2N)O[C@H](C[NH3+])[C@@H]([OH2+])[C@@H]1O,N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O)[C@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H]([OH2+])[C@H](N)C[C@@H]2N)[C@H](N)[C@@H]([OH2+])[C@@H]1O,N[C@H]1[C@@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H](N)C[C@@H]2N)O[C@H](C[NH3+])[C@@H](O)[C@@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H]([NH3+])C[C@@H]2N)[C@H]([NH3+])[C@@H](O)[C@@H]1O,N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H]([OH2+])[C@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H](N)[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H]([NH3+])C[C@@H]2[NH3+])[C@H](N)[C@@H](O)[C@@H]1O,N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H]([NH3+])C[C@@H]2N)O[C@H](C[NH3+])[C@@H](O)[C@@H]1O,N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H](N)C[C@@H]2[NH3+])O[C@H](C[NH3+])[C@@H](O)[C@@H]1O,N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H]([OH2+])[C@H](O)[C@H]2[NH3+])[C@H](O)[C@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H](N)C[C@@H]2[NH3+])[C@H](N)[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H](N)C[C@@H]2N)[C@H]([NH3+])[C@@H]([OH2+])[C@@H]1O,N[C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]1[NH3+],N[C@H]1[C@@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H]([NH3+])C[C@@H]2N)O[C@H](C[NH3+])[C@@H](O)[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H](N)[C@@H](O)[C@@H]1[OH2+],N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)O[C@H](C[NH3+])[C@@H]([OH2+])[C@@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H]([OH2+])[C@H]([NH3+])C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2[NH3+])[C@H](N)[C@@H]([OH2+])[C@@H]1[OH2+]	mol29865	NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O
7.23	AttenGpKa training set	4	3	N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H]([OH2+])[C@H]2[NH3+])[C@H]([OH2+])[C@H]1O,N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]2N)O[C@H](C[NH3+])[C@@H]([OH2+])[C@@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H]([NH3+])[C@@H](O)[C@@H]1O,N[C@H]1[C@@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H]([NH3+])C[C@@H]2[NH3+])O[C@H](C[NH3+])[C@@H](O)[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H]([NH3+])C[C@@H]2[NH3+])[C@H](N)[C@@H](O)[C@@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H]([NH3+])C[C@@H]2[NH3+])[C@H](N)[C@@H]([OH2+])[C@@H]1O,N[C@H]1[C@@H](O[C@H]2[C@H]([OH2+])[C@@H]([OH2+])[C@H](N)C[C@@H]2N)O[C@H](C[NH3+])[C@@H](O)[C@@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H]([NH3+])C[C@@H]2N)[C@H](N)[C@@H]([OH2+])[C@@H]1[OH2+],N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H]([OH2+])[C@H]([OH2+])[C@H]2[NH3+])[C@H](O)[C@H]1O,N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H](N)C[C@@H]2[NH3+])O[C@H](C[NH3+])[C@@H]([OH2+])[C@@H]1O,N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H]([OH2+])[C@H]1[OH2+],N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H]([OH2+])[C@H]2[NH3+])[C@H](O)[C@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H]([OH2+])[C@H](N)C[C@@H]2N)[C@H](N)[C@@H]([OH2+])[C@@H]1[OH2+],N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H]([OH2+])[C@H](O)[C@H]2[NH3+])[C@H](O)[C@H]1[OH2+],N[C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H]([OH2+])[C@@H]1O[C@H]1O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]1[NH3+],N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O)[C@H]1[OH2+],N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H]([OH2+])[C@H](O)[C@H]2[NH3+])[C@H]([OH2+])[C@H]1O,N[C@H]1[C@@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H](N)C[C@@H]2[NH3+])O[C@H](C[NH3+])[C@@H](O)[C@@H]1[OH2+],N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H]([NH3+])C[C@@H]2N)O[C@H](C[NH3+])[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H](N)C[C@@H]2[NH3+])[C@H](N)[C@@H]([OH2+])[C@@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H](N)C[C@@H]2[NH3+])[C@H]([NH3+])[C@@H](O)[C@@H]1[OH2+],N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H]([NH3+])C[C@@H]2N)O[C@H](C[NH3+])[C@@H](O)[C@@H]1[OH2+],N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H]([OH2+])[C@H](O)[C@H]2[NH3+])[C@H](O)[C@H]1O,N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]2[NH3+])O[C@H](C[NH3+])[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]2N)[C@H]([NH3+])[C@@H]([OH2+])[C@@H]1[OH2+],N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H]([OH2+])[C@H]1O,N[C@H]1[C@@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H]([NH3+])C[C@@H]2N)O[C@H](C[NH3+])[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H]([NH3+])C[C@@H]2N)[C@H]([NH3+])[C@@H]([OH2+])[C@@H]1O,N[C@H]1[C@@H](O[C@H]2[C@H]([OH2+])[C@@H]([OH2+])[C@H](N)C[C@@H]2N)O[C@H](C[NH3+])[C@@H]([OH2+])[C@@H]1O,N[C@H]1[C@@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H](N)C[C@@H]2[NH3+])O[C@H](C[NH3+])[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H](N)C[C@@H]2[NH3+])[C@H]([NH3+])[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H]([NH3+])C[C@@H]2N)[C@H](N)[C@@H]([OH2+])[C@@H]1[OH2+]	NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H](N)[C@@H](O)[C@@H]1O,N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H]([OH2+])[C@H]2[NH3+])[C@H](O)[C@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H]([NH3+])[C@@H](O)[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H]([OH2+])[C@H](N)C[C@@H]2N)[C@H]([NH3+])[C@@H](O)[C@@H]1O,N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H](N)C[C@@H]2N)O[C@H](C[NH3+])[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H]([OH2+])[C@H](N)C[C@@H]2[NH3+])[C@H](N)[C@@H](O)[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H](N)C[C@@H]2[NH3+])[C@H](N)[C@@H](O)[C@@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H](N)C[C@@H]2N)[C@H]([NH3+])[C@@H](O)[C@@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H]([NH3+])C[C@@H]2N)[C@H]([NH3+])[C@@H](O)[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H]([NH3+])C[C@@H]2N)[C@H](N)[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H](N)C[C@@H]2[NH3+])[C@H]([NH3+])[C@@H](O)[C@@H]1O,N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O)[C@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H](N)C[C@@H]2[NH3+])[C@H](N)[C@@H](O)[C@@H]1[OH2+],N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]2N)O[C@H](C[NH3+])[C@@H]([OH2+])[C@@H]1O,N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O)[C@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H]([OH2+])[C@H](N)C[C@@H]2N)[C@H](N)[C@@H]([OH2+])[C@@H]1O,N[C@H]1[C@@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H](N)C[C@@H]2N)O[C@H](C[NH3+])[C@@H](O)[C@@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H]([NH3+])C[C@@H]2N)[C@H]([NH3+])[C@@H](O)[C@@H]1O,N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H]([OH2+])[C@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H](N)[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H]([NH3+])C[C@@H]2[NH3+])[C@H](N)[C@@H](O)[C@@H]1O,N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H]([NH3+])C[C@@H]2N)O[C@H](C[NH3+])[C@@H](O)[C@@H]1O,N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H](N)C[C@@H]2[NH3+])O[C@H](C[NH3+])[C@@H](O)[C@@H]1O,N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H]([OH2+])[C@H](O)[C@H]2[NH3+])[C@H](O)[C@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H](N)C[C@@H]2[NH3+])[C@H](N)[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H](N)C[C@@H]2N)[C@H]([NH3+])[C@@H]([OH2+])[C@@H]1O,N[C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]1[NH3+],N[C@H]1[C@@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H]([NH3+])C[C@@H]2N)O[C@H](C[NH3+])[C@@H](O)[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H](N)[C@@H](O)[C@@H]1[OH2+],N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)O[C@H](C[NH3+])[C@@H]([OH2+])[C@@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H]([OH2+])[C@H]([NH3+])C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2[NH3+])[C@H](N)[C@@H]([OH2+])[C@@H]1[OH2+]	mol29865	NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O
7.73	AttenGpKa training set	3	2	NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H](N)[C@@H](O)[C@@H]1O,N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H]([OH2+])[C@H]2[NH3+])[C@H](O)[C@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H]([NH3+])[C@@H](O)[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H]([OH2+])[C@H](N)C[C@@H]2N)[C@H]([NH3+])[C@@H](O)[C@@H]1O,N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H](N)C[C@@H]2N)O[C@H](C[NH3+])[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H]([OH2+])[C@H](N)C[C@@H]2[NH3+])[C@H](N)[C@@H](O)[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H](N)C[C@@H]2[NH3+])[C@H](N)[C@@H](O)[C@@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H](N)C[C@@H]2N)[C@H]([NH3+])[C@@H](O)[C@@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H]([NH3+])C[C@@H]2N)[C@H]([NH3+])[C@@H](O)[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H]([NH3+])C[C@@H]2N)[C@H](N)[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H](N)C[C@@H]2[NH3+])[C@H]([NH3+])[C@@H](O)[C@@H]1O,N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O)[C@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H](N)C[C@@H]2[NH3+])[C@H](N)[C@@H](O)[C@@H]1[OH2+],N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]2N)O[C@H](C[NH3+])[C@@H]([OH2+])[C@@H]1O,N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O)[C@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H]([OH2+])[C@H](N)C[C@@H]2N)[C@H](N)[C@@H]([OH2+])[C@@H]1O,N[C@H]1[C@@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H](N)C[C@@H]2N)O[C@H](C[NH3+])[C@@H](O)[C@@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H]([NH3+])C[C@@H]2N)[C@H]([NH3+])[C@@H](O)[C@@H]1O,N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H]([OH2+])[C@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H](N)[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H]([NH3+])C[C@@H]2[NH3+])[C@H](N)[C@@H](O)[C@@H]1O,N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H]([NH3+])C[C@@H]2N)O[C@H](C[NH3+])[C@@H](O)[C@@H]1O,N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H](N)C[C@@H]2[NH3+])O[C@H](C[NH3+])[C@@H](O)[C@@H]1O,N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H]([OH2+])[C@H](O)[C@H]2[NH3+])[C@H](O)[C@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H](N)C[C@@H]2[NH3+])[C@H](N)[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H](N)C[C@@H]2N)[C@H]([NH3+])[C@@H]([OH2+])[C@@H]1O,N[C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]1[NH3+],N[C@H]1[C@@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H]([NH3+])C[C@@H]2N)O[C@H](C[NH3+])[C@@H](O)[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H](N)[C@@H](O)[C@@H]1[OH2+],N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)O[C@H](C[NH3+])[C@@H]([OH2+])[C@@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H]([OH2+])[C@H]([NH3+])C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2[NH3+])[C@H](N)[C@@H]([OH2+])[C@@H]1[OH2+]	NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]2N)[C@H]([NH3+])[C@@H](O)[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H]([NH3+])C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H](N)C[C@@H]2[NH3+])[C@H](N)[C@@H](O)[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H]([OH2+])[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2[NH3+])[C@H](N)[C@@H]([OH2+])[C@@H]1O,N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O)[C@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H]([OH2+])[C@@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H](N)[C@@H](O)[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H](N)C[C@@H]2N)[C@H](N)[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H]([NH3+])[C@@H](O)[C@@H]1[OH2+],N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2[NH3+])O[C@H](C[NH3+])[C@@H](O)[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H]([NH3+])C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O,N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)O[C@H](C[NH3+])[C@@H](O)[C@@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H](N)C[C@@H]2[NH3+])[C@H](N)[C@@H](O)[C@@H]1O,N[C@H]1[C@@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H](N)C[C@@H]2N)O[C@H](C[NH3+])[C@@H](O)[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H]([NH3+])[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2[NH3+])[C@H]([NH3+])[C@@H](O)[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]2N)[C@H](N)[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1[OH2+],N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)O[C@H](C[NH3+])[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H](N)C[C@@H]2N)[C@H]([NH3+])[C@@H](O)[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H](N)C[C@@H]2N)[C@H]([NH3+])[C@@H](O)[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2[NH3+])[C@H](N)[C@@H](O)[C@@H]1[OH2+],N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]2N)O[C@H](C[NH3+])[C@@H](O)[C@@H]1O,N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H](N)C[C@@H]2N)O[C@H](C[NH3+])[C@@H](O)[C@@H]1O	mol29865	NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O
8.62	AttenGpKa training set	2	1	NC[C@H]1C[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H](N)C[C@@H]2N)[C@H](N)[C@@H]([OH2+])[C@@H]1O,NC[C@H]1C[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2[NH3+])[C@H]([NH3+])[C@@H](O)[C@@H]1O,NC[C@H]1C[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1[OH2+],NC[C@H]1C[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H]([OH2+])[C@@H]1[OH2+],N[C@@H]1[C@@H](O)[C@H](O)[C@@H](C[NH3+])C[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]1N,NC[C@H]1C[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H](N)C[C@@H]2[NH3+])[C@H](N)[C@@H](O)[C@@H]1O,N[C@@H]1[C@@H](O)[C@H]([OH2+])[C@@H](C[NH3+])C[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](N)C[C@@H]1N,NC[C@H]1C[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2[NH3+])[C@H](N)[C@@H](O)[C@@H]1[OH2+],N[C@@H]1[C@@H](O)[C@H](O)[C@@H](C[NH3+])C[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](N)C[C@@H]1[NH3+],NC[C@H]1C[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H]([OH2+])[C@@H]1O,NC[C@H]1C[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H](N)C[C@@H]2[NH3+])[C@H](N)[C@@H](O)[C@@H]1O,NC[C@H]1C[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H](N)[C@@H](O)[C@@H]1O,NC[C@H]1C[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H]([NH3+])C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O,N[C@@H]1[C@@H]([OH2+])[C@H](O)[C@@H](C[NH3+])C[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](N)C[C@@H]1N,NC[C@H]1C[C@H](O[C@H]2[C@H]([OH2+])[C@@H]([OH2+])[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O,NC[C@H]1C[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]2N)[C@H]([NH3+])[C@@H](O)[C@@H]1O,NC[C@H]1C[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H]([NH3+])C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O,NC[C@H]1C[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1[OH2+],N[C@@H]1C[C@H](N)[C@@H](O[C@H]2C[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O)[C@H]1O,NC[C@H]1C[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H]([NH3+])[C@@H]([OH2+])[C@@H]1O,N[C@@H]1[C@@H](O)[C@H](O)[C@@H](C[NH3+])C[C@@H]1O[C@H]1[C@H](O)[C@@H]([OH2+])[C@H](N)C[C@@H]1N,NC[C@H]1C[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]2N)[C@H](N)[C@@H]([OH2+])[C@@H]1O,NC[C@H]1C[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H](N)C[C@@H]2N)[C@H]([NH3+])[C@@H](O)[C@@H]1O,NC[C@H]1C[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1[OH2+],N[C@@H]1[C@@H](O)[C@H](O)[C@@H](C[NH3+])C[C@@H]1O[C@H]1[C@H]([OH2+])[C@@H](O)[C@H](N)C[C@@H]1N,NC[C@H]1C[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H](N)C[C@@H]2N)[C@H]([NH3+])[C@@H](O)[C@@H]1O,NC[C@H]1C[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H]([NH3+])[C@@H](O)[C@@H]1[OH2+],NC[C@H]1C[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2[NH3+])[C@H](N)[C@@H]([OH2+])[C@@H]1O	NC[C@H]1C[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O,NC[C@H]1C[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2[NH3+])[C@H](N)[C@@H](O)[C@@H]1O,NC[C@H]1C[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H]([OH2+])[C@@H]1O,NC[C@H]1C[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O,N[C@@H]1[C@@H](O)[C@H](O)[C@@H](C[NH3+])C[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](N)C[C@@H]1N,NC[C@H]1C[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H]([NH3+])[C@@H](O)[C@@H]1O,NC[C@H]1C[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O,NC[C@H]1C[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1[OH2+]	mol29866	NC[C@H]1C[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O
4.22	AttenGpKa training set	0	-1	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)n1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]2O)c(=O)n1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]2O)c(=O)[nH+]1	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]2O)c(=O)n1	mol11156	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)n1
6.04	AttenGpKa training set	-1	-2	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]2O)c(=O)n1	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]2O)c(=O)n1	mol11156	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)n1
4.35	AttenGpKa training set	0	-1	[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])[O-])c(=O)[nH+]1	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])[O-])c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])[O-])c(=O)n1	mol11155	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)O)c(=O)n1
6.19	AttenGpKa training set	-1	-2	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])[O-])c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])[O-])c(=O)n1	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])[O-])c(=O)n1	mol11155	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)O)c(=O)n1
4.5	AttenGpKa training set	0	-1	Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1,[NH3+]c1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	[NH3+]c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	mol11157	Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
6.3	AttenGpKa training set	-1	-2	[NH3+]c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1	mol11157	Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
5.85	AttenGpKa training set	1	0	C[C@H]1Cc2cc3c(cc2C(Cc2ccc4c(c2)OCO4)=[NH+]1)OCO3	C[C@H]1Cc2cc3c(cc2C(Cc2ccc4c(c2)OCO4)=N1)OCO3	mol29867	CC1Cc2cc3c(cc2C(Cc2ccc4c(c2)OCO4)=N1)OCO3
1.02	AttenGpKa training set	0	-1	O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)O)c(=O)[nH]1	O=c1ccn([C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2OP(=O)(O)O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2OP(=O)(O)O)c(=O)[nH]1	mol29868	O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)O)c(=O)[nH]1
5.88	AttenGpKa training set	-1	-2	O=c1ccn([C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2OP(=O)(O)O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2OP(=O)(O)O)c(=O)[nH]1	O=c1ccn([C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2OP(=O)(O)O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2OP(=O)([O-])O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](C[O-])[C@@H]([O-])[C@H]2OP(=O)(O)O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2OP(=O)([O-])O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2OP(=O)(O)O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])[O-])c(=O)[nH]1	mol29868	O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)O)c(=O)[nH]1
9.43	AttenGpKa training set	-2	-3	O=c1ccn([C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2OP(=O)(O)O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2OP(=O)([O-])O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](C[O-])[C@@H]([O-])[C@H]2OP(=O)(O)O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2OP(=O)([O-])O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2OP(=O)(O)O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])[O-])c(=O)[nH]1	O=c1ccn([C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2OP(=O)([O-])[O-])c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2OP(=O)([O-])[O-])c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](C[O-])[C@@H]([O-])[C@H]2OP(=O)([O-])O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2OP(=O)([O-])O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](C[O-])[C@@H]([O-])[C@H]2OP(=O)(O)O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2OP(=O)([O-])O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])[O-])c(=O)[n-]1	mol29868	O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)O)c(=O)[nH]1
0.7	AttenGpKa training set	1	0	O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=[OH+])[nH]1,O=c1ccn([C@@H]2O[C@H](COP(O)(O)=[OH+])[C@@H](O)[C@H]2O)c(=O)[nH]1,O=c1[nH]c(=[OH+])ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H]([OH2+])[C@H]2O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2[OH2+])c(=O)[nH]1	O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1	mol29869	O=c1ccn(C2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
6.15	AttenGpKa training set	-1	-2	O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]2O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2[O-])c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[n-]1	O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2[O-])c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H]([O-])[C@H]2O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2[O-])c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	mol29869	O=c1ccn(C2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
9.45	AttenGpKa training set	-2	-3	O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2[O-])c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H]([O-])[C@H]2O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2[O-])c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2[O-])c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]2[O-])c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H]([O-])[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H]([O-])[C@H]2O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2[O-])c(=O)[n-]1	mol29869	O=c1ccn(C2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
3.21	AttenGpKa training set	1	0	[OH+]=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC1CC1,O=C1C[NH+]=C(c2ccccc2)c2cc(Cl)ccc2N1CC1CC1	O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC1CC1	mol29870	O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC1CC1
5.49	AttenGpKa training set	0	-1	CN(Cc1cnc2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)O)cc1,CN(Cc1cnc2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)[O-])cc1,CN(Cc1cnc2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)[O-])cc1,C[NH+](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)nc(N)c2n1)c1ccc(C(=O)[O-])cc1	CN(Cc1cnc2nc([NH-])nc(N)c2n1)c1ccc(C(=O)O)cc1,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc([NH-])c2n1)c1ccc(C(=O)O)cc1	mol29871	CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)O)cc1
4.42	AttenGpKa training set	1	0	CN(Cc1cnc2nc([NH3+])nc(N)c2[nH+]1)c1ccc(C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c(N)[nH+]c(N)c2n1)c1ccc(C(=O)[O-])cc1,C[NH+](Cc1c[nH+]c2nc(N)nc(N)c2n1)c1ccc(C(=O)[O-])cc1,C[NH+](Cc1cnc2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)O)cc1,CN(Cc1cnc2nc(N)[nH+]c(N)c2[nH+]1)c1ccc(C(=O)[O-])cc1,CN(Cc1cnc2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)O)cc1,CN(Cc1cnc2nc([NH3+])nc([NH3+])c2n1)c1ccc(C(=O)[O-])cc1,C[NH+](Cc1cnc2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c(N)nc([NH3+])c2n1)c1ccc(C(=O)[O-])cc1,CN(Cc1cnc2nc(N)[nH+]c([NH3+])c2n1)c1ccc(C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c(N)nc(N)c2[nH+]1)c1ccc(C(=O)[O-])cc1,C[NH+](Cc1cnc2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)[O-])cc1,C[NH+](Cc1cnc2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)[O-])cc1,C[NH+](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)O)cc1,CN(Cc1cnc2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)O)cc1,CN(Cc1c[nH+]c2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)nc(N)c2n1)c1ccc(C(=O)O)cc1,CN(Cc1c[nH+]c2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)[O-])cc1,CN(Cc1c[nH+]c2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)O)cc1,CN(Cc1cnc2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)O)cc1,CN(Cc1c[nH+]c2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)[O-])cc1,C[NH+](Cc1cnc2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)[O-])cc1,CN(Cc1cnc2nc([NH3+])[nH+]c(N)c2n1)c1ccc(C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc([NH3+])c2[nH+]1)c1ccc(C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c([NH3+])nc(N)c2n1)c1ccc(C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(O)=[OH+])cc1	CN(Cc1cnc2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)O)cc1,CN(Cc1cnc2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)[O-])cc1,CN(Cc1cnc2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)[O-])cc1,C[NH+](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)nc(N)c2n1)c1ccc(C(=O)[O-])cc1	mol29871	CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)O)cc1
8.79	AttenGpKa training set	0	-1	CC1(C)S[C@@H]2[C@H](/N=C/N3CCCCCC3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](/[NH+]=C/N3CCCCCC3)C(=O)N2[C@H]1C(=O)[O-]	CC1(C)S[C@@H]2[C@H](/N=C/N3CCCCCC3)C(=O)N2[C@H]1C(=O)[O-]	mol29872	CC1(C)S[C@@H]2[C@H](/N=C/N3CCCCCC3)C(=O)N2[C@H]1C(=O)O
2.65	AttenGpKa training set	1	0	CC1(C)S[C@@H]2[C@H](/N=C/N3CCCCCC3)C(=O)N2[C@H]1C(O)=[OH+],CC1(C)S[C@@H]2[C@H](/[NH+]=C/N3CCCCCC3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](/N=C/N3CCCCCC3)C(=[OH+])N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H](/N=C/N3CCCCCC3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](/[NH+]=C/N3CCCCCC3)C(=O)N2[C@H]1C(=O)[O-]	mol29872	CC1(C)S[C@@H]2[C@H](/N=C/N3CCCCCC3)C(=O)N2[C@H]1C(=O)O
6.8	AttenGpKa training set	1	0	C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2[NH+](C)C1	C[C@@H](CO)NC(=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
7.133333333	AttenGpKa training set	1	0	C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@@H]2[NH+](C)C1,C[C@@H](CO)NC(=[OH+])[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1,C[C@@H](C[OH2+])NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1	C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1	mol29873	CC(CO)NC(=O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1
9.3	AttenGpKa training set	1	0	CC(=O)c1ccc2c(c1)[NH+](CCCN(C)C)c1ccccc1S2,CC(=O)c1ccc2c(c1)N(CCC[NH+](C)C)c1ccccc1S2,CC(=[OH+])c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2	CC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2	mol29874	CC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2
3.11	AttenGpKa training set	0	-1	C[C@@H](Oc1ccc(Oc2ccc(C(F)(F)F)c[nH+]2)cc1)C(=O)[O-],C[C@@H](Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)C(=O)O	C[C@@H](Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)C(=O)[O-]	mol21779	CC(Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)C(=O)O
6.6	AttenGpKa training set	1	0	CN1CCN(C2=[NH+]c3ccccc3Oc3ccc(Cl)cc32)CC1,C[NH+]1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1	CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1	mol420	CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1
8.19	AttenGpKa training set	1	0	CC(=[OH+])O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@@H]1O5,CC(=O)O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[NH+]3C)[C@@H]1O5	CC(=O)O[C@H]1C=C[C@H]2[C@H]3Cc4ccc([O-])c5c4[C@@]2(CC[NH+]3C)[C@@H]1O5,CC(=O)O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@@H]1O5	mol29875	CC(=O)OC1C=CC2[C@H]3Cc4ccc(O)c5c4C2(CCN3C)C1O5
9.55	AttenGpKa training set	0	-1	CC(=O)O[C@H]1C=C[C@H]2[C@H]3Cc4ccc([O-])c5c4[C@@]2(CC[NH+]3C)[C@@H]1O5,CC(=O)O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@@H]1O5	CC(=O)O[C@H]1C=C[C@H]2[C@H]3Cc4ccc([O-])c5c4[C@@]2(CCN3C)[C@@H]1O5	mol29875	CC(=O)OC1C=CC2[C@H]3Cc4ccc(O)c5c4C2(CCN3C)C1O5
8.015	AttenGpKa training set	1	0	C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3([OH2+])[C@H]1C5,C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=[OH+])CC[C@@]3(O)[C@H]1C5,C=CC[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5	C=CC[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5,C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5	mol29876	C=CCN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3(O)[C@H]1C5
9.235	AttenGpKa training set	0	-1	C=CC[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5,C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5	C=CCN1CC[C@]23c4c5ccc([O-])c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5,C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)[CH-]C[C@@]3(O)[C@H]1C5,C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3([O-])[C@H]1C5,C=CCN1CC[C@]23c4c5ccc(O)c4O[C-]2C(=O)CC[C@@]3(O)[C@H]1C5	mol29876	C=CCN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3(O)[C@H]1C5
4.58	AttenGpKa training set	0	-1	CCC/C(=N\OCC)C1=C(O)C[C@H](C[C@H](C)SCC)CC1=O,CCC/C(=[NH+]\OCC)C1=C([O-])C[C@H](C[C@H](C)SCC)CC1=O	CCC/C(=N\OCC)C1=C(O)C[C@H](C[C@H](C)SCC)[CH-]C1=O,CCC/C(=N\OCC)C1=C(O)[CH-][C@H](C[C@H](C)SCC)CC1=O,CCC/C(=N\OCC)C1=C([O-])C[C@H](C[C@H](C)SCC)CC1=O	mol29877	CCC/C(=N\OCC)C1=C(O)CC(CC(C)SCC)CC1=O
7.4	AttenGpKa training set	1	0	C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3[C@H](CN4)C[C@H]2[NH+](C)C1,C[C@@H](C[OH2+])NC(=O)[C@@H]1C=C2c3cccc4c3[C@H](CN4)C[C@H]2N(C)C1,C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3[C@H](C[NH2+]4)C[C@H]2N(C)C1,C[C@@H](CO)NC(=[OH+])[C@@H]1C=C2c3cccc4c3[C@H](CN4)C[C@H]2N(C)C1	C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3[C@H](CN4)C[C@H]2N(C)C1	mol29878	C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3C(CN4)C[C@H]2N(C)C1
7.36	AttenGpKa training set	1	0	C[C@@H](CCc1ccccc1)[NH2+]C[C@@H](O)c1ccc(O)c(C(N)=O)c1	C[C@@H](CCc1ccccc1)NC[C@@H](O)c1ccc(O)c(C(N)=O)c1,C[C@@H](CCc1ccccc1)[NH2+]C[C@@H](O)c1ccc([O-])c(C(N)=O)c1	mol153	CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1
9.6	AttenGpKa training set	0	-1	C[C@@H](CCc1ccccc1)NC[C@@H](O)c1ccc(O)c(C(N)=O)c1,C[C@@H](CCc1ccccc1)[NH2+]C[C@@H](O)c1ccc([O-])c(C(N)=O)c1	C[C@@H](CCc1ccccc1)NC[C@@H](O)c1ccc([O-])c(C(N)=O)c1	mol153	CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1
4.64	AttenGpKa training set	0	-1	CCO/N=C(\CC)C1=C(O)C[C@H](c2c(C)cc(C)cc2C)CC1=O,CCO/[NH+]=C(\CC)C1=C([O-])C[C@H](c2c(C)cc(C)cc2C)CC1=O	CCO/N=C(\CC)C1=C(O)[CH-][C@H](c2c(C)cc(C)cc2C)CC1=O,CCO/N=C(\CC)C1=C([O-])C[C@H](c2c(C)cc(C)cc2C)CC1=O,CCO/N=C(\CC)C1=C(O)C[C@H](c2c(C)cc(C)cc2C)[CH-]C1=O	mol29880	CCO/N=C(\CC)C1=C(O)CC(c2c(C)cc(C)cc2C)CC1=O
3.76	AttenGpKa training set	0	-1	NS(=O)(=O)c1cc(C(=O)[O-])c([NH2+]Cc2ccco2)cc1Cl,NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl,[NH3+]S(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl	NS(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl,[NH-]S(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl	mol28	NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl
10.32	AttenGpKa training set	-1	-2	NS(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl,[NH-]S(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl	[NH-]S(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl	mol28	NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl
10.32	AttenGpKa training set	-1	-2	NC(N)=Nc1nc2c(ncn2CCOCP(=O)([O-])[O-])c(N)[nH+]1,NC(N)=[NH+]c1nc(N)c2ncn(CCOCP(=O)([O-])[O-])c2n1,NC(N)=Nc1nc(N)c2ncn(CCOCP(=O)([O-])[O-])c2[nH+]1,NC(N)=Nc1nc(N)c2ncn(CCOCP(=O)([O-])O)c2n1,[NH-]C(N)=Nc1nc(N)c2ncn(CCOCP(=O)(O)O)c2n1,NC(N)=Nc1nc(N)c2[nH+]cn(CCOCP(=O)([O-])[O-])c2n1,[NH-]c1nc(N=C(N)N)nc2c1ncn2CCOCP(=O)(O)O,NC(N)=Nc1nc([NH3+])c2ncn(CCOCP(=O)([O-])[O-])c2n1,NC(N)=Nc1nc(N)c2ncn(CCO[CH-]P(=O)(O)O)c2n1	NC(N)=Nc1nc(N)c2ncn(CCO[CH-]P(=O)([O-])O)c2n1,[NH-]C(N)=Nc1nc([NH-])c2ncn(CCOCP(=O)(O)O)c2n1,[NH-]C([NH-])=Nc1nc(N)c2ncn(CCOCP(=O)(O)O)c2n1,[NH-]C(N)=Nc1nc(N)c2ncn(CCOCP(=O)([O-])O)c2n1,[NH-]C(N)=Nc1nc(N)c2ncn(CCO[CH-]P(=O)(O)O)c2n1,NC(N)=Nc1nc(N)c2ncn(CCOCP(=O)([O-])[O-])c2n1,[NH-]c1nc(N=C(N)N)nc2c1ncn2CCOCP(=O)([O-])O,[NH-]c1nc(N=C(N)N)nc2c1ncn2CCO[CH-]P(=O)(O)O	mol29881	NC(N)=Nc1nc(N)c2ncn(CCOCP(=O)(O)O)c2n1
6.77	AttenGpKa training set	0	-1	NC(N)=Nc1nc2c(ncn2CCOCP(=O)([O-])[O-])c([NH3+])[nH+]1,NC(N)=[NH+]c1nc([NH3+])c2ncn(CCOCP(=O)([O-])[O-])c2n1,NC(N)=Nc1nc2c(ncn2CCOCP(=O)([O-])O)c(N)[nH+]1,NC(N)=Nc1nc2c([nH+]cn2CCOCP(=O)([O-])[O-])c(N)[nH+]1,NC(N)=Nc1nc([NH3+])c2[nH+]cn(CCOCP(=O)([O-])[O-])c2n1,NC(N)=Nc1nc(N)c2ncn(CCOCP(=O)([O-])O)c2[nH+]1,NC(N)=[NH+]c1nc(N)c2ncn(CCOCP(=O)([O-])[O-])c2[nH+]1,NC(N)=Nc1nc([NH3+])c2ncn(CCOCP(=O)([O-])[O-])c2[nH+]1,NC(N)=[NH+]c1nc(N)c2ncn(CCOCP(=O)([O-])O)c2n1,NC(N)=[NH+]c1nc2c(ncn2CCOCP(=O)([O-])[O-])c(N)[nH+]1,NC(N)=Nc1nc(N)c2[nH+]cn(CCOCP(=O)([O-])[O-])c2[nH+]1,NC(N)=Nc1nc(N)c2ncn(CCOCP(=O)(O)O)c2n1,NC(N)=[NH+]c1nc(N)c2[nH+]cn(CCOCP(=O)([O-])[O-])c2n1,NC(N)=Nc1nc([NH3+])c2ncn(CCOCP(=O)([O-])O)c2n1,NC(N)=Nc1[nH+]c(N)c2ncn(CCOCP(=O)([O-])[O-])c2[nH+]1,NC(N)=Nc1nc(N)c2[nH+]cn(CCOCP(=O)([O-])O)c2n1	NC(N)=Nc1nc2c(ncn2CCOCP(=O)([O-])[O-])c(N)[nH+]1,NC(N)=[NH+]c1nc(N)c2ncn(CCOCP(=O)([O-])[O-])c2n1,NC(N)=Nc1nc(N)c2ncn(CCOCP(=O)([O-])[O-])c2[nH+]1,NC(N)=Nc1nc(N)c2ncn(CCOCP(=O)([O-])O)c2n1,[NH-]C(N)=Nc1nc(N)c2ncn(CCOCP(=O)(O)O)c2n1,NC(N)=Nc1nc(N)c2[nH+]cn(CCOCP(=O)([O-])[O-])c2n1,[NH-]c1nc(N=C(N)N)nc2c1ncn2CCOCP(=O)(O)O,NC(N)=Nc1nc([NH3+])c2ncn(CCOCP(=O)([O-])[O-])c2n1,NC(N)=Nc1nc(N)c2ncn(CCO[CH-]P(=O)(O)O)c2n1	mol29881	NC(N)=Nc1nc(N)c2ncn(CCOCP(=O)(O)O)c2n1
8.84	AttenGpKa training set	-1	-2	NC(N)=Nc1nc(N)nc2c1ncn2CCO[CH-]P(=O)(O)O,NC(N)=Nc1nc([NH3+])nc2c1ncn2CCOCP(=O)([O-])[O-],NC(N)=Nc1[nH+]c(N)nc2c1ncn2CCOCP(=O)([O-])[O-],NC(N)=Nc1nc(N)nc2c1[nH+]cn2CCOCP(=O)([O-])[O-],NC(N)=[NH+]c1nc(N)nc2c1ncn2CCOCP(=O)([O-])[O-],[NH-]C(N)=Nc1nc(N)nc2c1ncn2CCOCP(=O)(O)O,NC(N)=Nc1nc(N)nc2c1ncn2CCOCP(=O)([O-])O,[NH-]c1nc(N=C(N)N)c2ncn(CCOCP(=O)(O)O)c2n1,NC(N)=Nc1nc(N)[nH+]c2c1ncn2CCOCP(=O)([O-])[O-]	NC(N)=Nc1nc(N)nc2c1ncn2CCOCP(=O)([O-])[O-],[NH-]C(N)=Nc1nc(N)nc2c1ncn2CCO[CH-]P(=O)(O)O,NC(N)=Nc1nc(N)nc2c1ncn2CCO[CH-]P(=O)([O-])O,[NH-]c1nc(N=C(N)N)c2ncn(CCO[CH-]P(=O)(O)O)c2n1,[NH-]C(N)=Nc1nc([NH-])nc2c1ncn2CCOCP(=O)(O)O,[NH-]C([NH-])=Nc1nc(N)nc2c1ncn2CCOCP(=O)(O)O,[NH-]c1nc(N=C(N)N)c2ncn(CCOCP(=O)([O-])O)c2n1,[NH-]C(N)=Nc1nc(N)nc2c1ncn2CCOCP(=O)([O-])O	mol29882	NC(N)=Nc1nc(N)nc2c1ncn2CCOCP(=O)(O)O
6.77	AttenGpKa training set	0	-1	NC(N)=Nc1nc([NH3+])nc2c1ncn2CCOCP(=O)([O-])O,NC(N)=Nc1nc(N)nc2c1[nH+]cn2CCOCP(=O)([O-])O,NC(N)=Nc1[nH+]c(N)nc2c1ncn2CCOCP(=O)([O-])O,NC(N)=[NH+]c1nc([NH3+])nc2c1ncn2CCOCP(=O)([O-])[O-],NC(N)=Nc1nc([NH3+])[nH+]c2c1ncn2CCOCP(=O)([O-])[O-],NC(N)=[NH+]c1nc(N)nc2c1[nH+]cn2CCOCP(=O)([O-])[O-],NC(N)=[NH+]c1[nH+]c(N)nc2c1ncn2CCOCP(=O)([O-])[O-],NC(N)=Nc1[nH+]c([NH3+])nc2c1ncn2CCOCP(=O)([O-])[O-],NC(N)=Nc1nc(N)[nH+]c2c1[nH+]cn2CCOCP(=O)([O-])[O-],NC(N)=Nc1nc([NH3+])nc2c1[nH+]cn2CCOCP(=O)([O-])[O-],NC(N)=Nc1[nH+]c(N)[nH+]c2c1ncn2CCOCP(=O)([O-])[O-],NC(N)=[NH+]c1nc(N)nc2c1ncn2CCOCP(=O)([O-])O,NC(N)=Nc1nc(N)[nH+]c2c1ncn2CCOCP(=O)([O-])O,NC(N)=Nc1nc(N)nc2c1ncn2CCOCP(=O)(O)O,NC(N)=Nc1[nH+]c(N)nc2c1[nH+]cn2CCOCP(=O)([O-])[O-],NC(N)=[NH+]c1nc(N)[nH+]c2c1ncn2CCOCP(=O)([O-])[O-]	NC(N)=Nc1nc(N)nc2c1ncn2CCO[CH-]P(=O)(O)O,NC(N)=Nc1nc([NH3+])nc2c1ncn2CCOCP(=O)([O-])[O-],NC(N)=Nc1[nH+]c(N)nc2c1ncn2CCOCP(=O)([O-])[O-],NC(N)=Nc1nc(N)nc2c1[nH+]cn2CCOCP(=O)([O-])[O-],NC(N)=[NH+]c1nc(N)nc2c1ncn2CCOCP(=O)([O-])[O-],[NH-]C(N)=Nc1nc(N)nc2c1ncn2CCOCP(=O)(O)O,NC(N)=Nc1nc(N)nc2c1ncn2CCOCP(=O)([O-])O,[NH-]c1nc(N=C(N)N)c2ncn(CCOCP(=O)(O)O)c2n1,NC(N)=Nc1nc(N)[nH+]c2c1ncn2CCOCP(=O)([O-])[O-]	mol29882	NC(N)=Nc1nc(N)nc2c1ncn2CCOCP(=O)(O)O
4.7	AttenGpKa training set	2	1	CC[NH+](CC)CCNc1[nH+]c2c(O)c3cc(C)ccc3nc2s1,CCN(CC)CCNc1[nH+]c2c(O)c3cc(C)ccc3[nH+]c2s1,CC[NH+](CC)CC[NH2+]c1nc2c([O-])c3cc(C)ccc3[nH+]c2s1,CCN(CC)CC[NH2+]c1nc2c(O)c3cc(C)ccc3[nH+]c2s1,CC[NH+](CC)CC[NH2+]c1[nH+]c2c([O-])c3cc(C)ccc3nc2s1,CCN(CC)CC[NH2+]c1[nH+]c2c([O-])c3cc(C)ccc3[nH+]c2s1,CCN(CC)CC[NH2+]c1[nH+]c2c(O)c3cc(C)ccc3nc2s1,CC[NH+](CC)CC[NH2+]c1nc2c(O)c3cc(C)ccc3nc2s1,CC[NH+](CC)CCNc1nc2c(O)c3cc(C)ccc3[nH+]c2s1,CC[NH+](CC)CCNc1[nH+]c2c([O-])c3cc(C)ccc3[nH+]c2s1	CCN(CC)CC[NH2+]c1nc2c([O-])c3cc(C)ccc3[nH+]c2s1,CC[NH+](CC)CCNc1[nH+]c2c([O-])c3cc(C)ccc3nc2s1,CCN(CC)CCNc1nc2c(O)c3cc(C)ccc3[nH+]c2s1,CCN(CC)CCNc1[nH+]c2c([O-])c3cc(C)ccc3[nH+]c2s1,CCN(CC)CCNc1[nH+]c2c(O)c3cc(C)ccc3nc2s1,CC[NH+](CC)CCNc1nc2c(O)c3cc(C)ccc3nc2s1,CCN(CC)CC[NH2+]c1[nH+]c2c([O-])c3cc(C)ccc3nc2s1,CC[NH+](CC)CC[NH2+]c1nc2c([O-])c3cc(C)ccc3nc2s1,CCN(CC)CC[NH2+]c1nc2c(O)c3cc(C)ccc3nc2s1,CC[NH+](CC)CCNc1nc2c([O-])c3cc(C)ccc3[nH+]c2s1	mol17942	CCN(CC)CCNc1nc2c(O)c3cc(C)ccc3nc2s1
8.4	AttenGpKa training set	1	0	CCN(CC)CC[NH2+]c1nc2c([O-])c3cc(C)ccc3[nH+]c2s1,CC[NH+](CC)CCNc1[nH+]c2c([O-])c3cc(C)ccc3nc2s1,CCN(CC)CCNc1nc2c(O)c3cc(C)ccc3[nH+]c2s1,CCN(CC)CCNc1[nH+]c2c([O-])c3cc(C)ccc3[nH+]c2s1,CCN(CC)CCNc1[nH+]c2c(O)c3cc(C)ccc3nc2s1,CC[NH+](CC)CCNc1nc2c(O)c3cc(C)ccc3nc2s1,CCN(CC)CC[NH2+]c1[nH+]c2c([O-])c3cc(C)ccc3nc2s1,CC[NH+](CC)CC[NH2+]c1nc2c([O-])c3cc(C)ccc3nc2s1,CCN(CC)CC[NH2+]c1nc2c(O)c3cc(C)ccc3nc2s1,CC[NH+](CC)CCNc1nc2c([O-])c3cc(C)ccc3[nH+]c2s1	CCN(CC)CC[NH2+]c1nc2c([O-])c3cc(C)ccc3nc2s1,CCN(CC)CCNc1[nH+]c2c([O-])c3cc(C)ccc3nc2s1,CC[NH+](CC)CCNc1nc2c([O-])c3cc(C)ccc3nc2s1,CCN(CC)CCNc1nc2c([O-])c3cc(C)ccc3[nH+]c2s1,CCN(CC)CCNc1nc2c(O)c3cc(C)ccc3nc2s1	mol17942	CCN(CC)CCNc1nc2c(O)c3cc(C)ccc3nc2s1
10.5	AttenGpKa training set	0	-1	CCN(CC)CC[NH2+]c1nc2c([O-])c3cc(C)ccc3nc2s1,CCN(CC)CCNc1[nH+]c2c([O-])c3cc(C)ccc3nc2s1,CC[NH+](CC)CCNc1nc2c([O-])c3cc(C)ccc3nc2s1,CCN(CC)CCNc1nc2c([O-])c3cc(C)ccc3[nH+]c2s1,CCN(CC)CCNc1nc2c(O)c3cc(C)ccc3nc2s1	CCN(CC)CCNc1nc2c([O-])c3cc(C)ccc3nc2s1	mol17942	CCN(CC)CCNc1nc2c(O)c3cc(C)ccc3nc2s1
8.9	AttenGpKa training set	-1	-2	NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC[N-]S2(=O)=O,[NH-]S(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O	[NH-]S(=O)(=O)c1cc2c(cc1C(F)(F)F)NC[N-]S2(=O)=O	mol29883	NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O
10.7	AttenGpKa training set	-1	-2	NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC[N-]S2(=O)=O,[NH-]S(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O	[NH-]S(=O)(=O)c1cc2c(cc1C(F)(F)F)NC[N-]S2(=O)=O	mol29883	NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O
3.77	AttenGpKa training set	0	-1	COc1cc(/C=C/C(=O)[O-])cc(S(=O)(=O)[NH2+]CCO)c1OC,COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)NCCO)c1OC	COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)[N-]CCO)c1OC,COc1cc(/C=C/C(=O)[O-])cc(S(=O)(=O)NCCO)c1OC,COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)NCC[O-])c1OC	mol29885	COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)NCCO)c1OC
2.43	AttenGpKa training set	3	2	C[NH2+]/C(=C\[N+](=O)[O-])[NH2+]CCSCc1csc(CN(C)C)[nH+]1,CN/C(=C\[N+](=O)[O-])[NH2+]CCSCc1csc(C[NH+](C)C)[nH+]1,C[NH2+]/C(=C\[N+](=O)[O-])[NH2+]CCSCc1csc(C[NH+](C)C)n1,C[NH2+]/C(=C\[N+](=O)[O-])NCCSCc1csc(C[NH+](C)C)[nH+]1	C[NH2+]/C(=C\[N+](=O)[O-])NCCSCc1csc(C[NH+](C)C)n1,C[NH2+]/C(=C\[N+](=O)[O-])[NH2+]CCSCc1csc(CN(C)C)n1,C[NH2+]/C(=C\[N+](=O)[O-])NCCSCc1csc(CN(C)C)[nH+]1,CN/C(=C\[N+](=O)[O-])[NH2+]CCSCc1csc(C[NH+](C)C)n1,CN/C(=C\[N+](=O)[O-])NCCSCc1csc(C[NH+](C)C)[nH+]1,CN/C(=C\[N+](=O)[O-])[NH2+]CCSCc1csc(CN(C)C)[nH+]1	mol29886	CN/C(=C\[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1
6.91	AttenGpKa training set	1	0	C[NH2+]/C(=C\[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1,CN/C(=C\[N+](=O)[O-])NCCSCc1csc(C[NH+](C)C)n1,CN/C(=C\[N+](=O)[O-])[NH2+]CCSCc1csc(CN(C)C)n1,CN/C(=C\[N+](=O)[O-])NCCSCc1csc(CN(C)C)[nH+]1	CN/C(=C\[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1	mol29886	CN/C(=C\[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1
5.05	AttenGpKa training set	1	0	O=C(O)c1cn(C2CC2)c2cc(N3CC[NH2+]CC3)c(F)cc2c1=O,O=C(O)c1cn(C2CC2)c2cc([NH+]3CCNCC3)c(F)cc2c1=O,O=C([O-])c1cn(C2CC2)c2cc([NH+]3CC[NH2+]CC3)c(F)cc2c1=O	O=C([O-])c1cn(C2CC2)c2cc([NH+]3CCNCC3)c(F)cc2c1=O,O=C([O-])c1cn(C2CC2)c2cc(N3CC[NH2+]CC3)c(F)cc2c1=O,O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O	mol47	O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
6.42	AttenGpKa training set	1	0	O=C(O)c1cn(C2CC2)c2cc(N3CC[NH2+]CC3)c(F)cc2c1=O,O=C(O)c1cn(C2CC2)c2cc([NH+]3CCNCC3)c(F)cc2c1=O,O=C([O-])c1cn(C2CC2)c2cc([NH+]3CC[NH2+]CC3)c(F)cc2c1=O	O=C([O-])c1cn(C2CC2)c2cc([NH+]3CCNCC3)c(F)cc2c1=O,O=C([O-])c1cn(C2CC2)c2cc(N3CC[NH2+]CC3)c(F)cc2c1=O,O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O	mol47	O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
8.29	AttenGpKa training set	0	-1	O=C([O-])c1cn(C2CC2)c2cc([NH+]3CCNCC3)c(F)cc2c1=O,O=C([O-])c1cn(C2CC2)c2cc(N3CC[NH2+]CC3)c(F)cc2c1=O,O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O	O=C([O-])c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O	mol47	O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
6.95	AttenGpKa training set	2	1	CN[C@H]1[C@@H]([OH2+])[C@@H]([NH2+]C)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@H]12,CN[C@@H]1[C@H](O)[C@H]([NH2+]C)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1[OH2+],CN[C@H]1[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@@H]2[C@@H]([NH2+]C)[C@H]1[OH2+],CN[C@H]1[C@@H](O)[C@@H]([NH2+]C)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=[OH+])[C@]3(O)O[C@H]12,CN[C@@H]1[C@H]([OH2+])[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1[OH2+],CN[C@H]1[C@@H](O)[C@@H]([NH2+]C)[C@H]([OH2+])[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@H]12,CN[C@H]1[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=[OH+])[C@]3(O)O[C@@H]2[C@@H](NC)[C@H]1[OH2+],CN[C@@H]1[C@H](O)[C@H]([NH2+]C)[C@H]2O[C@@]3(O)C(=[OH+])C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O,CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=[OH+])C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1[OH2+],C[NH2+][C@@H]1[C@H](O)[C@H]([NH2+]C)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O	CN[C@H]1[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@@H]2[C@@H](NC)[C@H]1[OH2+],CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=[OH+])C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O,CN[C@H]1[C@@H](O)[C@@H]([NH2+]C)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@H]12,CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1[OH2+],CN[C@@H]1[C@H](O)[C@H]([NH2+]C)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O	mol29887	CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O
8.7	AttenGpKa training set	1	0	CN[C@H]1[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@@H]2[C@@H](NC)[C@H]1[OH2+],CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=[OH+])C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O,CN[C@H]1[C@@H](O)[C@@H]([NH2+]C)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@H]12,CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1[OH2+],CN[C@@H]1[C@H](O)[C@H]([NH2+]C)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O	CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O	mol29887	CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O
7.0	AttenGpKa training set	2	1	CN[C@H]1[C@@H]([OH2+])[C@@H]([NH2+]C)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@H]12,CN[C@@H]1[C@H](O)[C@H]([NH2+]C)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1[OH2+],CN[C@H]1[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@@H]2[C@@H]([NH2+]C)[C@H]1[OH2+],CN[C@H]1[C@@H](O)[C@@H]([NH2+]C)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=[OH+])[C@]3(O)O[C@H]12,CN[C@@H]1[C@H]([OH2+])[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1[OH2+],CN[C@H]1[C@@H](O)[C@@H]([NH2+]C)[C@H]([OH2+])[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@H]12,CN[C@H]1[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=[OH+])[C@]3(O)O[C@@H]2[C@@H](NC)[C@H]1[OH2+],CN[C@@H]1[C@H](O)[C@H]([NH2+]C)[C@H]2O[C@@]3(O)C(=[OH+])C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O,CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=[OH+])C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1[OH2+],C[NH2+][C@@H]1[C@H](O)[C@H]([NH2+]C)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O	CN[C@H]1[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@@H]2[C@@H](NC)[C@H]1[OH2+],CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=[OH+])C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O,CN[C@H]1[C@@H](O)[C@@H]([NH2+]C)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@H]12,CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1[OH2+],CN[C@@H]1[C@H](O)[C@H]([NH2+]C)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O	mol29887	CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O
8.75	AttenGpKa training set	1	0	CN[C@H]1[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@@H]2[C@@H](NC)[C@H]1[OH2+],CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=[OH+])C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O,CN[C@H]1[C@@H](O)[C@@H]([NH2+]C)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@H]12,CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1[OH2+],CN[C@@H]1[C@H](O)[C@H]([NH2+]C)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O	CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O	mol29887	CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O
3.7	AttenGpKa training set	0	-1	CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H]([O-])[C@H]1O,CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O[C@H]1O[C-](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O,CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O[C@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O,CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1[O-],CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O[C@H]1O[C@H](C(=O)O)[C@@H]([O-])[C@H](O)[C@H]1O	mol29888	CC1CCC(C(C)C)C(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C1
6.11	AttenGpKa training set	1	0	CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCN(C)CC3)cc21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CC[NH+](C)CC3)cc21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCN(C)CC3)cc21	mol705	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21
7.37	AttenGpKa training set	0	-1	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCN(C)CC3)cc21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C)CC3)cc21	mol705	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21
1.3	AttenGpKa training set	1	0	CN1C(=O)[C@@H](O)[NH+]=C(c2ccccc2Cl)c2cc(Cl)ccc21,CN1C(=[OH+])[C@@H](O)N=C(c2ccccc2Cl)c2cc(Cl)ccc21	CN1C(=O)[C@@H](O)N=C(c2ccccc2Cl)c2cc(Cl)ccc21	mol29889	CN1C(=O)C(O)N=C(c2ccccc2Cl)c2cc(Cl)ccc21
2.64	AttenGpKa training set	0	-1	CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)[O-]	mol1975	CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O
5.0	AttenGpKa training set	2	1	CCN(CC)CC[NH2+]c1[nH+]c2c([O-])c3cc(F)ccc3[nH+]c2s1,CC[NH+](CC)CC[NH2+]c1nc2c(O)c3cc(F)ccc3nc2s1,CCN(CC)CC[NH2+]c1nc2c(O)c3cc(F)ccc3[nH+]c2s1,CC[NH+](CC)CCNc1[nH+]c2c(O)c3cc(F)ccc3nc2s1,CC[NH+](CC)CCNc1nc2c(O)c3cc(F)ccc3[nH+]c2s1,CCN(CC)CCNc1[nH+]c2c(O)c3cc(F)ccc3[nH+]c2s1,CC[NH+](CC)CC[NH2+]c1[nH+]c2c([O-])c3cc(F)ccc3nc2s1,CC[NH+](CC)CCNc1[nH+]c2c([O-])c3cc(F)ccc3[nH+]c2s1,CCN(CC)CC[NH2+]c1[nH+]c2c(O)c3cc(F)ccc3nc2s1,CC[NH+](CC)CC[NH2+]c1nc2c([O-])c3cc(F)ccc3[nH+]c2s1	CCN(CC)CC[NH2+]c1[nH+]c2c([O-])c3cc(F)ccc3nc2s1,CCN(CC)CCNc1nc2c(O)c3cc(F)ccc3[nH+]c2s1,CCN(CC)CCNc1[nH+]c2c([O-])c3cc(F)ccc3[nH+]c2s1,CC[NH+](CC)CCNc1nc2c([O-])c3cc(F)ccc3[nH+]c2s1,CC[NH+](CC)CC[NH2+]c1nc2c([O-])c3cc(F)ccc3nc2s1,CC[NH+](CC)CCNc1nc2c(O)c3cc(F)ccc3nc2s1,CC[NH+](CC)CCNc1[nH+]c2c([O-])c3cc(F)ccc3nc2s1,CCN(CC)CC[NH2+]c1nc2c([O-])c3cc(F)ccc3[nH+]c2s1,CCN(CC)CC[NH2+]c1nc2c(O)c3cc(F)ccc3nc2s1,CCN(CC)CCNc1[nH+]c2c(O)c3cc(F)ccc3nc2s1	mol17943	CCN(CC)CCNc1nc2c(O)c3cc(F)ccc3nc2s1
8.3	AttenGpKa training set	1	0	CCN(CC)CC[NH2+]c1[nH+]c2c([O-])c3cc(F)ccc3nc2s1,CCN(CC)CCNc1nc2c(O)c3cc(F)ccc3[nH+]c2s1,CCN(CC)CCNc1[nH+]c2c([O-])c3cc(F)ccc3[nH+]c2s1,CC[NH+](CC)CCNc1nc2c([O-])c3cc(F)ccc3[nH+]c2s1,CC[NH+](CC)CC[NH2+]c1nc2c([O-])c3cc(F)ccc3nc2s1,CC[NH+](CC)CCNc1nc2c(O)c3cc(F)ccc3nc2s1,CC[NH+](CC)CCNc1[nH+]c2c([O-])c3cc(F)ccc3nc2s1,CCN(CC)CC[NH2+]c1nc2c([O-])c3cc(F)ccc3[nH+]c2s1,CCN(CC)CC[NH2+]c1nc2c(O)c3cc(F)ccc3nc2s1,CCN(CC)CCNc1[nH+]c2c(O)c3cc(F)ccc3nc2s1	CC[NH+](CC)CCNc1nc2c([O-])c3cc(F)ccc3nc2s1,CCN(CC)CCNc1nc2c(O)c3cc(F)ccc3nc2s1,CCN(CC)CCNc1nc2c([O-])c3cc(F)ccc3[nH+]c2s1,CCN(CC)CCNc1[nH+]c2c([O-])c3cc(F)ccc3nc2s1,CCN(CC)CC[NH2+]c1nc2c([O-])c3cc(F)ccc3nc2s1	mol17943	CCN(CC)CCNc1nc2c(O)c3cc(F)ccc3nc2s1
10.3	AttenGpKa training set	0	-1	CC[NH+](CC)CCNc1nc2c([O-])c3cc(F)ccc3nc2s1,CCN(CC)CCNc1nc2c(O)c3cc(F)ccc3nc2s1,CCN(CC)CCNc1nc2c([O-])c3cc(F)ccc3[nH+]c2s1,CCN(CC)CCNc1[nH+]c2c([O-])c3cc(F)ccc3nc2s1,CCN(CC)CC[NH2+]c1nc2c([O-])c3cc(F)ccc3nc2s1	CCN(CC)CCNc1nc2c([O-])c3cc(F)ccc3nc2s1	mol17943	CCN(CC)CCNc1nc2c(O)c3cc(F)ccc3nc2s1
5.78	AttenGpKa training set	1	0	CNn1cc(C(=O)O)c(=[OH+])c2cc(F)c(N3CCN(C)CC3)cc21,CNn1cc(C(O)=[OH+])c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,CNn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CC[NH+](C)CC3)cc21,C[NH2+]n1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCN(C)CC3)cc21,CNn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCN(C)CC3)cc21,C[NH2+]n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,C[NH2+]n1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21,CNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21	CNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,CNn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21,CNn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCN(C)CC3)cc21,C[NH2+]n1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C)CC3)cc21	mol29890	CNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21
7.12	AttenGpKa training set	0	-1	CNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,CNn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21,CNn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCN(C)CC3)cc21,C[NH2+]n1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C)CC3)cc21	C[N-]n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,CNn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C)CC3)cc21	mol29890	CNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21
8.0	AttenGpKa training set	1	0	O=C1C[C@@H]2OCC=C3C[NH+]4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46,[OH+]=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46	O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46	mol29891	O=C1CC2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46
3.93	AttenGpKa training set	0	-1	Cc1cc(NC(=O)C2=C([O-])c3ccccc3S(=O)(=O)N2C)[nH+]o1,Cc1cc(NC(=O)C2=C([O-])c3ccccc3S(=O)(=O)[NH+]2C)no1,Cc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)no1	Cc1cc([N-]C(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)no1,Cc1cc(NC(=O)C2=C([O-])c3ccccc3S(=O)(=O)N2C)no1	mol29892	Cc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)no1
10.4	AttenGpKa training set	0	-1	O=C(CN1CCCCC1)Nc1nc(-c2ccc(Cl)cc2)cs1	O=C(CN1CCCCC1)[N-]c1nc(-c2ccc(Cl)cc2)cs1	mol374	O=C(CN1CCCCC1)Nc1nc(-c2ccc(Cl)cc2)cs1
4.12	AttenGpKa training set	0	-1	CCO[P@@](=O)(O)O[C@H]1C[C@H](n2ccc(N)nc2=O)O[C@@H]1CO,CCO[P@@](=O)([O-])O[C@H]1C[C@H](n2ccc(N)[nH+]c2=O)O[C@@H]1CO,CCO[P@@](=O)([O-])O[C@H]1C[C@H](n2ccc([NH3+])nc2=O)O[C@@H]1CO	CCO[P@@](=O)(O)O[C@H]1C[C@H](n2ccc([NH-])nc2=O)O[C@@H]1CO,CCO[P@@](=O)([O-])O[C@H]1C[C@H](n2ccc(N)nc2=O)O[C@@H]1CO,CCO[P@@](=O)(O)O[C@H]1C[C@H](n2ccc(N)nc2=O)O[C@@H]1C[O-]	mol29893	CCOP(=O)(O)O[C@H]1C[C@H](n2ccc(N)nc2=O)O[C@@H]1CO
8.2	AttenGpKa training set	1	0	Cn1c(N/C=C/C=[OH+])nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c1=O,Cn1c(N/C=C/C=O)nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c1=[OH+],Cn1c(N/C=C/C=O)nc2c(ncn2[C@H]2C[C@H](O)[C@@H](C[OH2+])O2)c1=O,Cn1c(N/C=C/C=O)nc2c([nH+]cn2[C@H]2C[C@H](O)[C@@H](CO)O2)c1=O,Cn1c([NH2+]/C=C/C=O)nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c1=O,Cn1c(N/C=C/C=O)[nH+]c2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c1=O,Cn1c(N/C=C/C=O)nc2c(ncn2[C@H]2C[C@H]([OH2+])[C@@H](CO)O2)c1=O	Cn1c(N/C=C/C=O)nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c1=O	mol29894	Cn1c(N/C=C/C=O)nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c1=O
3.46	AttenGpKa training set	1	0	CC(C)=CCNc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,CC(C)=CCNc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,CC(C)=CCNc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,CC(C)=CC[NH2+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	CC(C)=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol12043	CC(C)=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
8.43	AttenGpKa training set	1	0	CCC(=O)[C@H](c1ccccc1)C1CC[NH+](CCc2ccccc2)CC1,CCC(=[OH+])[C@H](c1ccccc1)C1CCN(CCc2ccccc2)CC1	CCC(=O)[C@H](c1ccccc1)C1CCN(CCc2ccccc2)CC1	mol29895	CCC(=O)C(c1ccccc1)C1CCN(CCc2ccccc2)CC1
4.4	AttenGpKa training set	0	-1	O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O	O=c1oc2ccccc2c([O-])c1Cc1c(O)c2ccccc2oc1=O	mol29896	O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O
8.0	AttenGpKa training set	-1	-2	O=c1oc2ccccc2c([O-])c1Cc1c(O)c2ccccc2oc1=O	O=c1oc2ccccc2c([O-])c1Cc1c([O-])c2ccccc2oc1=O	mol29896	O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O
9.35	AttenGpKa training set	-1	-2	CCO[P@](=O)(O)O[C@H]1C[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1C[O-],CCO[P@](=O)(O)O[C@H]1C[C@H](n2ccc(=O)[n-]c2=O)O[C@@H]1CO,CCO[P@](=O)([O-])O[C@H]1C[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO	CCO[P@](=O)([O-])O[C@H]1C[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1C[O-],CCO[P@](=O)(O)O[C@H]1C[C@H](n2ccc(=O)[n-]c2=O)O[C@@H]1C[O-],CCO[P@](=O)([O-])O[C@H]1C[C@H](n2ccc(=O)[n-]c2=O)O[C@@H]1CO	mol29897	CCOP(=O)(O)O[C@H]1C[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO
8.98	AttenGpKa training set	-1	-2	NS(=O)(=O)c1cc([C@]2([O-])NC(=O)c3ccccc32)ccc1Cl,[NH-]S(=O)(=O)c1cc([C@]2(O)NC(=O)c3ccccc32)ccc1Cl,NS(=O)(=O)c1cc([C@]2(O)[N-]C(=O)c3ccccc32)ccc1Cl	[NH-]S(=O)(=O)c1cc([C@]2(O)[N-]C(=O)c3ccccc32)ccc1Cl,NS(=O)(=O)c1cc([C@]2([O-])[N-]C(=O)c3ccccc32)ccc1Cl,[NH-]S(=O)(=O)c1cc([C@]2([O-])NC(=O)c3ccccc32)ccc1Cl	mol29898	NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl
10.82	AttenGpKa training set	-2	-3	[NH-]S(=O)(=O)c1cc([C@]2(O)[N-]C(=O)c3ccccc32)ccc1Cl,NS(=O)(=O)c1cc([C@]2([O-])[N-]C(=O)c3ccccc32)ccc1Cl,[NH-]S(=O)(=O)c1cc([C@]2([O-])NC(=O)c3ccccc32)ccc1Cl	[NH-]S(=O)(=O)c1cc([C@]2([O-])[N-]C(=O)c3ccccc32)ccc1Cl	mol29898	NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl
5.68	AttenGpKa training set	1	0	COc1ccc2c3c1O[C@H]1[C@H](O)C=C[C@@H]4[C@@H](C2)[NH+](CCC#N)CC[C@@]341,COc1ccc2c3c1O[C@H]1[C@H](O)C=C[C@@H]4[C@@H](C2)N(CCC#[NH+])CC[C@@]341,COc1ccc2c3c1O[C@H]1[C@H]([OH2+])C=C[C@@H]4[C@@H](C2)N(CCC#N)CC[C@@]341	COc1ccc2c3c1O[C@H]1[C@H](O)C=C[C@@H]4[C@@H](C2)N(CCC#N)CC[C@@]341	mol29899	COc1ccc2c3c1OC1C(O)C=CC4[C@@H](C2)N(CCC#N)CCC314
7.87	AttenGpKa training set	1	0	CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2[NH+](C)C1,CCN(CC)C(=[OH+])N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1	CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1	mol29900	CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
8.34	AttenGpKa training set	1	0	Cn1c(=[OH+])cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#[NH+])c1=O,Cn1c(=O)cc(N2CCC[C@@H]([NH3+])C2)n(Cc2ccccc2C#N)c1=O,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=[OH+],Cn1c(=O)cc([NH+]2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O	Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O	mol29901	Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O
6.65	AttenGpKa training set	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
9.08	AttenGpKa training set	1	0	CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)C[NH+](C)C	CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C	mol17494	CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C
9.38	AttenGpKa training set	1	0	CC(C)[NH+](CC[C@](C(N)=O)(c1ccccc1)c1ccccn1)C(C)C,CC(C)N(CC[C@](C(N)=O)(c1ccccc1)c1cccc[nH+]1)C(C)C	CC(C)N(CC[C@](C(N)=O)(c1ccccc1)c1ccccn1)C(C)C	mol121	CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C
7.9	AttenGpKa training set	2	1	CCCC[C@H](CC)C[NH+]1C[NH+](C[C@@H](CC)CCCC)CC(C)(N)C1,CCCC[C@H](CC)CN1C[NH+](C[C@@H](CC)CCCC)CC(C)([NH3+])C1	CCCC[C@H](CC)CN1CN(C[C@@H](CC)CCCC)CC(C)([NH3+])C1,CCCC[C@H](CC)CN1C[NH+](C[C@@H](CC)CCCC)CC(C)(N)C1	mol29902	CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1
6.5	AttenGpKa training set	-2	-3	[NH-]c1c(C(=O)[O-])ncn1[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)([O-])O)[C@@H]([O-])[C@H]1O,Nc1c(C(=O)[O-])ncn1[C@H]1O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]1O,[NH-]c1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]1[O-],Nc1c(C(=O)[O-])ncn1[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1[O-],[NH3+]c1c(C(=O)[O-])ncn1[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1c(C(=O)[O-])ncn1[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1[O-],[NH-]c1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]1O,Nc1c(C(=O)[O-])[nH+]cn1[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH-]c1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1[O-]	Nc1c(C(=O)[O-])ncn1[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1[O-],Nc1c(C(=O)[O-])ncn1[C@H]1O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]1[O-],[NH-]c1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]1[O-],Nc1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)([O-])O)[C@@H]([O-])[C@H]1[O-],[NH-]c1c(C(=O)[O-])ncn1[C@H]1O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]1O,[NH-]c1c(C(=O)[O-])ncn1[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1[O-],Nc1c(C(=O)[O-])ncn1[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H]([O-])[C@H]1O,[NH-]c1c(C(=O)[O-])ncn1[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH-]c1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1[O-],[NH-]c1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1[O-],Nc1c(C(=O)[O-])ncn1[C@H]1O[C@H](COP(=O)([O-])O)[C@@H]([O-])[C@H]1O,[NH-]c1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)([O-])O)[C@@H]([O-])[C@H]1O	mol29903	Nc1c(C(=O)O)ncn1C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
5.76	AttenGpKa training set	-1	-2	Nc1c(C(=O)O)[nH+]cn1[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1c(C(=O)[O-])ncn1[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1c(C(=O)[O-])[nH+]cn1[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH-]c1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]1O,Nc1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1[O-],[NH3+]c1c(C(=O)[O-])[nH+]cn1[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1c(C(=O)[O-])ncn1[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O	[NH-]c1c(C(=O)[O-])ncn1[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)([O-])O)[C@@H]([O-])[C@H]1O,Nc1c(C(=O)[O-])ncn1[C@H]1O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]1O,[NH-]c1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]1[O-],Nc1c(C(=O)[O-])ncn1[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1[O-],[NH3+]c1c(C(=O)[O-])ncn1[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1c(C(=O)[O-])ncn1[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1[O-],[NH-]c1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]1O,Nc1c(C(=O)[O-])[nH+]cn1[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH-]c1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1[O-]	mol29903	Nc1c(C(=O)O)ncn1C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
3.15	AttenGpKa training set	0	-1	[NH3+]c1c(C(=O)[O-])ncn1[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1c(C(=O)O)[nH+]cn1[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1c(C(=O)O)[nH+]cn1[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1c(C(=O)[O-])[nH+]cn1[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1c(C(=O)[O-])[nH+]cn1[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O	Nc1c(C(=O)O)[nH+]cn1[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1c(C(=O)[O-])ncn1[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1c(C(=O)[O-])[nH+]cn1[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH-]c1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]1O,Nc1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1[O-],[NH3+]c1c(C(=O)[O-])[nH+]cn1[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1c(C(=O)[O-])ncn1[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O	mol29903	Nc1c(C(=O)O)ncn1C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
0.9	AttenGpKa training set	1	0	Nc1c(C(=O)O)ncn1[C@H]1O[C@H](COP(O)(O)=[OH+])[C@@H](O)[C@H]1O,[NH3+]c1c(C(=O)O)[nH+]cn1[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1c(C(=O)O)[nH+]cn1[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1c(C(=O)[O-])[nH+]cn1[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1[OH2+],Nc1c(C(O)=[OH+])ncn1[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)(O)O)[C@@H]([OH2+])[C@H]1O	[NH3+]c1c(C(=O)[O-])ncn1[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1c(C(=O)O)[nH+]cn1[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1c(C(=O)O)[nH+]cn1[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1c(C(=O)[O-])[nH+]cn1[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1c(C(=O)[O-])[nH+]cn1[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O	mol29903	Nc1c(C(=O)O)ncn1C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
6.56	AttenGpKa training set	0	-1	O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1	O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]3O)c(O)cc2o1,O=c1ccc2cc(O[C@@H]3O[C@H](C[O-])[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1,O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]([O-])[C@H]3O)c(O)cc2o1,O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3[O-])c(O)cc2o1,O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c([O-])cc2o1	mol29904	O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1
4.88	AttenGpKa training set	0	-1	CSc1ccc(/C=C2\C(C)=C(CC(=O)O)c3cc(F)ccc32)cc1	CSc1ccc(/C=C2\C(C)=C(CC(=O)[O-])c3cc(F)ccc32)cc1	mol29905	CSc1ccc(/C=C2\C(C)=C(CC(=O)O)c3cc(F)ccc32)cc1
6.6	AttenGpKa training set	1	0	CCC(=[OH+])c1ccc2c(c1)N(C[C@@H](C)N(C)C)c1ccccc1S2,CCC(=O)c1ccc2c(c1)[NH+](C[C@@H](C)N(C)C)c1ccccc1S2,CCC(=O)c1ccc2c(c1)N(C[C@@H](C)[NH+](C)C)c1ccccc1S2	CCC(=O)c1ccc2c(c1)N(C[C@@H](C)N(C)C)c1ccccc1S2	mol29906	CCC(=O)c1ccc2c(c1)N(CC(C)N(C)C)c1ccccc1S2
9.93	AttenGpKa training set	0	-1	O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5,O=C1CC[C@@]2(O)[C@H]3Cc4ccc([O-])c5c4[C@@]2(CC[NH+]3CC2CC2)[C@H]1O5	O=C1CC[C@@]2(O)[C@H]3Cc4ccc([O-])c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5	mol17485	O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
8.38	AttenGpKa training set	1	0	O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[NH+]3CC2CC2)[C@H]1O5	O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5,O=C1CC[C@@]2(O)[C@H]3Cc4ccc([O-])c5c4[C@@]2(CC[NH+]3CC2CC2)[C@H]1O5	mol17485	O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
9.43	AttenGpKa training set	1	0	CCC[NH2+]C[C@@H](O)COc1ccccc1C(=O)CCc1ccccc1	CCCNC[C@@H](O)COc1ccccc1C(=O)CCc1ccccc1	mol158	CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1
12.82	AttenGpKa training set	-2	-3	[O-][C@@H]1[C@@H](CO)O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1[O-],[O-]C[C@@]1(O[C@H]2O[C@H](CO)[C@@H](O)[C@H]([O-])[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,[O-]C[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H]([O-])[C@@H](O)[C@@H]1O,[O-]C[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2[O-])[C@H](O)[C@@H](O)[C@@H]1O,[O-]C[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H]([O-])[C@@H]1O,[O-]C[C@H]1O[C@@](CO)(O[C@H]2O[C@H](C[O-])[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,[O-][C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2[O-])O[C@@H]1CO,[O-][C@@H]1[C@@H](O)[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2[O-])O[C@H](CO)[C@H]1O,[O-]C[C@@]1(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1[O-],[O-][C@@H]1[C@@H](O)[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H]([O-])[C@@H]2O)O[C@H](CO)[C@H]1O,[O-][C@H]1[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H]([O-])[C@@H]1O,[O-]C[C@H]1O[C@@](C[O-])(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,[O-]C[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,[O-][C@@H]1[C@@H](CO)O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[O-])[C@H]1O,[O-]C[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1[O-],[O-][C@@H]1[C@@H]([O-])[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@H]1O,[O-][C@H]1[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2[O-])O[C@H](CO)[C@@H](O)[C@@H]1O,[O-]C[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]([O-])[C@@H]1O,[O-]C[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1[O-],[O-]C[C@H]1O[C@H](O[C@]2(C[O-])O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,[O-]C[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H]([O-])[C@H]2O)[C@@H](O)[C@@H]1O,[O-]C[C@@]1(O[C@H]2O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,[O-]C[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[O-])[C@@H](O)[C@@H]1O,[O-][C@H]1[C@H]([O-])[C@@H](CO)O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1O,[O-]C[C@@]1(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[O-])O[C@H](CO)[C@@H](O)[C@@H]1O,[O-]C[C@@]1(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H]([O-])[C@@H]1O,[O-]C[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H]([O-])[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,[O-][C@@H]1[C@@H](CO)O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]2O)[C@H]1O	[O-][C@@H]1[C@@H]([O-])[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@H]1[O-],[O-]C[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]2O)[C@@H]([O-])[C@@H]1O,[O-]C[C@H]1O[C@H](O[C@]2(C[O-])O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H]([O-])[C@@H](O)[C@@H]1O,[O-][C@@H]1[C@@H](O)[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H]([O-])[C@@H]2[O-])O[C@H](CO)[C@H]1O,[O-]C[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H]([O-])[C@@H]2O)[C@H](O)[C@@H]([O-])[C@@H]1O,[O-]C[C@@]1(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[O-])O[C@H](CO)[C@@H](O)[C@@H]1[O-],[O-]C[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2[O-])[C@H]([O-])[C@@H](O)[C@@H]1O,[O-]C[C@H]1O[C@@](C[O-])(O[C@H]2O[C@H](C[O-])[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,[O-]C[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H]([O-])[C@H]2O)[C@@H](O)[C@@H]1[O-],[O-]C[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H]([O-])[C@@H]2[O-])[C@H](O)[C@@H](O)[C@@H]1O,[O-]C[C@H]1O[C@@](C[O-])(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1[O-],[O-]C[C@H]1O[C@@](C[O-])(O[C@H]2O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,[O-][C@@H]1[C@@H](CO)O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[O-])[C@H]1[O-],[O-]C[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]2[O-])[C@@H](O)[C@@H]1O,[O-]C[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H]([O-])[C@@H]1[O-],[O-]C[C@@]1(O[C@H]2O[C@H](CO)[C@@H](O)[C@H]([O-])[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1[O-],[O-]C[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1[O-],[O-]C[C@@]1(O[C@H]2O[C@H](CO)[C@@H](O)[C@H]([O-])[C@H]2O)O[C@H](CO)[C@@H]([O-])[C@@H]1O,[O-]C[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H]([O-])[C@H]([O-])[C@H]2O)[C@@H](O)[C@@H]1O,[O-]C[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2[O-])[C@H](O)[C@@H](O)[C@@H]1[O-],[O-][C@@H]1[C@@H](CO)O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H]([O-])[C@H]([O-])[C@H]2O)[C@H]1O,[O-][C@@H]1[C@@H](CO)O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]2O)[C@H]1[O-],[O-]C[C@@]1(O[C@H]2O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]2[O-])O[C@H](CO)[C@@H](O)[C@@H]1O,[O-]C[C@@]1(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H]([O-])[C@@H]1[O-],[O-]C[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H]([O-])[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1[O-],[O-]C[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H]([O-])[C@@H]([O-])[C@@H]1O,[O-]C[C@@]1(O[C@H]2O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1[O-],[O-]C[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2[O-])[C@H](O)[C@@H]([O-])[C@@H]1O,[O-][C@@H]1[C@@H]([O-])[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H]([O-])[C@@H]2O)O[C@H](CO)[C@H]1O,[O-]C[C@H]1O[C@H](O[C@]2(C[O-])O[C@H](CO)[C@@H](O)[C@@H]2[O-])[C@H](O)[C@@H](O)[C@@H]1O,[O-][C@H]1[C@H]([O-])[C@@H](CO)O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2[O-])[C@@H]1O,[O-][C@@H]1[C@@H](CO)O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]2[O-])[C@H]1O	mol29907	OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
2.7	AttenGpKa training set	0	-1	C[C@@H](Oc1ccc(Oc2c[nH+]c3ccc(Cl)cc3n2)cc1)C(=O)[O-],C[C@@H](Oc1ccc(Oc2cnc3ccc(Cl)cc3[nH+]2)cc1)C(=O)[O-],C[C@@H](Oc1ccc(Oc2cnc3ccc(Cl)cc3n2)cc1)C(=O)O	C[C-](Oc1ccc(Oc2cnc3ccc(Cl)cc3n2)cc1)C(=O)O,C[C@@H](Oc1ccc(Oc2cnc3ccc(Cl)cc3n2)cc1)C(=O)[O-]	mol29908	CC(Oc1ccc(Oc2cnc3ccc(Cl)cc3n2)cc1)C(=O)O
10.2	AttenGpKa training set	0	-1	NC(=O)C1CCN(CC(=O)Nc2nc(-c3ccccc3)cs2)CC1	[NH-]C(=O)C1CCN(CC(=O)Nc2nc(-c3ccccc3)cs2)CC1,NC(=O)C1CCN(CC(=O)[N-]c2nc(-c3ccccc3)cs2)CC1	mol378	NC(=O)C1CCN(CC(=O)Nc2nc(-c3ccccc3)cs2)CC1
7.35	AttenGpKa training set	1	0	CC(=[OH+])OC[C@@H](C(=O)O[C@@H]1C[C@@H]2[C@@H]3O[C@@H]3[C@H](C1)N2C)c1ccccc1,CC(=O)OC[C@@H](C(=[OH+])O[C@@H]1C[C@@H]2[C@@H]3O[C@@H]3[C@H](C1)N2C)c1ccccc1,CC(=O)OC[C@@H](C(=O)O[C@@H]1C[C@@H]2[C@@H]3O[C@@H]3[C@H](C1)[NH+]2C)c1ccccc1	CC(=O)OC[C@@H](C(=O)O[C@@H]1C[C@@H]2[C@@H]3O[C@@H]3[C@H](C1)N2C)c1ccccc1	mol29909	CC(=O)OC[C@@H](C(=O)OC1CC2C3OC3C(C1)N2C)c1ccccc1
3.1	AttenGpKa training set	0	-1	O=C(O)[C@H]1O[C@H](Oc2ccc(-c3ccccc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O	O=C(O)[C@H]1O[C@H](Oc2ccc(-c3ccccc3)cc2)[C@H](O)[C@@H]([O-])[C@@H]1O,O=C(O)[C-]1O[C@H](Oc2ccc(-c3ccccc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@H](Oc2ccc(-c3ccccc3)cc2)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@H](Oc2ccc(-c3ccccc3)cc2)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C([O-])[C@H]1O[C@H](Oc2ccc(-c3ccccc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O	mol29910	O=C(O)[C@H]1OC(Oc2ccc(-c3ccccc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O
0.9	AttenGpKa training set	3	2	CSc1nc2c([NH+](C)CCC[NH+](C)C)c3ccccc3[nH+]c2s1,CSc1[nH+]c2c(N(C)CCC[NH+](C)C)c3ccccc3[nH+]c2s1,CSc1[nH+]c2c([NH+](C)CCCN(C)C)c3ccccc3[nH+]c2s1,CSc1[nH+]c2c([NH+](C)CCC[NH+](C)C)c3ccccc3nc2s1	CSc1nc2c([NH+](C)CCC[NH+](C)C)c3ccccc3nc2s1,CSc1[nH+]c2c(N(C)CCCN(C)C)c3ccccc3[nH+]c2s1,CSc1nc2c(N(C)CCC[NH+](C)C)c3ccccc3[nH+]c2s1,CSc1nc2c([NH+](C)CCCN(C)C)c3ccccc3[nH+]c2s1,CSc1[nH+]c2c(N(C)CCC[NH+](C)C)c3ccccc3nc2s1,CSc1[nH+]c2c([NH+](C)CCCN(C)C)c3ccccc3nc2s1	mol17938	CSc1nc2c(N(C)CCCN(C)C)c3ccccc3nc2s1
4.1	AttenGpKa training set	2	1	CSc1nc2c([NH+](C)CCC[NH+](C)C)c3ccccc3nc2s1,CSc1[nH+]c2c(N(C)CCCN(C)C)c3ccccc3[nH+]c2s1,CSc1nc2c(N(C)CCC[NH+](C)C)c3ccccc3[nH+]c2s1,CSc1nc2c([NH+](C)CCCN(C)C)c3ccccc3[nH+]c2s1,CSc1[nH+]c2c(N(C)CCC[NH+](C)C)c3ccccc3nc2s1,CSc1[nH+]c2c([NH+](C)CCCN(C)C)c3ccccc3nc2s1	CSc1nc2c(N(C)CCC[NH+](C)C)c3ccccc3nc2s1,CSc1[nH+]c2c(N(C)CCCN(C)C)c3ccccc3nc2s1,CSc1nc2c([NH+](C)CCCN(C)C)c3ccccc3nc2s1,CSc1nc2c(N(C)CCCN(C)C)c3ccccc3[nH+]c2s1	mol17938	CSc1nc2c(N(C)CCCN(C)C)c3ccccc3nc2s1
6.5	AttenGpKa training set	1	0	CSc1nc2c(N(C)CCC[NH+](C)C)c3ccccc3nc2s1,CSc1[nH+]c2c(N(C)CCCN(C)C)c3ccccc3nc2s1,CSc1nc2c([NH+](C)CCCN(C)C)c3ccccc3nc2s1,CSc1nc2c(N(C)CCCN(C)C)c3ccccc3[nH+]c2s1	CSc1nc2c(N(C)CCCN(C)C)c3ccccc3nc2s1	mol17938	CSc1nc2c(N(C)CCCN(C)C)c3ccccc3nc2s1
0.35	AttenGpKa training set	1	0	[NH3+]c1[nH]c(=O)c2[nH+]cn([C@H]3C[C@H](O)[C@@H](COP(=O)([O-])[O-])O3)c2[nH+]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(O)(O)=[OH+])O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H]([OH2+])[C@@H](COP(=O)(O)O)O2)c(=O)[nH]1,[NH3+]c1[nH]c(=O)c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)([O-])O)O3)c2[nH+]1,[NH3+]c1nc2c([nH+]cn2[C@H]2C[C@H](O)[C@@H](COP(=O)([O-])O)O2)c(=O)[nH]1,[NH3+]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]1,Nc1nc2c([nH+]cn2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=[OH+])[nH]1,Nc1[nH]c(=O)c2[nH+]cn([C@H]3C[C@H](O)[C@@H](COP(=O)([O-])O)O3)c2[nH+]1,Nc1[nH]c(=O)c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c2[nH+]1	[NH3+]c1[nH]c(=O)c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)([O-])[O-])O3)c2[nH+]1,[NH3+]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)([O-])O)O2)c(=O)[nH]1,[NH3+]c1nc2c([nH+]cn2[C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]1,Nc1nc2c([nH+]cn2[C@H]2C[C@H](O)[C@@H](COP(=O)([O-])O)O2)c(=O)[nH]1,Nc1[nH]c(=O)c2[nH+]cn([C@H]3C[C@H](O)[C@@H](COP(=O)([O-])[O-])O3)c2[nH+]1,Nc1[nH]c(=O)c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)([O-])O)O3)c2[nH+]1	mol29911	Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]1
2.69	AttenGpKa training set	0	-1	[NH3+]c1[nH]c(=O)c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)([O-])[O-])O3)c2[nH+]1,[NH3+]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)([O-])O)O2)c(=O)[nH]1,[NH3+]c1nc2c([nH+]cn2[C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]1,Nc1nc2c([nH+]cn2[C@H]2C[C@H](O)[C@@H](COP(=O)([O-])O)O2)c(=O)[nH]1,Nc1[nH]c(=O)c2[nH+]cn([C@H]3C[C@H](O)[C@@H](COP(=O)([O-])[O-])O3)c2[nH+]1,Nc1[nH]c(=O)c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)([O-])O)O3)c2[nH+]1	[NH3+]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]1,Nc1[nH]c(=O)c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)([O-])[O-])O3)c2[nH+]1,Nc1nc2c(ncn2[C@H]2C[C@H]([O-])[C@@H](COP(=O)(O)O)O2)c(=O)[nH]1,Nc1nc2c([nH+]cn2[C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)([O-])O)O2)c(=O)[nH]1	mol29911	Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]1
6.29	AttenGpKa training set	-1	-2	[NH3+]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]1,Nc1[nH]c(=O)c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)([O-])[O-])O3)c2[nH+]1,Nc1nc2c(ncn2[C@H]2C[C@H]([O-])[C@@H](COP(=O)(O)O)O2)c(=O)[nH]1,Nc1nc2c([nH+]cn2[C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)([O-])O)O2)c(=O)[nH]1	[NH-]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H]([O-])[C@@H](COP(=O)(O)O)O2)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H]([O-])[C@@H](COP(=O)(O)O)O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)([O-])O)O2)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)([O-])O)O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H]([O-])[C@@H](COP(=O)([O-])O)O2)c(=O)[nH]1	mol29911	Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]1
9.56	AttenGpKa training set	-2	-3	[NH-]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H]([O-])[C@@H](COP(=O)(O)O)O2)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H]([O-])[C@@H](COP(=O)(O)O)O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)([O-])O)O2)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)([O-])O)O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H]([O-])[C@@H](COP(=O)([O-])O)O2)c(=O)[nH]1	Nc1nc2c(ncn2[C@H]2C[C@H]([O-])[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H]([O-])[C@@H](COP(=O)(O)O)O2)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)([O-])O)O2)c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2C[C@H]([O-])[C@@H](COP(=O)([O-])O)O2)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H]([O-])[C@@H](COP(=O)([O-])O)O2)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]1	mol29911	Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]1
2.29	AttenGpKa training set	0	-1	Nc1nc2c([nH+]cn2[C@H]2C[C@H](OP(=O)([O-])O)[C@@H](CO)O2)c(=O)[nH]1,Nc1[nH]c(=O)c2ncn([C@H]3C[C@H](OP(=O)([O-])O)[C@@H](CO)O3)c2[nH+]1,Nc1nc2c(ncn2[C@H]2C[C@H](OP(=O)(O)O)[C@@H](CO)O2)c(=O)[nH]1,[NH3+]c1nc2c(ncn2[C@H]2C[C@H](OP(=O)([O-])O)[C@@H](CO)O2)c(=O)[nH]1,[NH3+]c1nc2c([nH+]cn2[C@H]2C[C@H](OP(=O)([O-])[O-])[C@@H](CO)O2)c(=O)[nH]1,Nc1[nH]c(=O)c2[nH+]cn([C@H]3C[C@H](OP(=O)([O-])[O-])[C@@H](CO)O3)c2[nH+]1,[NH3+]c1[nH]c(=O)c2ncn([C@H]3C[C@H](OP(=O)([O-])[O-])[C@@H](CO)O3)c2[nH+]1	[NH-]c1nc2c(ncn2[C@H]2C[C@H](OP(=O)(O)O)[C@@H](CO)O2)c(=O)[nH]1,Nc1[nH]c(=O)c2ncn([C@H]3C[C@H](OP(=O)([O-])[O-])[C@@H](CO)O3)c2[nH+]1,[NH3+]c1nc2c(ncn2[C@H]2C[C@H](OP(=O)([O-])[O-])[C@@H](CO)O2)c(=O)[nH]1,Nc1nc2c([nH+]cn2[C@H]2C[C@H](OP(=O)([O-])[O-])[C@@H](CO)O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](OP(=O)(O)O)[C@@H](C[O-])O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](OP(=O)([O-])O)[C@@H](CO)O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](OP(=O)(O)O)[C@@H](CO)O2)c(=O)[n-]1	mol29912	Nc1nc2c(ncn2[C@H]2C[C@H](OP(=O)(O)O)[C@@H](CO)O2)c(=O)[nH]1
9.45	AttenGpKa training set	-2	-3	Nc1nc2c(ncn2[C@H]2C[C@H](OP(=O)(O)O)[C@@H](C[O-])O2)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H](OP(=O)(O)O)[C@@H](CO)O2)c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2C[C@H](OP(=O)([O-])O)[C@@H](CO)O2)c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2C[C@H](OP(=O)([O-])O)[C@@H](C[O-])O2)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H](OP(=O)(O)O)[C@@H](C[O-])O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](OP(=O)([O-])[O-])[C@@H](CO)O2)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H](OP(=O)([O-])O)[C@@H](CO)O2)c(=O)[nH]1	[NH-]c1nc2c(ncn2[C@H]2C[C@H](OP(=O)([O-])[O-])[C@@H](CO)O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](OP(=O)([O-])O)[C@@H](C[O-])O2)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H](OP(=O)([O-])O)[C@@H](CO)O2)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H](OP(=O)(O)O)[C@@H](C[O-])O2)c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2C[C@H](OP(=O)([O-])[O-])[C@@H](C[O-])O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](OP(=O)([O-])[O-])[C@@H](CO)O2)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H](OP(=O)([O-])O)[C@@H](C[O-])O2)c(=O)[nH]1	mol29912	Nc1nc2c(ncn2[C@H]2C[C@H](OP(=O)(O)O)[C@@H](CO)O2)c(=O)[nH]1
6.14	AttenGpKa training set	-1	-2	[NH-]c1nc2c(ncn2[C@H]2C[C@H](OP(=O)(O)O)[C@@H](CO)O2)c(=O)[nH]1,Nc1[nH]c(=O)c2ncn([C@H]3C[C@H](OP(=O)([O-])[O-])[C@@H](CO)O3)c2[nH+]1,[NH3+]c1nc2c(ncn2[C@H]2C[C@H](OP(=O)([O-])[O-])[C@@H](CO)O2)c(=O)[nH]1,Nc1nc2c([nH+]cn2[C@H]2C[C@H](OP(=O)([O-])[O-])[C@@H](CO)O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](OP(=O)(O)O)[C@@H](C[O-])O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](OP(=O)([O-])O)[C@@H](CO)O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](OP(=O)(O)O)[C@@H](CO)O2)c(=O)[n-]1	Nc1nc2c(ncn2[C@H]2C[C@H](OP(=O)(O)O)[C@@H](C[O-])O2)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H](OP(=O)(O)O)[C@@H](CO)O2)c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2C[C@H](OP(=O)([O-])O)[C@@H](CO)O2)c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2C[C@H](OP(=O)([O-])O)[C@@H](C[O-])O2)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H](OP(=O)(O)O)[C@@H](C[O-])O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](OP(=O)([O-])[O-])[C@@H](CO)O2)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H](OP(=O)([O-])O)[C@@H](CO)O2)c(=O)[nH]1	mol29913	Nc1nc2c(ncn2[C@H]2CC(OP(=O)(O)O)[C@@H](CO)O2)c(=O)[nH]1
0.4	AttenGpKa training set	2	1	[NH3+]c1nc[nH+]c2c1[nH+]cn2[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H]([OH2+])[C@H]1O,Nc1[nH+]c[nH+]c2c1[nH+]cn2[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@H]1O[C@H](COP(O)(O)=[OH+])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H]([OH2+])[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H]([OH2+])[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1[OH2+],Nc1ncnc2c1[nH+]cn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1[OH2+],Nc1[nH+]cnc2c1ncn2[C@H]1O[C@H](COP(O)(O)=[OH+])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]c[nH+]c2c1[nH+]cn2[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]c[nH+]c2c1ncn2[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@H]1O[C@H](COP(O)(O)=[OH+])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1[OH2+],Nc1nc[nH+]c2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H]([OH2+])[C@H]1O,Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(O)(O)=[OH+])[C@@H](O)[C@H]1[OH2+],Nc1ncnc2c1[nH+]cn2[C@H]1O[C@H](COP(O)(O)=[OH+])[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H]([OH2+])[C@H]1[OH2+],[NH3+]c1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1[OH2+],Nc1nc[nH+]c2c1[nH+]cn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(O)(O)=[OH+])[C@@H]([OH2+])[C@H]1O,[NH3+]c1[nH+]cnc2c1[nH+]cn2[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O	Nc1nc[nH+]c2c1[nH+]cn2[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]c[nH+]c2c1ncn2[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1[OH2+],[NH3+]c1[nH+]cnc2c1ncn2[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1[nH+]cn2[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(O)(O)=[OH+])[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1[nH+]cn2[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H]([OH2+])[C@H]1O,[NH3+]c1nc[nH+]c2c1[nH+]cn2[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol29914	Nc1ncnc2c1ncn2C1OC(COP(=O)(O)O)[C@@H](O)[C@H]1O
3.84	AttenGpKa training set	0	-1	[NH3+]c1ncnc2c1[nH+]cn2[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	Nc1[nH+]cnc2c1ncn2[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]1O,Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1[O-],[NH3+]c1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH-]c1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	mol29915	Nc1ncnc2c1ncn2C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
6.21	AttenGpKa training set	-1	-2	Nc1[nH+]cnc2c1ncn2[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]1O,Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1[O-],[NH3+]c1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH-]c1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1[O-],Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)([O-])O)[C@@H]([O-])[C@H]1O,Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH-]c1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1[O-],[NH-]c1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH-]c1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]1O,Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]1[O-]	mol29915	Nc1ncnc2c1ncn2C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
3.81	AttenGpKa training set	0	-1	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)(O)O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])[O-],Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])[O-],Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])[O-],[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])[O-],[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])[O-],Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])[O-],Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[O-])[C@@H](O)[C@H]1OP(=O)(O)O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H]([O-])[C@H]1OP(=O)(O)O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])O,[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)(O)O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])[O-],Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])[O-],Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])[O-],Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])[O-]	mol29916	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)(O)O
6.17	AttenGpKa training set	-1	-2	Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[O-])[C@@H](O)[C@H]1OP(=O)(O)O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H]([O-])[C@H]1OP(=O)(O)O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])O,[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)(O)O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])[O-],Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])[O-],Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])[O-],Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])[O-]	[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H]([O-])[C@H]1OP(=O)(O)O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H]([O-])[C@H]1OP(=O)([O-])O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[O-])[C@@H]([O-])[C@H]1OP(=O)(O)O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[O-])[C@@H](O)[C@H]1OP(=O)([O-])O,[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])O,[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](C[O-])[C@@H](O)[C@H]1OP(=O)(O)O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])[O-]	mol29916	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)(O)O
2.57	AttenGpKa training set	1	0	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccccc3)[C@H]2SC1	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1,CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccccc3)[C@H]2SC1	mol20392	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1
7.11	AttenGpKa training set	0	-1	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1,CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccccc3)[C@H]2SC1	CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1	mol20392	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1
2.82	AttenGpKa training set	1	0	O[C@@H]1[C@H](O)[C@@H](C[OH2+])O[C@H]1n1cnc2c(NCc3ccco3)ncnc21,OC[C@H]1O[C@@H](n2cnc3c([NH2+]Cc4ccco4)ncnc32)[C@H](O)[C@@H]1O,OC[C@H]1O[C@@H](n2cnc3c(NCc4ccco4)nc[nH+]c32)[C@H](O)[C@@H]1O,OC[C@H]1O[C@@H](n2cnc3c(NCc4ccco4)[nH+]cnc32)[C@H](O)[C@@H]1O,OC[C@H]1O[C@@H](n2cnc3c(NCc4ccco4)ncnc32)[C@H]([OH2+])[C@@H]1O,OC[C@H]1O[C@@H](n2c[nH+]c3c(NCc4ccco4)ncnc32)[C@H](O)[C@@H]1O,OC[C@H]1O[C@@H](n2cnc3c(NCc4ccco4)ncnc32)[C@H](O)[C@@H]1[OH2+]	OC[C@H]1O[C@@H](n2cnc3c(NCc4ccco4)ncnc32)[C@H](O)[C@@H]1O	mol29917	OC[C@H]1O[C@@H](n2cnc3c(NCc4ccco4)ncnc32)[C@H](O)[C@@H]1O
7.7	AttenGpKa training set	1	0	O=C(NC1CC[NH+](CCc2c[nH]c3ccccc23)CC1)c1ccccc1	O=C(NC1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccccc1	mol17506	O=C(NC1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccccc1
2.66	AttenGpKa training set	2	1	CC[NH+](CC)c1ccc(/C=C/C2=[N+](C)c3ccccc3C2(C)C)c(C)c1	CCN(CC)c1ccc(/C=C/C2=[N+](C)c3ccccc3C2(C)C)c(C)c1	mol29919	CCN(CC)c1ccc(/C=C/C2=[N+](C)c3ccccc3C2(C)C)c(C)c1
3.02	AttenGpKa training set	0	-1	O=C(O)[C@H]1O[C@@H](Oc2ccc(Br)cc2)[C@H](O)[C@@H](O)[C@@H]1O	O=C([O-])[C@H]1O[C@@H](Oc2ccc(Br)cc2)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C-]1O[C@@H](Oc2ccc(Br)cc2)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccc(Br)cc2)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C(O)[C@H]1O[C@@H](Oc2ccc(Br)cc2)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccc(Br)cc2)[C@H](O)[C@@H]([O-])[C@@H]1O	mol29920	O=C(O)[C@H]1OC(Oc2ccc(Br)cc2)[C@H](O)[C@@H](O)[C@@H]1O
10.7	AttenGpKa training set	0	-1	COc1ccc(-c2nc(C(F)(F)F)[nH]c2-c2ccc(OC)cc2)cc1	COc1ccc(-c2nc(C(F)(F)F)[n-]c2-c2ccc(OC)cc2)cc1	mol29921	COc1ccc(-c2nc(C(F)(F)F)[nH]c2-c2ccc(OC)cc2)cc1
2.91	AttenGpKa training set	1	0	CC[C@@]1(O)C(=[OH+])OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1,CC[C@@]1([OH2+])C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=[OH+])Cc2cc3ccccc3nc2-1,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3[nH+]c2-1	CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1	mol29922	CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
10.18	AttenGpKa training set	0	-1	CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1	CC[C@@]1([O-])C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1	mol29922	CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
7.8	AttenGpKa training set	0	-1	CCOC(=O)c1sc(NC(=S)NC(=O)c2ccccc2)nc1C	CCOC(=O)c1sc([N-]C(=S)NC(=O)c2ccccc2)nc1C,CCOC(=O)c1sc(NC(=S)[N-]C(=O)c2ccccc2)nc1C	mol29923	CCOC(=O)c1sc(NC(=S)NC(=O)c2ccccc2)nc1C
2.55	AttenGpKa training set	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
7.14	AttenGpKa training set	0	-1	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H]([NH3+])c3ccccc3)C(=O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-]	mol9	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O
2.63	AttenGpKa training set	1	0	CC1=C(C(=O)O)N2C(=[OH+])[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])C3=CCC=CC3)[C@H]2SC1,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=[OH+])[C@H](N)C3=CCC=CC3)[C@H]2SC1,CC1=C(C(O)=[OH+])N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1	CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])C3=CCC=CC3)[C@H]2SC1,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1	mol29924	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1
7.2	AttenGpKa training set	0	-1	CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])C3=CCC=CC3)[C@H]2SC1,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1	CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1,CC1=C(C(=O)O)N2C(=O)[C@@H]([N-]C(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1	mol29924	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1
11.51	AttenGpKa training set	1	0	COC(=O)C1=CO[C@@H](C)[C@@H]2C[n+]3ccc4c([nH]c5ccccc54)c3C[C@H]12	COC(=O)C1=CO[C@@H](C)[C@@H]2C[n+]3ccc4c([n-]c5ccccc54)c3C[C@H]12,COC(=O)C1=CO[C@@H](C)[C@@H]2[CH-][n+]3ccc4c([nH]c5ccccc54)c3C[C@H]12	mol29925	COC(=O)C1=COC(C)C2C[n+]3ccc4c([nH]c5ccccc54)c3CC12
9.92	AttenGpKa training set	-1	-2	CCO[P@](=O)(O)O[C@H]1C[C@H](n2cc(C)c(=O)[n-]c2=O)O[C@@H]1CO,CCO[P@](=O)([O-])O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO,CCO[P@](=O)(O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1C[O-]	CCO[P@](=O)(O)O[C@H]1C[C@H](n2cc(C)c(=O)[n-]c2=O)O[C@@H]1C[O-],CCO[P@](=O)([O-])O[C@H]1C[C@H](n2cc(C)c(=O)[n-]c2=O)O[C@@H]1CO,CCO[P@](=O)([O-])O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1C[O-]	mol29926	CCOP(=O)(O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO
2.73	AttenGpKa training set	0	-1	CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)[O-]	mol712	CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O
3.84	AttenGpKa training set	0	-1	CCO[P@@](=O)(O)O[C@H]1[C@@H](O)[C@H](n2ccc(N)nc2=O)O[C@@H]1CO,CCO[P@@](=O)([O-])O[C@H]1[C@@H](O)[C@H](n2ccc(N)[nH+]c2=O)O[C@@H]1CO,CCO[P@@](=O)([O-])O[C@H]1[C@@H](O)[C@H](n2ccc([NH3+])nc2=O)O[C@@H]1CO	CCO[P@@](=O)(O)O[C@H]1[C@@H](O)[C@H](n2ccc([NH-])nc2=O)O[C@@H]1CO,CCO[P@@](=O)([O-])O[C@H]1[C@@H](O)[C@H](n2ccc(N)nc2=O)O[C@@H]1CO,CCO[P@@](=O)(O)O[C@H]1[C@@H]([O-])[C@H](n2ccc(N)nc2=O)O[C@@H]1CO,CCO[P@@](=O)(O)O[C@H]1[C@@H](O)[C@H](n2ccc(N)nc2=O)O[C@@H]1C[O-]	mol29927	CCOP(=O)(O)O[C@H]1[C@@H](O)[C@H](n2ccc(N)nc2=O)O[C@@H]1CO
12.81	AttenGpKa training set	-2	-3	CCO[P@@](=O)(O)O[C@H]1[C@@H](O)[C@H](n2ccc([NH-])nc2=O)O[C@@H]1C[O-],CCO[P@@](=O)(O)O[C@H]1[C@@H]([O-])[C@H](n2ccc([NH-])nc2=O)O[C@@H]1CO,CCO[P@@](=O)([O-])O[C@H]1[C@@H]([O-])[C@H](n2ccc(N)nc2=O)O[C@@H]1CO,CCO[P@@](=O)(O)O[C@H]1[C@@H]([O-])[C@H](n2ccc(N)nc2=O)O[C@@H]1C[O-],CCO[P@@](=O)([O-])O[C@H]1[C@@H](O)[C@H](n2ccc([NH-])nc2=O)O[C@@H]1CO,CCO[P@@](=O)([O-])O[C@H]1[C@@H](O)[C@H](n2ccc(N)nc2=O)O[C@@H]1C[O-]	CCO[P@@](=O)([O-])O[C@H]1[C@@H](O)[C@H](n2ccc([NH-])nc2=O)O[C@@H]1C[O-],CCO[P@@](=O)(O)O[C@H]1[C@@H]([O-])[C@H](n2ccc([NH-])nc2=O)O[C@@H]1C[O-],CCO[P@@](=O)([O-])O[C@H]1[C@@H]([O-])[C@H](n2ccc(N)nc2=O)O[C@@H]1C[O-],CCO[P@@](=O)([O-])O[C@H]1[C@@H]([O-])[C@H](n2ccc([NH-])nc2=O)O[C@@H]1CO	mol29927	CCOP(=O)(O)O[C@H]1[C@@H](O)[C@H](n2ccc(N)nc2=O)O[C@@H]1CO
5.8	AttenGpKa training set	1	0	CN(C)Cc1[nH+]nc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2,CN(C)Cc1n[nH+]c2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2,C[NH+](C)Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2,CN(C)Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=[NH+]C2	CN(C)Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2	mol29928	CN(C)Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2
5.0	AttenGpKa training set	1	0	CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCN[C@H](C)C3)c(F)c21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH2+][C@H](C)C3)c(F)c21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CC[NH2+][C@H](C)C3)c(F)c21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+][C@H](C)C3)c(F)c21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN[C@H](C)C3)c(F)c21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCN[C@H](C)C3)c(F)c21	mol369	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21
6.25	AttenGpKa training set	1	0	CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCN[C@H](C)C3)c(F)c21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH2+][C@H](C)C3)c(F)c21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CC[NH2+][C@H](C)C3)c(F)c21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+][C@H](C)C3)c(F)c21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN[C@H](C)C3)c(F)c21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCN[C@H](C)C3)c(F)c21	mol369	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21
9.0	AttenGpKa training set	0	-1	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+][C@H](C)C3)c(F)c21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN[C@H](C)C3)c(F)c21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCN[C@H](C)C3)c(F)c21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN[C@H](C)C3)c(F)c21	mol369	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21
3.05	AttenGpKa training set	1	0	C/C(=C\C[NH2+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CO,C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1[OH2+])CO,C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](C[OH2+])[C@@H](O)[C@H]1O)CO,C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C[OH2+],C/C(=C\CNc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CO,C/C(=C\CNc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CO,C/C(=C\CNc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CO,C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H]([OH2+])[C@H]1O)CO	C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CO	mol29929	C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CO
9.21	AttenGpKa training set	-1	-2	CCO[P@@](=O)(O)O[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1C[O-],CCO[P@@](=O)(O)O[C@H]1[C@@H](O)[C@H](n2ccc(=O)[n-]c2=O)O[C@@H]1CO,CCO[P@@](=O)([O-])O[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO,CCO[P@@](=O)(O)O[C@H]1[C@@H]([O-])[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO	CCO[P@@](=O)([O-])O[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1C[O-],CCO[P@@](=O)(O)O[C@H]1[C@@H]([O-])[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1C[O-],CCO[P@@](=O)(O)O[C@H]1[C@@H](O)[C@H](n2ccc(=O)[n-]c2=O)O[C@@H]1C[O-],CCO[P@@](=O)(O)O[C@H]1[C@@H]([O-])[C@H](n2ccc(=O)[n-]c2=O)O[C@@H]1CO,CCO[P@@](=O)([O-])O[C@H]1[C@@H]([O-])[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO,CCO[P@@](=O)([O-])O[C@H]1[C@@H](O)[C@H](n2ccc(=O)[n-]c2=O)O[C@@H]1CO	mol29930	CCOP(=O)(O)O[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO
12.85	AttenGpKa training set	-3	-4	CCO[P@@](=O)([O-])O[C@H]1[C@@H](O)[C@H](n2ccc(=O)[n-]c2=O)O[C@@H]1C[O-],CCO[P@@](=O)([O-])O[C@H]1[C@@H]([O-])[C@H](n2ccc(=O)[n-]c2=O)O[C@@H]1CO,CCO[P@@](=O)(O)O[C@H]1[C@@H]([O-])[C@H](n2ccc(=O)[n-]c2=O)O[C@@H]1C[O-],CCO[P@@](=O)([O-])O[C@H]1[C@@H]([O-])[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1C[O-]	CCO[P@@](=O)([O-])O[C@H]1[C@@H]([O-])[C@H](n2ccc(=O)[n-]c2=O)O[C@@H]1C[O-]	mol29930	CCOP(=O)(O)O[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO
9.31	AttenGpKa training set	1	0	C[NH+](C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21,CN(C)CCC[NH+]1c2ccccc2Sc2ccc(C(F)(F)F)cc21	CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21	mol8410	CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21
3.7	AttenGpKa training set	2	1	CCOC(=O)C1(c2ccccc2)CC[NH+](CCc2ccc([NH3+])cc2)CC1,CCOC(=[OH+])C1(c2ccccc2)CC[NH+](CCc2ccc(N)cc2)CC1,CCOC(=[OH+])C1(c2ccccc2)CCN(CCc2ccc([NH3+])cc2)CC1	CCOC(=[OH+])C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1,CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc([NH3+])cc2)CC1,CCOC(=O)C1(c2ccccc2)CC[NH+](CCc2ccc(N)cc2)CC1	mol29931	CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1
7.5	AttenGpKa training set	1	0	CCOC(=[OH+])C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1,CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc([NH3+])cc2)CC1,CCOC(=O)C1(c2ccccc2)CC[NH+](CCc2ccc(N)cc2)CC1	CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1	mol29931	CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1
4.7	AttenGpKa training set	0	-1	CC(=O)C[C@H](c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O	CC(=O)[CH-][C@H](c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O,CC(=O)C[C@H](c1ccc([N+](=O)[O-])cc1)c1c([O-])c2ccccc2oc1=O,[CH2-]C(=O)C[C@H](c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O	mol29932	CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O
3.59	AttenGpKa training set	1	0	C[C@H](CO)CCNc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,C[C@H](CO)CCNc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,C[C@H](C[OH2+])CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,C[C@H](CO)CCNc1ncnc2c1ncn2[C@@H]1O[C@H](C[OH2+])[C@@H](O)[C@H]1O,C[C@H](CO)CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H]([OH2+])[C@H]1O,C[C@H](CO)CCNc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,C[C@H](CO)CC[NH2+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,C[C@H](CO)CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1[OH2+]	C[C@H](CO)CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol29933	CC(CO)CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
0.71	AttenGpKa training set	2	1	C[N+]1=C(/C=C/c2ccc([NH+](C)CCCl)cc2)C(C)(C)c2ccccc21	CN(CCCl)c1ccc(/C=C/C2=[N+](C)c3ccccc3C2(C)C)cc1	mol29934	CN(CCCl)c1ccc(/C=C/C2=[N+](C)c3ccccc3C2(C)C)cc1
6.62	AttenGpKa training set	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
8.3	AttenGpKa training set	1	0	CC[C@H](OC(C)=[OH+])C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1,CC[C@H](OC(C)=O)C(C[C@H](C)[NH+](C)C)(c1ccccc1)c1ccccc1	CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1	mol29935	CCC(OC(C)=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1
8.25	AttenGpKa training set	0	-1	O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1I	O=c1[n-]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1I	mol11128	O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1I
8.19	AttenGpKa training set	0	-1	O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@H](CO)O2)cc1I	O=c1[nH]c(=O)n([C@@H]2C[C@H]([O-])[C@H](CO)O2)cc1I,O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@H](C[O-])O2)cc1I,O=c1[n-]c(=O)n([C@@H]2C[C@H](O)[C@H](CO)O2)cc1I	mol29936	O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1I
7.775	AttenGpKa training set	0	-1	O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21	O=S1(=O)OC(c2ccc([O-])cc2)(c2ccc(O)cc2)c2ccccc21	mol5761	O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21
15.93	AttenGpKa training set	-1	-2	COC(=O)[C@H]1[C@H]2C[C@H]3c4[n-]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O,COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1[O-]	COC(=O)[C@H]1[C@H]2C[C@H]3c4[n-]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1[O-]	mol29937	COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
16.09	AttenGpKa training set	-1	-2	COC(=O)[C@@H]1[C@H]2C[C@H]3c4[n-]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O	COC(=O)[C@@H]1[C@H]2C[C@H]3c4[n-]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1[O-]	mol5235	COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
4.4	AttenGpKa training set	1	0	CC[C@H](CO)Nc1nc([NH2+]Cc2ccccc2)c2ncn(C(C)C)c2n1,CC[C@H](C[OH2+])Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1,CC[C@H](CO)[NH2+]c1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1,CC[C@H](CO)Nc1nc2c(ncn2C(C)C)c(NCc2ccccc2)[nH+]1,CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2[nH+]1,CC[C@H](CO)Nc1nc(NCc2ccccc2)c2[nH+]cn(C(C)C)c2n1	CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1	mol29938	CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
4.9	AttenGpKa training set	0	-1	CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O	CCCCC[C@H]([O-])/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1[O-],CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)[O-])[C@@H](O)C[C@H]1O,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H]([O-])C[C@H]1O	mol29939	CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O
4.5	AttenGpKa training set	0	-1	O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,O=C([O-])CCC(=O)Nc1ccc(S(=O)(=O)[NH2+]c2nccs2)cc1,O=C([O-])CCC(=O)Nc1ccc(S(=O)(=O)Nc2[nH+]ccs2)cc1	O=C([O-])CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1,O=C(O)CCC(=O)[N-]c1ccc(S(=O)(=O)Nc2nccs2)cc1	mol29940	O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
7.8	AttenGpKa training set	1	0	CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@H]4[C@@H](C2)[NH+](C)CC[C@@]341	CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341	mol5190	CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
7.16	AttenGpKa training set	2	1	CC[NH+](CC)Cc1cc([NH2+]c2cc[nH+]c3cc(Cl)ccc23)ccc1[O-],CC[NH+](CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)ccc1O,CC[NH+](CC)Cc1cc([NH2+]c2ccnc3cc(Cl)ccc23)ccc1O,CCN(CC)Cc1cc([NH2+]c2cc[nH+]c3cc(Cl)ccc23)ccc1O	CC[NH+](CC)Cc1cc([NH2+]c2ccnc3cc(Cl)ccc23)ccc1[O-],CCN(CC)Cc1cc([NH2+]c2cc[nH+]c3cc(Cl)ccc23)ccc1[O-],CCN(CC)Cc1cc([NH2+]c2ccnc3cc(Cl)ccc23)ccc1O,CC[NH+](CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)ccc1[O-],CCN(CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)ccc1O,CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O	mol19851	CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
8.05	AttenGpKa training set	1	0	CC[NH+](CC)Cc1cc([NH2+]c2ccnc3cc(Cl)ccc23)ccc1[O-],CCN(CC)Cc1cc([NH2+]c2cc[nH+]c3cc(Cl)ccc23)ccc1[O-],CCN(CC)Cc1cc([NH2+]c2ccnc3cc(Cl)ccc23)ccc1O,CC[NH+](CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)ccc1[O-],CCN(CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)ccc1O,CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O	CCN(CC)Cc1cc([NH2+]c2ccnc3cc(Cl)ccc23)ccc1[O-],CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O,CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1[O-],CCN(CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)ccc1[O-]	mol19851	CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
11.4	AttenGpKa training set	1	0	CC[NH+](CC)Cc1cc([NH2+]c2ccnc3cc(Cl)ccc23)ccc1[O-],CCN(CC)Cc1cc([NH2+]c2cc[nH+]c3cc(Cl)ccc23)ccc1[O-],CCN(CC)Cc1cc([NH2+]c2ccnc3cc(Cl)ccc23)ccc1O,CC[NH+](CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)ccc1[O-],CCN(CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)ccc1O,CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O	CCN(CC)Cc1cc([NH2+]c2ccnc3cc(Cl)ccc23)ccc1[O-],CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O,CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1[O-],CCN(CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)ccc1[O-]	mol19851	CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
3.63	AttenGpKa training set	0	-1	COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1	COc1nc(C)nc(NC(=O)[N-]S(=O)(=O)c2ccccc2Cl)n1	mol646	COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1
2.94	AttenGpKa training set	1	0	OC[C@H]1O[C@@H](n2cnc3c([NH2+]Cc4ccccc4)ncnc32)[C@H](O)[C@@H]1O,OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H]([OH2+])[C@@H]1O,OC[C@H]1O[C@@H](n2c[nH+]c3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O,OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1[OH2+],OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)[nH+]cnc32)[C@H](O)[C@@H]1O,O[C@@H]1[C@H](O)[C@@H](C[OH2+])O[C@H]1n1cnc2c(NCc3ccccc3)ncnc21,OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)nc[nH+]c32)[C@H](O)[C@@H]1O	OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O	mol29941	OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
4.32	AttenGpKa training set	1	0	""	""	mol29942	CN1C[C@@H]2C[C@@H]1CN2c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1
3.47	AttenGpKa training set	0	-1	COc1ccc(C(=O)O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1OC	COc1ccc(C(=O)O[C@H]2O[C@H](C(=O)O)[C@@H]([O-])[C@H](O)[C@H]2O)cc1OC,COc1ccc(C(=O)O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2[O-])cc1OC,COc1ccc(C(=O)O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H]([O-])[C@H]2O)cc1OC,COc1ccc(C(=O)O[C@H]2O[C-](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1OC,COc1ccc(C(=O)O[C@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1OC	mol29944	COc1ccc(C(=O)OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1OC
9.4	AttenGpKa training set	0	-1	CN1[C@@H](CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O	CN1[C@@H](CCl)Nc2cc(Cl)c(S([NH-])(=O)=O)cc2S1(=O)=O	mol29945	CN1C(CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O
6.8	AttenGpKa training set	1	0	O=S(=O)(CC[NH+]1CCC(Cc2ccccc2)CC1)c1ccc(O)cc1	O=S(=O)(CC[NH+]1CCC(Cc2ccccc2)CC1)c1ccc([O-])cc1,O=S(=O)(CCN1CCC(Cc2ccccc2)CC1)c1ccc(O)cc1	mol272	O=S(=O)(CCN1CCC(Cc2ccccc2)CC1)c1ccc(O)cc1
3.85	AttenGpKa training set	1	0	CC[NH+]1CC[NH+](c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1,CCN1CCN(c2cc3c(cc2F)c(=O)c(C(O)=[OH+])cn3C2CC2)CC1,CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1,CCN1CC[NH+](c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1,CCN1CCN(c2cc3c(cc2F)c(=[OH+])c(C(=O)O)cn3C2CC2)CC1	CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1,CCN1CC[NH+](c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1,CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1	mol29946	CCN1CCN(c2cc3c(cc2F)C(=O)C(C(=O)O)=CN3C2CC2)CC1
6.19	AttenGpKa training set	1	0	CC[NH+]1CC[NH+](c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1,CCN1CCN(c2cc3c(cc2F)c(=O)c(C(O)=[OH+])cn3C2CC2)CC1,CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1,CCN1CC[NH+](c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1,CCN1CCN(c2cc3c(cc2F)c(=[OH+])c(C(=O)O)cn3C2CC2)CC1	CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1,CCN1CC[NH+](c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1,CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1	mol29946	CCN1CCN(c2cc3c(cc2F)C(=O)C(C(=O)O)=CN3C2CC2)CC1
7.59	AttenGpKa training set	0	-1	CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1,CCN1CC[NH+](c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1,CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1	CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1	mol29946	CCN1CCN(c2cc3c(cc2F)C(=O)C(C(=O)O)=CN3C2CC2)CC1
9.86	AttenGpKa training set	0	-1	CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1,CCN1CC[NH+](c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1,CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1	CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1	mol29946	CCN1CCN(c2cc3c(cc2F)C(=O)C(C(=O)O)=CN3C2CC2)CC1
1.0	AttenGpKa training set	3	2	CC[NH+](CC)CCCNc1c2ccccc2[nH+]c2sc(SC)[nH+]c12,CCN(CC)CCC[NH2+]c1c2ccccc2[nH+]c2sc(SC)[nH+]c12,CC[NH+](CC)CCC[NH2+]c1c2ccccc2nc2sc(SC)[nH+]c12,CC[NH+](CC)CCC[NH2+]c1c2ccccc2[nH+]c2sc(SC)nc12	CCN(CC)CCC[NH2+]c1c2ccccc2[nH+]c2sc(SC)nc12,CC[NH+](CC)CCCNc1c2ccccc2nc2sc(SC)[nH+]c12,CC[NH+](CC)CCCNc1c2ccccc2[nH+]c2sc(SC)nc12,CC[NH+](CC)CCC[NH2+]c1c2ccccc2nc2sc(SC)nc12,CCN(CC)CCCNc1c2ccccc2[nH+]c2sc(SC)[nH+]c12,CCN(CC)CCC[NH2+]c1c2ccccc2nc2sc(SC)[nH+]c12	mol17953	CCN(CC)CCCNc1c2ccccc2nc2sc(SC)nc12
5.9	AttenGpKa training set	2	1	CCN(CC)CCC[NH2+]c1c2ccccc2[nH+]c2sc(SC)nc12,CC[NH+](CC)CCCNc1c2ccccc2nc2sc(SC)[nH+]c12,CC[NH+](CC)CCCNc1c2ccccc2[nH+]c2sc(SC)nc12,CC[NH+](CC)CCC[NH2+]c1c2ccccc2nc2sc(SC)nc12,CCN(CC)CCCNc1c2ccccc2[nH+]c2sc(SC)[nH+]c12,CCN(CC)CCC[NH2+]c1c2ccccc2nc2sc(SC)[nH+]c12	CCN(CC)CCCNc1c2ccccc2nc2sc(SC)[nH+]c12,CC[NH+](CC)CCCNc1c2ccccc2nc2sc(SC)nc12,CCN(CC)CCC[NH2+]c1c2ccccc2nc2sc(SC)nc12,CCN(CC)CCCNc1c2ccccc2[nH+]c2sc(SC)nc12	mol17953	CCN(CC)CCCNc1c2ccccc2nc2sc(SC)nc12
7.5	AttenGpKa training set	1	0	CCN(CC)CCCNc1c2ccccc2nc2sc(SC)[nH+]c12,CC[NH+](CC)CCCNc1c2ccccc2nc2sc(SC)nc12,CCN(CC)CCC[NH2+]c1c2ccccc2nc2sc(SC)nc12,CCN(CC)CCCNc1c2ccccc2[nH+]c2sc(SC)nc12	CCN(CC)CCCNc1c2ccccc2nc2sc(SC)nc12	mol17953	CCN(CC)CCCNc1c2ccccc2nc2sc(SC)nc12
12.0	AttenGpKa training set	1	0	CCN(CC)CCCNc1c2ccccc2nc2sc(SC)[nH+]c12,CC[NH+](CC)CCCNc1c2ccccc2nc2sc(SC)nc12,CCN(CC)CCC[NH2+]c1c2ccccc2nc2sc(SC)nc12,CCN(CC)CCCNc1c2ccccc2[nH+]c2sc(SC)nc12	CCN(CC)CCCNc1c2ccccc2nc2sc(SC)nc12	mol17953	CCN(CC)CCCNc1c2ccccc2nc2sc(SC)nc12
3.35	AttenGpKa training set	2	1	CCO[P@@](O)(=[OH+])O[C@H]1C[C@H](N2C=N[C@@H]3C(N)=[NH+]C=N[C@@H]32)O[C@@H]1CO,CCO[P@](=O)(O)O[C@H]1C[C@H](N2C=N[C@@H]3C(N)=[NH+]C=N[C@@H]32)O[C@@H]1C[OH2+],CCO[P@@](O)(=[OH+])O[C@H]1C[C@H](N2C=N[C@@H]3C(N)=NC=[NH+][C@@H]32)O[C@@H]1CO,CCO[P@@](O)(=[OH+])O[C@H]1C[C@H](N2C=N[C@@H]3C(N)=NC=N[C@@H]32)O[C@@H]1C[OH2+],CCO[P@@](O)(=[OH+])O[C@H]1C[C@H](N2C=[NH+][C@@H]3C(N)=NC=N[C@@H]32)O[C@@H]1CO,CCO[P@](=O)([O-])O[C@H]1C[C@H](N2C=[NH+][C@@H]3C(N)=[NH+]C=[NH+][C@@H]32)O[C@@H]1CO,CCO[P@](=O)(O)O[C@H]1C[C@H](N2C=[NH+][C@@H]3C(N)=[NH+]C=N[C@@H]32)O[C@@H]1CO,CCO[P@](=O)(O)O[C@H]1C[C@H](N2C=N[C@@H]3C(N)=NC=[NH+][C@@H]32)O[C@@H]1C[OH2+],CCO[P@](=O)(O)O[C@H]1C[C@H](N2C=[NH+][C@@H]3C(N)=NC=N[C@@H]32)O[C@@H]1C[OH2+],CCO[P@](=O)(O)O[C@H]1C[C@H](N2C=[NH+][C@@H]3C(N)=NC=[NH+][C@@H]32)O[C@@H]1CO,CCO[P@](=O)(O)O[C@H]1C[C@H](N2C=N[C@@H]3C(N)=[NH+]C=[NH+][C@@H]32)O[C@@H]1CO	CCO[P@@](O)(=[OH+])O[C@H]1C[C@H](N2C=N[C@@H]3C(N)=NC=N[C@@H]32)O[C@@H]1CO,CCO[P@](=O)([O-])O[C@H]1C[C@H](N2C=N[C@@H]3C(N)=[NH+]C=[NH+][C@@H]32)O[C@@H]1CO,CCO[P@](=O)([O-])O[C@H]1C[C@H](N2C=[NH+][C@@H]3C(N)=[NH+]C=N[C@@H]32)O[C@@H]1CO,CCO[P@](=O)(O)O[C@H]1C[C@H](N2C=N[C@@H]3C(N)=NC=[NH+][C@@H]32)O[C@@H]1CO,CCO[P@](=O)([O-])O[C@H]1C[C@H](N2C=[NH+][C@@H]3C(N)=NC=[NH+][C@@H]32)O[C@@H]1CO,CCO[P@](=O)(O)O[C@H]1C[C@H](N2C=N[C@@H]3C(N)=NC=N[C@@H]32)O[C@@H]1C[OH2+],CCO[P@](=O)(O)O[C@H]1C[C@H](N2C=N[C@@H]3C(N)=[NH+]C=N[C@@H]32)O[C@@H]1CO,CCO[P@](=O)(O)O[C@H]1C[C@H](N2C=[NH+][C@@H]3C(N)=NC=N[C@@H]32)O[C@@H]1CO	mol29947	CCOP(=O)(O)O[C@H]1C[C@H](N2C=NC3C(N)=NC=NC32)O[C@@H]1CO
5.2	AttenGpKa training set	1	0	C[C@@H]1COc2c([NH+]3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,C[C@@H]1COc2c([NH+]3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23,C[C@@H]1COc2c(N3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23	C[C@@H]1COc2c([NH+]3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23,C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,C[C@@H]1COc2c(N3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23	mol67	CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
6.22	AttenGpKa training set	1	0	C[C@@H]1COc2c([NH+]3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,C[C@@H]1COc2c([NH+]3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23,C[C@@H]1COc2c(N3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23	C[C@@H]1COc2c([NH+]3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23,C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,C[C@@H]1COc2c(N3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23	mol67	CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
7.81	AttenGpKa training set	0	-1	C[C@@H]1COc2c([NH+]3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23,C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,C[C@@H]1COc2c(N3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23	C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23	mol67	CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
2.82	AttenGpKa training set	2	1	CCC[NH+](CCC)c1ccc(/C=C/C2=[N+](C)c3ccccc3C2(C)C)cc1	CCCN(CCC)c1ccc(/C=C/C2=[N+](C)c3ccccc3C2(C)C)cc1	mol29948	CCCN(CCC)c1ccc(/C=C/C2=[N+](C)c3ccccc3C2(C)C)cc1
5.51	AttenGpKa training set	1	0	CN1COc2c([NH+]3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23,CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[NH+]4C)CC1,CN1CCN(c2c(F)cc3c(=O)c(C(O)=[OH+])cn4c3c2OCN4C)CC1,CN1CC[NH+](c2c(F)cc3c(=O)c(C(=O)[O-])cn4c3c2OC[NH+]4C)CC1,C[NH+]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn4c3c2OC[NH+]4C)CC1,CN1CC[NH+](c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCN4C)CC1,CN1COc2c(N3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,CN1CCN(c2c(F)cc3c(=[OH+])c(C(=O)O)cn4c3c2OCN4C)CC1	CN1COc2c(N3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23,CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCN4C)CC1,CN1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn4c3c2OC[NH+]4C)CC1,CN1CC[NH+](c2c(F)cc3c(=O)c(C(=O)[O-])cn4c3c2OCN4C)CC1	mol29951	CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCN4C)CC1
0.3	AttenGpKa training set	2	1	[NH3+]c1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,[NH3+]c1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1,[NH3+]c1nc2c([nH+]cn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1	[NH3+]c1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,[NH3+]c1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc2c([nH+]cn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH3+]c1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,[NH3+]c1nc2c([nH+]cn2[C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1	mol11468	Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
2.48	AttenGpKa training set	1	0	[NH3+]c1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,[NH3+]c1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc2c([nH+]cn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH3+]c1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,[NH3+]c1nc2c([nH+]cn2[C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1	[NH3+]c1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH3+]c1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,Nc1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc2c([nH+]cn2[C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH3+]c1nc2c([nH+]cn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	mol11468	Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
6.25	AttenGpKa training set	-1	-2	Nc1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,[NH3+]c1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c([nH+]cn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1	Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	mol11468	Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
9.49	AttenGpKa training set	-2	-3	Nc1cc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]2O)c(=O)[n-]1,Nc1cc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1,[NH-]c1cc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1cc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2[O-])c(=O)[n-]1,Nc1cc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2[O-])c(=O)[nH]1,Nc1cc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1cc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1,Nc1cc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])O)[C@@H]([O-])[C@H]2O)c(=O)[nH]1,[NH-]c1cc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[n-]1,[NH-]c1cc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]2O)c(=O)[nH]1,[NH-]c1cc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2[O-])c(=O)[nH]1	[NH-]c1cc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2[O-])c(=O)[n-]1,Nc1cc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,[NH-]c1cc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH-]c1cc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1,[NH-]c1cc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])O)[C@@H]([O-])[C@H]2O)c(=O)[nH]1,Nc1cc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]2[O-])c(=O)[n-]1,[NH-]c1cc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]2O)c(=O)[n-]1,Nc1cc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])O)[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1,Nc1cc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H]([O-])[C@H]2O)c(=O)[nH]1,[NH-]c1cc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1,Nc1cc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2[O-])c(=O)[n-]1,Nc1cc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2[O-])c(=O)[nH]1,Nc1cc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])O)[C@@H]([O-])[C@H]2O)c(=O)[n-]1,[NH-]c1cc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2[O-])c(=O)[nH]1	mol29952	Nc1cc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
2.81	AttenGpKa training set	1	0	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccc(O)cc3)[C@H]2SC1	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccc([O-])cc3)[C@H]2SC1,CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccc(O)cc3)[C@H]2SC1	mol2585	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1
7.58	AttenGpKa training set	0	-1	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccc([O-])cc3)[C@H]2SC1,CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccc(O)cc3)[C@H]2SC1	CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccc([O-])cc3)[C@H]2SC1,CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc([O-])cc3)[C@H]2SC1	mol2585	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1
2.93	AttenGpKa training set	1	0	CC[C@@]1([OH2+])C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1,CC[C@@]1(O)C(=[OH+])OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=[OH+])Cc2cc3cc(O)ccc3nc2-1,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3[nH+]c2-1	CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc([O-])ccc3[nH+]c2-1,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1	mol29953	CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1
8.93	AttenGpKa training set	0	-1	CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc([O-])ccc3[nH+]c2-1,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1	CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc([O-])ccc3nc2-1,CC[C@@]1([O-])C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1	mol29953	CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1
9.45	AttenGpKa training set	-1	-2	CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc([O-])ccc3nc2-1,CC[C@@]1([O-])C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1	CC[C@@]1([O-])C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc([O-])ccc3nc2-1	mol29953	CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1
2.78	AttenGpKa training set	0	-1	C[C@H](Oc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O	C[C-](Oc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,C[C@H](Oc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-],C[C@H](Oc1ccccc1)C(=O)[N-][C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O	mol29954	CC(Oc1ccccc1)C(=O)N[C@@H]1C(=O)N2C1SC(C)(C)[C@@H]2C(=O)O
3.83	AttenGpKa training set	0	-1	CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1,CCCCNc1cc(C(=O)[O-])cc(S([NH3+])(=O)=O)c1Oc1ccccc1,CCCC[NH2+]c1cc(C(=O)[O-])cc(S(N)(=O)=O)c1Oc1ccccc1	CCCCNc1cc(C(=O)[O-])cc(S(N)(=O)=O)c1Oc1ccccc1,CCCCNc1cc(C(=O)O)cc(S([NH-])(=O)=O)c1Oc1ccccc1	mol367	CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1
5.87	AttenGpKa training set	1	0	O=C1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@@H](c1ccccc1)[NH+]1CCC[C@H]21	O=C1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@@H](c1ccccc1)N1CCC[C@H]21	mol274	O=C1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@@H](c1ccccc1)N1CCC[C@H]21
5.63	AttenGpKa training set	1	0	O=C1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccccc1)[NH+]1CCC[C@@H]21	O=C1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccccc1)N1CCC[C@@H]21	mol273	O=C1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccccc1)N1CCC[C@@H]21
5.87	AttenGpKa training set	1	0	O=C1[C@H]2[C@@H](C(=[OH+])N1Cc1ccc(F)cc1)[C@H]1CCCN1[C@H]2c1ccccc1,O=C1[C@@H]2[C@H](C(=[OH+])N1Cc1ccc(F)cc1)[C@H](c1ccccc1)N1CCC[C@H]21,O=C1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccccc1)[NH+]1CCC[C@H]21	O=C1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccccc1)N1CCC[C@H]21	mol29955	O=C1C2C(C(=O)N1Cc1ccc(F)cc1)C(c1ccccc1)N1CCCC21
9.7	AttenGpKa training set	0	-1	Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N[C@@H]1C	Cc1ccccc1N1C(=O)c2cc(S([NH-])(=O)=O)c(Cl)cc2N[C@@H]1C	mol16284	Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C
2.4	AttenGpKa training set	1	0	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H]([NH3+])c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H]([NH3+])c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H](NC(=O)[C@H]([NH3+])c3ccc([O-])cc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O	mol16295	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O
9.6	AttenGpKa training set	-2	-3	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc([O-])cc3)C(=O)N2[C@H]1C(=O)[O-]	CC1(C)S[C@@H]2[C@H]([N-]C(=O)[C@H](N)c3ccc([O-])cc3)C(=O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H]([N-]C(=O)[C-](N)c3ccc([O-])cc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H]([N-]C(=O)[C-](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H](NC(=O)[C-](N)c3ccc([O-])cc3)C(=O)N2[C@H]1C(=O)[O-]	mol16295	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O
10.5	AttenGpKa training set	0	-1	O=C(CN1CCCCC1)Nc1ncc(Cc2cccc3ccccc23)s1	O=C(CN1CCCCC1)[N-]c1ncc(Cc2cccc3ccccc23)s1	mol384	O=C(CN1CCCCC1)Nc1ncc(Cc2cccc3ccccc23)s1
0.44	AttenGpKa training set	2	1	O=C1NC(=O)[C@@H]2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H]([OH2+])[C@H]3[OH2+])[C@@H]2N1,O=C1NC(=[OH+])N[C@@H]2[C@H]1N=CN2[C@@H]1O[C@H](COP(O)(O)=[OH+])[C@@H](O)[C@H]1O,O=C1NC(=O)[C@@H]2[NH+]=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H]([OH2+])[C@H]3O)[C@@H]2N1,O=C1NC(=[OH+])N[C@@H]2[C@H]1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1[OH2+],O=C1NC(=O)[C@@H]2[NH+]=CN([C@@H]3O[C@H](COP(O)(O)=[OH+])[C@@H](O)[C@H]3O)[C@@H]2N1,O=C1NC(=[OH+])[C@@H]2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H]([OH2+])[C@H]3O)[C@@H]2N1,O=C1NC(=O)[C@@H]2[NH+]=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3[OH2+])[C@@H]2N1,O=C1NC(=[OH+])[C@@H]2N=CN([C@@H]3O[C@H](COP(O)(O)=[OH+])[C@@H](O)[C@H]3O)[C@@H]2N1,O=C1NC(=[OH+])[C@@H]2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3[OH2+])[C@@H]2N1,O=P(O)(O)OC[C@H]1O[C@@H](N2C=N[C@H]3C(=[OH+])NC(=[OH+])N[C@H]32)[C@H](O)[C@@H]1O,O=C1NC(=[OH+])N[C@@H]2[C@H]1[NH+]=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,O=C1NC(=[OH+])N[C@@H]2[C@H]1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H]([OH2+])[C@H]1O,O=C1NC(=O)[C@@H]2N=CN([C@@H]3O[C@H](COP(O)(O)=[OH+])[C@@H](O)[C@H]3[OH2+])[C@@H]2N1,O=C1NC(=[OH+])[C@@H]2[NH+]=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)[C@@H]2N1,O=C1NC(=O)[C@@H]2N=CN([C@@H]3O[C@H](COP(O)(O)=[OH+])[C@@H]([OH2+])[C@H]3O)[C@@H]2N1	O=C1NC(=O)[C@@H]2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3[OH2+])[C@@H]2N1,O=C1NC(=O)[C@@H]2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H]([OH2+])[C@H]3O)[C@@H]2N1,O=C1NC(=[OH+])N[C@@H]2[C@H]1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,O=C1NC(=[OH+])[C@@H]2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)[C@@H]2N1,O=C1NC(=O)[C@@H]2N=CN([C@@H]3O[C@H](COP(O)(O)=[OH+])[C@@H](O)[C@H]3O)[C@@H]2N1,O=C1NC(=O)[C@@H]2[NH+]=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)[C@@H]2N1	mol29957	O=C1NC(=O)C2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)C2N1
0.97	AttenGpKa training set	2	1	O=C1NC(=O)[C@@H]2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H]([OH2+])[C@H]3[OH2+])[C@@H]2N1,O=C1NC(=[OH+])N[C@@H]2[C@H]1N=CN2[C@@H]1O[C@H](COP(O)(O)=[OH+])[C@@H](O)[C@H]1O,O=C1NC(=O)[C@@H]2[NH+]=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H]([OH2+])[C@H]3O)[C@@H]2N1,O=C1NC(=[OH+])N[C@@H]2[C@H]1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1[OH2+],O=C1NC(=O)[C@@H]2[NH+]=CN([C@@H]3O[C@H](COP(O)(O)=[OH+])[C@@H](O)[C@H]3O)[C@@H]2N1,O=C1NC(=[OH+])[C@@H]2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H]([OH2+])[C@H]3O)[C@@H]2N1,O=C1NC(=O)[C@@H]2[NH+]=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3[OH2+])[C@@H]2N1,O=C1NC(=[OH+])[C@@H]2N=CN([C@@H]3O[C@H](COP(O)(O)=[OH+])[C@@H](O)[C@H]3O)[C@@H]2N1,O=C1NC(=[OH+])[C@@H]2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3[OH2+])[C@@H]2N1,O=P(O)(O)OC[C@H]1O[C@@H](N2C=N[C@H]3C(=[OH+])NC(=[OH+])N[C@H]32)[C@H](O)[C@@H]1O,O=C1NC(=[OH+])N[C@@H]2[C@H]1[NH+]=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,O=C1NC(=[OH+])N[C@@H]2[C@H]1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H]([OH2+])[C@H]1O,O=C1NC(=O)[C@@H]2N=CN([C@@H]3O[C@H](COP(O)(O)=[OH+])[C@@H](O)[C@H]3[OH2+])[C@@H]2N1,O=C1NC(=[OH+])[C@@H]2[NH+]=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)[C@@H]2N1,O=C1NC(=O)[C@@H]2N=CN([C@@H]3O[C@H](COP(O)(O)=[OH+])[C@@H]([OH2+])[C@H]3O)[C@@H]2N1	O=C1NC(=O)[C@@H]2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3[OH2+])[C@@H]2N1,O=C1NC(=O)[C@@H]2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H]([OH2+])[C@H]3O)[C@@H]2N1,O=C1NC(=[OH+])N[C@@H]2[C@H]1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,O=C1NC(=[OH+])[C@@H]2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)[C@@H]2N1,O=C1NC(=O)[C@@H]2N=CN([C@@H]3O[C@H](COP(O)(O)=[OH+])[C@@H](O)[C@H]3O)[C@@H]2N1,O=C1NC(=O)[C@@H]2[NH+]=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)[C@@H]2N1	mol29957	O=C1NC(=O)C2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)C2N1
5.3	AttenGpKa training set	0	-1	O=C1NC(=O)[C@@H]2[NH+]=CN([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]3O)[C@@H]2N1,O=C1NC(=O)[C@@H]2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)[C@@H]2N1	O=C1NC(=O)[C@@H]2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]3O)[C@@H]2N1,O=C1[N-]C(=O)[C@@H]2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)[C@@H]2N1,O=C1NC(=O)[C@@H]2N=CN([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]3O)[C@@H]2N1,O=C1[N-][C@@H]2[C@@H](N=CN2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C(=O)N1,O=C1NC(=O)[C@@H]2[NH+]=CN([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)[C@@H]2N1,O=C1NC(=O)[C@@H]2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3[O-])[C@@H]2N1	mol29957	O=C1NC(=O)C2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)C2N1
12.0	AttenGpKa training set	-3	-4	O=C1[N-]C(=O)[C@@H]2N=CN([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)[C@@H]2N1,O=C1[N-][C@@H]2[C@@H](N=CN2[C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2[O-])C(=O)N1,O=C1[N-]C(=O)[C@@H]2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]3O)[C@@H]2[N-]1,O=C1NC(=O)[C@@H]2N=CN([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H]([O-])[C@H]3O)[C@@H]2N1,O=C1[N-]C(=O)[C@@H]2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3[O-])[C@@H]2[N-]1,O=C1[N-][C@@H]2[C@@H](N=CN2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)C(=O)N1,O=C1[N-][C@@H]2[C@@H](N=CN2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]2[O-])C(=O)N1,O=C1[N-]C(=O)[C@@H]2N=CN([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]3O)[C@@H]2[N-]1,O=C1NC(=O)[C@@H]2N=CN([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3[O-])[C@@H]2N1,O=C1[N-]C(=O)[C@@H]2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]3[O-])[C@@H]2N1,O=C1[N-]C(=O)[C@@H]2N=CN([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]3[O-])[C@@H]2N1,O=C1[N-][C@@H]2[C@@H](N=CN2[C@@H]2O[C@H](COP(=O)([O-])O)[C@@H]([O-])[C@H]2O)C(=O)N1,O=C1[N-]C(=O)[C@@H]2N=CN([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H]([O-])[C@H]3O)[C@@H]2N1,O=C1NC(=O)[C@@H]2N=CN([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H]([O-])[C@H]3[O-])[C@@H]2N1	O=C1[N-]C(=O)[C@@H]2N=CN([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]3[O-])[C@@H]2[N-]1,O=C1[N-][C@@H]2[C@@H](N=CN2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2[O-])C(=O)N1,O=C1[N-]C(=O)[C@@H]2N=CN([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)[C@@H]2[N-]1,O=C1NC(=O)[C@@H]2N=CN([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H]([O-])[C@H]3[O-])[C@@H]2N1,O=C1[N-]C(=O)[C@@H]2N=CN([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3[O-])[C@@H]2N1,O=C1[N-][C@@H]2[C@@H](N=CN2[C@@H]2O[C@H](COP(=O)([O-])O)[C@@H]([O-])[C@H]2[O-])C(=O)N1,O=C1[N-]C(=O)[C@@H]2N=CN([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H]([O-])[C@H]3O)[C@@H]2[N-]1,O=C1[N-][C@@H]2[C@@H](N=CN2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H]([O-])[C@H]2O)C(=O)N1,O=C1[N-]C(=O)[C@@H]2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]3[O-])[C@@H]2[N-]1,O=C1[N-]C(=O)[C@@H]2N=CN([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H]([O-])[C@H]3O)[C@@H]2N1,O=C1[N-]C(=O)[C@@H]2N=CN([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H]([O-])[C@H]3[O-])[C@@H]2N1	mol29957	O=C1NC(=O)C2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)C2N1
9.65	AttenGpKa training set	-1	-2	CCO[P@@](=O)([O-])O[C@H]1[C@@H](O)[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO,CCO[P@@](=O)(O)O[C@H]1[C@@H](O)[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1C[O-],CCO[P@@](=O)(O)O[C@H]1[C@@H](O)[C@H](n2cc(C)c(=O)[n-]c2=O)O[C@@H]1CO,CCO[P@@](=O)(O)O[C@H]1[C@@H]([O-])[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO	CCO[P@@](=O)(O)O[C@H]1[C@@H]([O-])[C@H](n2cc(C)c(=O)[n-]c2=O)O[C@@H]1CO,CCO[P@@](=O)([O-])O[C@H]1[C@@H](O)[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1C[O-],CCO[P@@](=O)(O)O[C@H]1[C@@H]([O-])[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1C[O-],CCO[P@@](=O)([O-])O[C@H]1[C@@H]([O-])[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO,CCO[P@@](=O)([O-])O[C@H]1[C@@H](O)[C@H](n2cc(C)c(=O)[n-]c2=O)O[C@@H]1CO,CCO[P@@](=O)(O)O[C@H]1[C@@H](O)[C@H](n2cc(C)c(=O)[n-]c2=O)O[C@@H]1C[O-]	mol29958	CCOP(=O)(O)O[C@H]1[C@@H](O)[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO
4.67	AttenGpKa training set	1	0	Cc1ccc(S(=O)(=O)Nc2ccc3[nH+]c(-c4cccn4C)[nH]c3c2)cc1,Cc1ccc(S(=O)(=O)[NH2+]c2ccc3nc(-c4cccn4C)[nH]c3c2)cc1	Cc1ccc(S(=O)(=O)Nc2ccc3nc(-c4cccn4C)[nH]c3c2)cc1	mol29959	Cc1ccc(S(=O)(=O)Nc2ccc3nc(-c4cccn4C)[nH]c3c2)cc1
8.75	AttenGpKa training set	0	-1	Cc1ccc(S(=O)(=O)Nc2ccc3nc(-c4cccn4C)[nH]c3c2)cc1	Cc1ccc(S(=O)(=O)[N-]c2ccc3nc(-c4cccn4C)[nH]c3c2)cc1,Cc1ccc(S(=O)(=O)Nc2ccc3nc(-c4cccn4C)[n-]c3c2)cc1	mol29959	Cc1ccc(S(=O)(=O)Nc2ccc3nc(-c4cccn4C)[nH]c3c2)cc1
2.69	AttenGpKa training set	1	0	[NH3+][C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1,N[C@@H](C(=O)N[C@@H]1C(=[OH+])N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1,N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(O)=[OH+])=C(Cl)CS[C@H]12)c1ccccc1,N[C@@H](C(=[OH+])N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1	N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1,[NH3+][C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Cl)CS[C@H]12)c1ccccc1	mol29961	N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1
7.38	AttenGpKa training set	0	-1	N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1,[NH3+][C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Cl)CS[C@H]12)c1ccccc1	N[C@@H](C(=O)[N-][C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1,N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Cl)CS[C@H]12)c1ccccc1,N[C-](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1	mol29961	N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1
6.42	AttenGpKa training set	1	0	C[NH+]1CC[NH+](c2c(F)cc3c(=O)c(C(=O)[O-])cn(CCF)c3c2F)CC1,CN1CC[NH+](c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1,C[NH+]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1	CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1,C[NH+]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(CCF)c3c2F)CC1,CN1CC[NH+](c2c(F)cc3c(=O)c(C(=O)[O-])cn(CCF)c3c2F)CC1	mol344	CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1
8.2	AttenGpKa training set	0	-1	CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1,C[NH+]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(CCF)c3c2F)CC1,CN1CC[NH+](c2c(F)cc3c(=O)c(C(=O)[O-])cn(CCF)c3c2F)CC1	CN1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(CCF)c3c2F)CC1	mol344	CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1
9.3	AttenGpKa training set	1	0	CC[NH+]1CCC[C@H]1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC,CCN1CCC[C@H]1CNC(=O)c1cc(S(=O)(=O)CC)c([NH3+])cc1OC	CCN1CCC[C@H]1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC	mol412	CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
5.8	AttenGpKa training set	1	0	CCOC(=O)c1ccc(OCCC2CCN(c3ccc(C)[nH+]n3)CC2)cc1,CCOC(=O)c1ccc(OCCC2CC[NH+](c3ccc(C)nn3)CC2)cc1,CCOC(=[OH+])c1ccc(OCCC2CCN(c3ccc(C)nn3)CC2)cc1,CCOC(=O)c1ccc(OCCC2CCN(c3ccc(C)n[nH+]3)CC2)cc1	CCOC(=O)c1ccc(OCCC2CCN(c3ccc(C)nn3)CC2)cc1	mol29962	CCOC(=O)c1ccc(OCCC2CCN(c3ccc(C)nn3)CC2)cc1
4.02	AttenGpKa training set	0	-1	N#Cc1cc(I)c(O)c(I)c1	N#Cc1cc(I)c([O-])c(I)c1	mol10279	N#Cc1cc(I)c(O)c(I)c1
6.84	AttenGpKa training set	1	0	O=c1n(CCCN2CC[NH+](c3cccc(Cl)c3)CC2)nc2ccccn12,O=c1n(CCC[NH+]2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12,O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)[nH+]c2ccccn12	O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12	mol161	O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12
8.71	AttenGpKa training set	1	0	CC/C(=C(\c1ccccc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1	CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1	mol391	CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
4.16	AttenGpKa training set	0	-1	CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C/c1ccc(S(C)(=O)=O)cc1	CC1=C(CC(=O)[O-])c2cc(F)ccc2/C1=C/c1ccc(S(C)(=O)=O)cc1	mol29963	CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C/c1ccc(S(C)(=O)=O)cc1
7.52	AttenGpKa training set	-2	-3	O=C([O-])c1cccc(/N=N/c2cc(S(=O)(=O)[O-])c3cccnc3c2O)c1,O=C([O-])c1cccc(/[NH+]=N/c2cc(S(=O)(=O)[O-])c3cccnc3c2[O-])c1,O=C([O-])c1cccc(/N=[NH+]/c2cc(S(=O)(=O)[O-])c3cccnc3c2[O-])c1,O=C(O)c1cccc(/N=N/c2cc(S(=O)(=O)[O-])c3cccnc3c2[O-])c1,O=C([O-])c1cccc(/N=N/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2[O-])c1,O=C([O-])c1cccc(/N=N/c2cc(S(=O)(=O)O)c3cccnc3c2[O-])c1	O=C([O-])c1cccc(/N=N/c2cc(S(=O)(=O)[O-])c3cccnc3c2[O-])c1	mol29964	O=C(O)c1cccc(/N=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)c1
3.27	AttenGpKa training set	0	-1	O=C([O-])c1cccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2[O-])c1,O=C(O)c1cccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2[O-])c1,O=C(O)c1cccc(/N=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)c1,O=C([O-])c1cccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])c1,O=C([O-])c1cccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2O)c1,O=C([O-])c1cccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])c1,O=C(O)c1cccc(/N=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])c1,O=C([O-])c1cccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)[O-])c3cccnc3c2O)c1,O=C(O)c1cccc(/N=N/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2O)c1,O=C(O)c1cccc(/N=[NH+]/c2cc(S(=O)(=O)[O-])c3cccnc3c2O)c1,O=C(O)c1cccc(/N=[NH+]/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2[O-])c1,O=C(O)c1cccc(/[NH+]=N/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2[O-])c1,O=C(O)c1cccc(/[NH+]=N/c2cc(S(=O)(=O)[O-])c3cccnc3c2O)c1,O=C(O)c1cccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3cccnc3c2[O-])c1,O=C([O-])c1cccc(/N=[NH+]/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2O)c1,O=C(O)c1cccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)[O-])c3cccnc3c2[O-])c1,O=C([O-])c1cccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)c1,O=C([O-])c1cccc(/N=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2O)c1,O=C([O-])c1cccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2[O-])c1,O=C([O-])c1cccc(/[NH+]=N/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2O)c1	O=C(O)c1cccc(/N=N/c2cc(S(=O)(=O)O)c3cccnc3c2[O-])c1,O=C([O-])c1cccc(/[NH+]=N/c2cc(S(=O)(=O)[O-])c3cccnc3c2O)c1,O=C(O)c1cccc(/N=[NH+]/c2cc(S(=O)(=O)[O-])c3cccnc3c2[O-])c1,O=C([O-])c1cccc(/N=[NH+]/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2[O-])c1,O=C([O-])c1cccc(/N=[NH+]/c2cc(S(=O)(=O)[O-])c3cccnc3c2O)c1,O=C(O)c1cccc(/[NH+]=N/c2cc(S(=O)(=O)[O-])c3cccnc3c2[O-])c1,O=C([O-])c1cccc(/[NH+]=N/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2[O-])c1,O=C([O-])c1cccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2[O-])c1,O=C([O-])c1cccc(/N=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)c1,O=C([O-])c1cccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)[O-])c3cccnc3c2[O-])c1,O=C(O)c1cccc(/N=N/c2cc(S(=O)(=O)[O-])c3cccnc3c2O)c1,O=C(O)c1cccc(/N=N/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2[O-])c1,O=C([O-])c1cccc(/N=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])c1,O=C([O-])c1cccc(/N=N/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2O)c1,O=C([O-])c1cccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3cccnc3c2[O-])c1	mol29964	O=C(O)c1cccc(/N=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)c1
2.34	AttenGpKa training set	1	0	O=C(O)c1cccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2O)c1,O=C(O)c1cccc(/N=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2O)c1,O=C([O-])c1cccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2O)c1,O=C(O)c1cccc(/N=[NH+]/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2O)c1,O=C(O)c1cccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])c1,O=C([O-])c1cccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2O)c1,O=C(O)c1cccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)c1,O=C([O-])c1cccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])c1,O=S(=O)(O)c1cc(/N=N/c2cccc(C(O)=[OH+])c2)c(O)c2ncccc12,O=C(O)c1cccc(/[NH+]=N/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2O)c1,O=C([O-])c1cccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2O)c1,O=C(O)c1cccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2[O-])c1,O=C([O-])c1cccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2O)c1,O=C(O)c1cccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])c1,O=C(O)c1cccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)[O-])c3cccnc3c2O)c1,O=C(O)c1cccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2[O-])c1	O=C([O-])c1cccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2[O-])c1,O=C(O)c1cccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2[O-])c1,O=C(O)c1cccc(/N=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)c1,O=C([O-])c1cccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])c1,O=C([O-])c1cccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2O)c1,O=C([O-])c1cccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])c1,O=C(O)c1cccc(/N=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])c1,O=C([O-])c1cccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)[O-])c3cccnc3c2O)c1,O=C(O)c1cccc(/N=N/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2O)c1,O=C(O)c1cccc(/N=[NH+]/c2cc(S(=O)(=O)[O-])c3cccnc3c2O)c1,O=C(O)c1cccc(/N=[NH+]/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2[O-])c1,O=C(O)c1cccc(/[NH+]=N/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2[O-])c1,O=C(O)c1cccc(/[NH+]=N/c2cc(S(=O)(=O)[O-])c3cccnc3c2O)c1,O=C(O)c1cccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3cccnc3c2[O-])c1,O=C([O-])c1cccc(/N=[NH+]/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2O)c1,O=C(O)c1cccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)[O-])c3cccnc3c2[O-])c1,O=C([O-])c1cccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)c1,O=C([O-])c1cccc(/N=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2O)c1,O=C([O-])c1cccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2[O-])c1,O=C([O-])c1cccc(/[NH+]=N/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2O)c1	mol29964	O=C(O)c1cccc(/N=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)c1
7.46	AttenGpKa training set	-2	-3	O=C([O-])c1ccc(/[NH+]=N/c2cc(S(=O)(=O)[O-])c3cccnc3c2[O-])cc1,O=C([O-])c1ccc(/N=[NH+]/c2cc(S(=O)(=O)[O-])c3cccnc3c2[O-])cc1,O=C([O-])c1ccc(/N=N/c2cc(S(=O)(=O)O)c3cccnc3c2[O-])cc1,O=C([O-])c1ccc(/N=N/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2[O-])cc1,O=C([O-])c1ccc(/N=N/c2cc(S(=O)(=O)[O-])c3cccnc3c2O)cc1,O=C(O)c1ccc(/N=N/c2cc(S(=O)(=O)[O-])c3cccnc3c2[O-])cc1	O=C([O-])c1ccc(/N=N/c2cc(S(=O)(=O)[O-])c3cccnc3c2[O-])cc1	mol29965	O=C(O)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)cc1
3.04	AttenGpKa training set	1	0	O=C(O)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2O)cc1,O=C(O)c1ccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2O)cc1,O=C([O-])c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])cc1,O=C(O)c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)[O-])c3cccnc3c2O)cc1,O=S(=O)(O)c1cc(/N=N/c2ccc(C(O)=[OH+])cc2)c(O)c2ncccc12,O=C(O)c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2[O-])cc1,O=C(O)c1ccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])cc1,O=C([O-])c1ccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2O)cc1,O=C(O)c1ccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)cc1,O=C(O)c1ccc(/[NH+]=N/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2O)cc1,O=C(O)c1ccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])cc1,O=C([O-])c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2O)cc1,O=C([O-])c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2O)cc1,O=C([O-])c1ccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2O)cc1,O=C(O)c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2[O-])cc1,O=C(O)c1ccc(/N=[NH+]/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2O)cc1	O=C([O-])c1ccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2O)cc1,O=C(O)c1ccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3cccnc3c2[O-])cc1,O=C(O)c1ccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2[O-])cc1,O=C(O)c1ccc(/N=[NH+]/c2cc(S(=O)(=O)[O-])c3cccnc3c2O)cc1,O=C([O-])c1ccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])cc1,O=C(O)c1ccc(/N=N/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2O)cc1,O=C([O-])c1ccc(/N=[NH+]/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2O)cc1,O=C(O)c1ccc(/[NH+]=N/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2[O-])cc1,O=C(O)c1ccc(/[NH+]=N/c2cc(S(=O)(=O)[O-])c3cccnc3c2O)cc1,O=C(O)c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)[O-])c3cccnc3c2[O-])cc1,O=C([O-])c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2[O-])cc1,O=C([O-])c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2[O-])cc1,O=C([O-])c1ccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)cc1,O=C(O)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)cc1,O=C([O-])c1ccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])cc1,O=C([O-])c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2O)cc1,O=C(O)c1ccc(/N=[NH+]/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2[O-])cc1,O=C([O-])c1ccc(/[NH+]=N/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2O)cc1,O=C(O)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])cc1,O=C([O-])c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)[O-])c3cccnc3c2O)cc1	mol29965	O=C(O)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)cc1
2.82	AttenGpKa training set	1	0	O=C(O)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2O)cc1,O=C(O)c1ccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2O)cc1,O=C([O-])c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])cc1,O=C(O)c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)[O-])c3cccnc3c2O)cc1,O=S(=O)(O)c1cc(/N=N/c2ccc(C(O)=[OH+])cc2)c(O)c2ncccc12,O=C(O)c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2[O-])cc1,O=C(O)c1ccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])cc1,O=C([O-])c1ccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2O)cc1,O=C(O)c1ccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)cc1,O=C(O)c1ccc(/[NH+]=N/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2O)cc1,O=C(O)c1ccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])cc1,O=C([O-])c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2O)cc1,O=C([O-])c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2O)cc1,O=C([O-])c1ccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2O)cc1,O=C(O)c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2[O-])cc1,O=C(O)c1ccc(/N=[NH+]/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2O)cc1	O=C([O-])c1ccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2O)cc1,O=C(O)c1ccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3cccnc3c2[O-])cc1,O=C(O)c1ccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2[O-])cc1,O=C(O)c1ccc(/N=[NH+]/c2cc(S(=O)(=O)[O-])c3cccnc3c2O)cc1,O=C([O-])c1ccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])cc1,O=C(O)c1ccc(/N=N/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2O)cc1,O=C([O-])c1ccc(/N=[NH+]/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2O)cc1,O=C(O)c1ccc(/[NH+]=N/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2[O-])cc1,O=C(O)c1ccc(/[NH+]=N/c2cc(S(=O)(=O)[O-])c3cccnc3c2O)cc1,O=C(O)c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)[O-])c3cccnc3c2[O-])cc1,O=C([O-])c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2[O-])cc1,O=C([O-])c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2[O-])cc1,O=C([O-])c1ccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)cc1,O=C(O)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)cc1,O=C([O-])c1ccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])cc1,O=C([O-])c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2O)cc1,O=C(O)c1ccc(/N=[NH+]/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2[O-])cc1,O=C([O-])c1ccc(/[NH+]=N/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2O)cc1,O=C(O)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])cc1,O=C([O-])c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)[O-])c3cccnc3c2O)cc1	mol29965	O=C(O)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)cc1
9.11	AttenGpKa training set	-2	-3	O=C([O-])c1ccccc1/N=[NH+]/c1cc(S(=O)(=O)[O-])c2cccnc2c1[O-],O=C([O-])c1ccccc1/[NH+]=N/c1cc(S(=O)(=O)[O-])c2cccnc2c1[O-],O=C(O)c1ccccc1/N=N/c1cc(S(=O)(=O)[O-])c2cccnc2c1[O-],O=C([O-])c1ccccc1/N=N/c1cc(S(=O)(=O)[O-])c2cccnc2c1O,O=C([O-])c1ccccc1/N=N/c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1[O-],O=C([O-])c1ccccc1/N=N/c1cc(S(=O)(=O)O)c2cccnc2c1[O-]	O=C([O-])c1ccccc1/N=N/c1cc(S(=O)(=O)[O-])c2cccnc2c1[O-]	mol29966	O=C(O)c1ccccc1/N=N/c1cc(S(=O)(=O)O)c2cccnc2c1O
3.94	AttenGpKa training set	0	-1	O=C(O)c1ccccc1/[NH+]=N/c1cc(S(=O)(=O)O)c2cccnc2c1[O-],O=C([O-])c1ccccc1/N=[NH+]/c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1O,O=C(O)c1ccccc1/[NH+]=N/c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1[O-],O=C([O-])c1ccccc1/N=[NH+]/c1cc(S(=O)(=O)O)c2cccnc2c1O,O=C(O)c1ccccc1/N=N/c1cc(S(=O)(=O)O)c2ccc[nH+]c2c1[O-],O=C([O-])c1ccccc1/N=[NH+]/c1cc(S(=O)(=O)O)c2ccc[nH+]c2c1[O-],O=C(O)c1ccccc1/N=N/c1cc(S(=O)(=O)O)c2cccnc2c1O,O=C([O-])c1ccccc1/[NH+]=[NH+]/c1cc(S(=O)(=O)O)c2cccnc2c1[O-],O=C([O-])c1ccccc1/N=N/c1cc(S(=O)(=O)O)c2ccc[nH+]c2c1O,O=C(O)c1ccccc1/N=N/c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1O,O=C([O-])c1ccccc1/[NH+]=N/c1cc(S(=O)(=O)O)c2ccc[nH+]c2c1[O-],O=C([O-])c1ccccc1/[NH+]=N/c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1O,O=C(O)c1ccccc1/N=[NH+]/c1cc(S(=O)(=O)[O-])c2cccnc2c1O,O=C([O-])c1ccccc1/[NH+]=[NH+]/c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1[O-],O=C(O)c1ccccc1/[NH+]=[NH+]/c1cc(S(=O)(=O)[O-])c2cccnc2c1[O-],O=C([O-])c1ccccc1/[NH+]=[NH+]/c1cc(S(=O)(=O)[O-])c2cccnc2c1O,O=C(O)c1ccccc1/N=[NH+]/c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1[O-],O=C(O)c1ccccc1/[NH+]=N/c1cc(S(=O)(=O)[O-])c2cccnc2c1O,O=C([O-])c1ccccc1/[NH+]=N/c1cc(S(=O)(=O)O)c2cccnc2c1O,O=C(O)c1ccccc1/N=[NH+]/c1cc(S(=O)(=O)O)c2cccnc2c1[O-]	O=C([O-])c1ccccc1/N=[NH+]/c1cc(S(=O)(=O)[O-])c2cccnc2c1O,O=C(O)c1ccccc1/[NH+]=N/c1cc(S(=O)(=O)[O-])c2cccnc2c1[O-],O=C([O-])c1ccccc1/N=N/c1cc(S(=O)(=O)O)c2ccc[nH+]c2c1[O-],O=C(O)c1ccccc1/N=[NH+]/c1cc(S(=O)(=O)[O-])c2cccnc2c1[O-],O=C([O-])c1ccccc1/[NH+]=N/c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1[O-],O=C([O-])c1ccccc1/N=[NH+]/c1cc(S(=O)(=O)O)c2cccnc2c1[O-],O=C([O-])c1ccccc1/N=N/c1cc(S(=O)(=O)O)c2cccnc2c1O,O=C(O)c1ccccc1/N=N/c1cc(S(=O)(=O)[O-])c2cccnc2c1O,O=C(O)c1ccccc1/N=N/c1cc(S(=O)(=O)O)c2cccnc2c1[O-],O=C([O-])c1ccccc1/[NH+]=N/c1cc(S(=O)(=O)O)c2cccnc2c1[O-],O=C([O-])c1ccccc1/[NH+]=[NH+]/c1cc(S(=O)(=O)[O-])c2cccnc2c1[O-],O=C([O-])c1ccccc1/[NH+]=N/c1cc(S(=O)(=O)[O-])c2cccnc2c1O,O=C(O)c1ccccc1/N=N/c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1[O-],O=C([O-])c1ccccc1/N=[NH+]/c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1[O-],O=C([O-])c1ccccc1/N=N/c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1O	mol29966	O=C(O)c1ccccc1/N=N/c1cc(S(=O)(=O)O)c2cccnc2c1O
3.15	AttenGpKa training set	0	-1	O=C(O)c1ccccc1/[NH+]=N/c1cc(S(=O)(=O)O)c2cccnc2c1[O-],O=C([O-])c1ccccc1/N=[NH+]/c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1O,O=C(O)c1ccccc1/[NH+]=N/c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1[O-],O=C([O-])c1ccccc1/N=[NH+]/c1cc(S(=O)(=O)O)c2cccnc2c1O,O=C(O)c1ccccc1/N=N/c1cc(S(=O)(=O)O)c2ccc[nH+]c2c1[O-],O=C([O-])c1ccccc1/N=[NH+]/c1cc(S(=O)(=O)O)c2ccc[nH+]c2c1[O-],O=C(O)c1ccccc1/N=N/c1cc(S(=O)(=O)O)c2cccnc2c1O,O=C([O-])c1ccccc1/[NH+]=[NH+]/c1cc(S(=O)(=O)O)c2cccnc2c1[O-],O=C([O-])c1ccccc1/N=N/c1cc(S(=O)(=O)O)c2ccc[nH+]c2c1O,O=C(O)c1ccccc1/N=N/c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1O,O=C([O-])c1ccccc1/[NH+]=N/c1cc(S(=O)(=O)O)c2ccc[nH+]c2c1[O-],O=C([O-])c1ccccc1/[NH+]=N/c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1O,O=C(O)c1ccccc1/N=[NH+]/c1cc(S(=O)(=O)[O-])c2cccnc2c1O,O=C([O-])c1ccccc1/[NH+]=[NH+]/c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1[O-],O=C(O)c1ccccc1/[NH+]=[NH+]/c1cc(S(=O)(=O)[O-])c2cccnc2c1[O-],O=C([O-])c1ccccc1/[NH+]=[NH+]/c1cc(S(=O)(=O)[O-])c2cccnc2c1O,O=C(O)c1ccccc1/N=[NH+]/c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1[O-],O=C(O)c1ccccc1/[NH+]=N/c1cc(S(=O)(=O)[O-])c2cccnc2c1O,O=C([O-])c1ccccc1/[NH+]=N/c1cc(S(=O)(=O)O)c2cccnc2c1O,O=C(O)c1ccccc1/N=[NH+]/c1cc(S(=O)(=O)O)c2cccnc2c1[O-]	O=C([O-])c1ccccc1/N=[NH+]/c1cc(S(=O)(=O)[O-])c2cccnc2c1O,O=C(O)c1ccccc1/[NH+]=N/c1cc(S(=O)(=O)[O-])c2cccnc2c1[O-],O=C([O-])c1ccccc1/N=N/c1cc(S(=O)(=O)O)c2ccc[nH+]c2c1[O-],O=C(O)c1ccccc1/N=[NH+]/c1cc(S(=O)(=O)[O-])c2cccnc2c1[O-],O=C([O-])c1ccccc1/[NH+]=N/c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1[O-],O=C([O-])c1ccccc1/N=[NH+]/c1cc(S(=O)(=O)O)c2cccnc2c1[O-],O=C([O-])c1ccccc1/N=N/c1cc(S(=O)(=O)O)c2cccnc2c1O,O=C(O)c1ccccc1/N=N/c1cc(S(=O)(=O)[O-])c2cccnc2c1O,O=C(O)c1ccccc1/N=N/c1cc(S(=O)(=O)O)c2cccnc2c1[O-],O=C([O-])c1ccccc1/[NH+]=N/c1cc(S(=O)(=O)O)c2cccnc2c1[O-],O=C([O-])c1ccccc1/[NH+]=[NH+]/c1cc(S(=O)(=O)[O-])c2cccnc2c1[O-],O=C([O-])c1ccccc1/[NH+]=N/c1cc(S(=O)(=O)[O-])c2cccnc2c1O,O=C(O)c1ccccc1/N=N/c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1[O-],O=C([O-])c1ccccc1/N=[NH+]/c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1[O-],O=C([O-])c1ccccc1/N=N/c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1O	mol29966	O=C(O)c1ccccc1/N=N/c1cc(S(=O)(=O)O)c2cccnc2c1O
2.92	AttenGpKa training set	1	0	[O-]c1cccc(C[NH2+]c2[nH+]cnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1,[O-]c1cccc(C[NH2+]c2ncnc3c2[nH+]cn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1,OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(O)c4)[nH+]cnc32)[C@H](O)[C@@H]1O,[O-]c1cccc(CNc2[nH+]c[nH+]c3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1,[O-]c1cccc(CNc2[nH+]cnc3c2[nH+]cn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1,[O-]c1cccc(CNc2nc[nH+]c3c2[nH+]cn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1,OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(O)c4)ncnc32)[C@H](O)[C@@H]1[OH2+],OC[C@H]1O[C@@H](n2cnc3c([NH2+]Cc4cccc(O)c4)ncnc32)[C@H](O)[C@@H]1O,Oc1cccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](C[OH2+])[C@@H](O)[C@H]2O)c1,[O-]c1cccc(C[NH2+]c2nc[nH+]c3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1,OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(O)c4)nc[nH+]c32)[C@H](O)[C@@H]1O,OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(O)c4)ncnc32)[C@H]([OH2+])[C@@H]1O,OC[C@H]1O[C@@H](n2c[nH+]c3c(NCc4cccc(O)c4)ncnc32)[C@H](O)[C@@H]1O	[O-]c1cccc(CNc2nc[nH+]c3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1,[O-]c1cccc(CNc2[nH+]cnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1,[O-]c1cccc(C[NH2+]c2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1,[O-]c1cccc(CNc2ncnc3c2[nH+]cn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1,OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(O)c4)ncnc32)[C@H](O)[C@@H]1O	mol29967	OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(O)c4)ncnc32)[C@H](O)[C@@H]1O
3.04	AttenGpKa training set	1	0	[O-]c1ccccc1C[NH2+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4O)ncnc32)[C@H](O)[C@@H]1[OH2+],OC[C@H]1O[C@@H](n2cnc3c([NH2+]Cc4ccccc4O)ncnc32)[C@H](O)[C@@H]1O,OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4O)[nH+]cnc32)[C@H](O)[C@@H]1O,OC[C@H]1O[C@@H](n2c[nH+]c3c(NCc4ccccc4O)ncnc32)[C@H](O)[C@@H]1O,[O-]c1ccccc1C[NH2+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,[O-]c1ccccc1CNc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4O)nc[nH+]c32)[C@H](O)[C@@H]1O,[O-]c1ccccc1CNc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,[O-]c1ccccc1C[NH2+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,[O-]c1ccccc1CNc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4O)ncnc32)[C@H]([OH2+])[C@@H]1O,Oc1ccccc1CNc1ncnc2c1ncn2[C@@H]1O[C@H](C[OH2+])[C@@H](O)[C@H]1O	[O-]c1ccccc1CNc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,[O-]c1ccccc1CNc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4O)ncnc32)[C@H](O)[C@@H]1O,[O-]c1ccccc1C[NH2+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,[O-]c1ccccc1CNc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol29968	OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4O)ncnc32)[C@H](O)[C@@H]1O
1.0	AttenGpKa training set	3	2	CC[NH+](CC)CCC[NH2+]c1c2cc(C)ccc2[nH+]c2sc(SC)nc12,CC[NH+](CC)CCCNc1c2cc(C)ccc2[nH+]c2sc(SC)[nH+]c12,CCN(CC)CCC[NH2+]c1c2cc(C)ccc2[nH+]c2sc(SC)[nH+]c12,CC[NH+](CC)CCC[NH2+]c1c2cc(C)ccc2nc2sc(SC)[nH+]c12	CC[NH+](CC)CCCNc1c2cc(C)ccc2[nH+]c2sc(SC)nc12,CC[NH+](CC)CCCNc1c2cc(C)ccc2nc2sc(SC)[nH+]c12,CCN(CC)CCCNc1c2cc(C)ccc2[nH+]c2sc(SC)[nH+]c12,CCN(CC)CCC[NH2+]c1c2cc(C)ccc2[nH+]c2sc(SC)nc12,CC[NH+](CC)CCC[NH2+]c1c2cc(C)ccc2nc2sc(SC)nc12,CCN(CC)CCC[NH2+]c1c2cc(C)ccc2nc2sc(SC)[nH+]c12	mol17949	CCN(CC)CCCNc1c2cc(C)ccc2nc2sc(SC)nc12
5.3	AttenGpKa training set	2	1	CC[NH+](CC)CCCNc1c2cc(C)ccc2[nH+]c2sc(SC)nc12,CC[NH+](CC)CCCNc1c2cc(C)ccc2nc2sc(SC)[nH+]c12,CCN(CC)CCCNc1c2cc(C)ccc2[nH+]c2sc(SC)[nH+]c12,CCN(CC)CCC[NH2+]c1c2cc(C)ccc2[nH+]c2sc(SC)nc12,CC[NH+](CC)CCC[NH2+]c1c2cc(C)ccc2nc2sc(SC)nc12,CCN(CC)CCC[NH2+]c1c2cc(C)ccc2nc2sc(SC)[nH+]c12	CC[NH+](CC)CCCNc1c2cc(C)ccc2nc2sc(SC)nc12,CCN(CC)CCC[NH2+]c1c2cc(C)ccc2nc2sc(SC)nc12,CCN(CC)CCCNc1c2cc(C)ccc2nc2sc(SC)[nH+]c12,CCN(CC)CCCNc1c2cc(C)ccc2[nH+]c2sc(SC)nc12	mol17949	CCN(CC)CCCNc1c2cc(C)ccc2nc2sc(SC)nc12
7.9	AttenGpKa training set	1	0	CC[NH+](CC)CCCNc1c2cc(C)ccc2nc2sc(SC)nc12,CCN(CC)CCC[NH2+]c1c2cc(C)ccc2nc2sc(SC)nc12,CCN(CC)CCCNc1c2cc(C)ccc2nc2sc(SC)[nH+]c12,CCN(CC)CCCNc1c2cc(C)ccc2[nH+]c2sc(SC)nc12	CCN(CC)CCCNc1c2cc(C)ccc2nc2sc(SC)nc12	mol17949	CCN(CC)CCCNc1c2cc(C)ccc2nc2sc(SC)nc12
12.0	AttenGpKa training set	1	0	CC[NH+](CC)CCCNc1c2cc(C)ccc2nc2sc(SC)nc12,CCN(CC)CCC[NH2+]c1c2cc(C)ccc2nc2sc(SC)nc12,CCN(CC)CCCNc1c2cc(C)ccc2nc2sc(SC)[nH+]c12,CCN(CC)CCCNc1c2cc(C)ccc2[nH+]c2sc(SC)nc12	CCN(CC)CCCNc1c2cc(C)ccc2nc2sc(SC)nc12	mol17949	CCN(CC)CCCNc1c2cc(C)ccc2nc2sc(SC)nc12
7.63	AttenGpKa training set	0	-1	COCCCOc1ccnc(CS(=O)(=O)c2nc3ccccc3[nH]2)c1C	COCCCOc1ccnc(CS(=O)(=O)c2nc3ccccc3[n-]2)c1C,COCCCOc1ccnc([CH-]S(=O)(=O)c2nc3ccccc3[nH]2)c1C	mol29969	COCCCOc1ccnc(CS(=O)(=O)c2nc3ccccc3[nH]2)c1C
4.7	AttenGpKa training set	1	0	COCCCOc1ccnc(CS(=O)(=O)c2[nH]c3ccccc3[nH+]2)c1C,COCCCOc1cc[nH+]c(CS(=O)(=O)c2nc3ccccc3[nH]2)c1C,COCCCOc1ccnc(CS(=O)(=[OH+])c2nc3ccccc3[nH]2)c1C	COCCCOc1ccnc(CS(=O)(=O)c2nc3ccccc3[nH]2)c1C	mol29969	COCCCOc1ccnc(CS(=O)(=O)c2nc3ccccc3[nH]2)c1C
8.81	AttenGpKa training set	1	0	O=C(CCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1	O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1	mol74	O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
6.5	AttenGpKa training set	1	0	O=S(=O)(CC[NH+]1CC[C@H](Cc2ccccc2)[C@H](O)C1)c1ccc(O)cc1	O=S(=O)(CC[NH+]1CC[C@H](Cc2ccccc2)[C@H](O)C1)c1ccc([O-])cc1,O=S(=O)(CCN1CC[C@H](Cc2ccccc2)[C@H](O)C1)c1ccc(O)cc1	mol275	O=S(=O)(CCN1CC[C@H](Cc2ccccc2)[C@H](O)C1)c1ccc(O)cc1
6.5	AttenGpKa training set	1	0	O=S(=O)(CC[NH+]1CC[C@@H](Cc2ccccc2)[C@@H](O)C1)c1ccc(O)cc1,O=S(=O)(CCN1CC[C@@H](Cc2ccccc2)[C@@H]([OH2+])C1)c1ccc(O)cc1,O=S(=[OH+])(CCN1CC[C@@H](Cc2ccccc2)[C@@H](O)C1)c1ccc(O)cc1	O=S(=O)(CCN1CC[C@@H](Cc2ccccc2)[C@@H](O)C1)c1ccc(O)cc1,O=S(=O)(CC[NH+]1CC[C@@H](Cc2ccccc2)[C@@H](O)C1)c1ccc([O-])cc1	mol29970	O=S(=O)(CCN1CC[C@@H](Cc2ccccc2)[C@@H](O)C1)c1ccc(O)cc1
5.6	AttenGpKa training set	1	0	O=S(=O)(CC[NH+]1CC[C@H](Cc2ccccc2)[C@@H](O)C1)c1ccc(O)cc1	O=S(=O)(CC[NH+]1CC[C@H](Cc2ccccc2)[C@@H](O)C1)c1ccc([O-])cc1,O=S(=O)(CCN1CC[C@H](Cc2ccccc2)[C@@H](O)C1)c1ccc(O)cc1	mol276	O=S(=O)(CCN1CC[C@H](Cc2ccccc2)[C@@H](O)C1)c1ccc(O)cc1
9.95	AttenGpKa training set	1	0	CC#C[C@H](C)Oc1cc(N)c(Cl)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)[NH+]2C,CC#C[C@H](C)Oc1cc([NH3+])c(Cl)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2C,CC#C[C@H](C)Oc1cc(N)c(Cl)cc1C(=[OH+])N[C@@H]1C[C@H]2CC[C@@H](C1)N2C	CC#C[C@H](C)Oc1cc(N)c(Cl)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2C	mol29971	CC#CC(C)Oc1cc(N)c(Cl)cc1C(=O)NC1CC2CCC(C1)N2C
8.05	AttenGpKa training set	1	0	Nc1c(Br)cc(Br)cc1C[NH2+][C@H]1CC[C@H](O)CC1,[NH3+]c1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1,Nc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H]([OH2+])CC1	Nc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1	mol29972	Nc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1
2.33	AttenGpKa training set	2	1	[NH3+]c1c(Br)cc(Br)cc1CN[C@H]1CC[C@H]([OH2+])CC1,Nc1c(Br)cc(Br)cc1C[NH2+][C@H]1CC[C@H]([OH2+])CC1,[NH3+]c1c(Br)cc(Br)cc1C[NH2+][C@H]1CC[C@H](O)CC1	Nc1c(Br)cc(Br)cc1C[NH2+][C@H]1CC[C@H](O)CC1,[NH3+]c1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1,Nc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H]([OH2+])CC1	mol29972	Nc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1
10.2	AttenGpKa training set	-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	AttenGpKa training set	-1	-2	Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H]([O-])[C@@H](O)[C@@H](O)CO)c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H]([O-])[C@@H](O)CO)c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H](O)[C@@H](O)C[O-])c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H](O)[C@@H]([O-])CO)c2cc1C,Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@@H](O)[C@@H](O)[C@@H](O)CO)c2cc1C	Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H]([O-])[C@@H](O)[C@@H]([O-])CO)c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H]([O-])[C@@H](O)C[O-])c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H](O)[C@@H]([O-])C[O-])c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H]([O-])[C@@H]([O-])CO)c2cc1C,Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@@H]([O-])[C@@H](O)[C@@H](O)CO)c2cc1C,Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@@H](O)[C@@H](O)[C@@H]([O-])CO)c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H]([O-])[C@@H](O)[C@@H](O)C[O-])c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H]([O-])[C@@H]([O-])[C@@H](O)CO)c2cc1C,Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@@H](O)[C@@H]([O-])[C@@H](O)CO)c2cc1C,Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@@H](O)[C@@H](O)[C@@H](O)C[O-])c2cc1C	mol29973	Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H](O)[C@@H](O)CO)c2cc1C
3.1	AttenGpKa training set	1	0	CCc1c2c(nc3ccccc13)-c1cc3c(c(=[OH+])n1C2)COC(=O)[C@]3(O)CC,CCc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3([OH2+])CC,CCc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=[OH+])[C@]3(O)CC,CCc1c2c([nH+]c3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC	CCc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC	mol29974	CCc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
9.94	AttenGpKa training set	0	-1	CCc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC	CCc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3([O-])CC	mol29974	CCc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
2.98	AttenGpKa training set	1	0	CCOC(=O)[C@H](CCc1ccccc1)[NH2+][C@@H](C)C(=O)N1CCC[C@H]1C(=O)O	CCOC(=O)[C@H](CCc1ccccc1)[NH2+][C@@H](C)C(=O)N1CCC[C@H]1C(=O)[O-],CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O	mol18	CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
5.37	AttenGpKa training set	0	-1	CCOC(=O)[C@H](CCc1ccccc1)[NH2+][C@@H](C)C(=O)N1CCC[C@H]1C(=O)[O-],CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O	CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)[O-]	mol18	CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
9.4	AttenGpKa training set	0	-1	CCO[P@](=O)([O-])O[C@H]1C[C@H](N2C=N[C@H]3C(=O)NC(N)=[NH+][C@H]32)O[C@@H]1CO,CCO[P@](=O)([O-])O[C@H]1C[C@H](N2C=[NH+][C@H]3C(=O)NC(N)=N[C@H]32)O[C@@H]1CO,CCO[P@](=O)(O)O[C@H]1C[C@H](N2C=N[C@H]3C(=O)NC(N)=N[C@H]32)O[C@@H]1CO	CCO[P@](=O)([O-])O[C@H]1C[C@H](N2C=N[C@H]3C(=O)NC(N)=N[C@H]32)O[C@@H]1CO,CCO[P@](=O)(O)O[C@H]1C[C@H](N2C=N[C@H]3C(=O)[N-]C(N)=N[C@H]32)O[C@@H]1CO,CCO[P@](=O)(O)O[C@H]1C[C@H](N2C=N[C@H]3C(=O)NC([NH-])=N[C@H]32)O[C@@H]1CO,CCO[P@](=O)(O)O[C@H]1C[C@H](N2C=N[C@H]3C(=O)NC(N)=N[C@H]32)O[C@@H]1C[O-]	mol29975	CCOP(=O)(O)O[C@H]1C[C@H](N2C=NC3C(=O)NC(N)=NC32)O[C@@H]1CO
3.11	AttenGpKa training set	2	1	CCO[P@@](=O)(O)O[C@H]1[C@@H](O)[C@H](N2C=N[C@@H]3C(N)=[NH+]C=[NH+][C@@H]32)O[C@@H]1CO,CCO[P@](O)(=[OH+])O[C@H]1[C@@H](O)[C@H](N2C=N[C@@H]3C(N)=NC=N[C@@H]32)O[C@@H]1C[OH2+],CCO[P@@](=O)([O-])O[C@H]1[C@@H](O)[C@H](N2C=[NH+][C@@H]3C(N)=[NH+]C=[NH+][C@@H]32)O[C@@H]1CO,CCO[P@](O)(=[OH+])O[C@H]1[C@@H](O)[C@H](N2C=[NH+][C@@H]3C(N)=NC=N[C@@H]32)O[C@@H]1CO,CCO[P@@](=O)(O)O[C@H]1[C@@H](O)[C@H](N2C=[NH+][C@@H]3C(N)=[NH+]C=N[C@@H]32)O[C@@H]1CO,CCO[P@](O)(=[OH+])O[C@H]1[C@@H](O)[C@H](N2C=N[C@@H]3C(N)=NC=[NH+][C@@H]32)O[C@@H]1CO,CCO[P@@](=O)(O)O[C@H]1[C@@H]([OH2+])[C@H](N2C=[NH+][C@@H]3C(N)=NC=N[C@@H]32)O[C@@H]1CO,CCO[P@@](=O)(O)O[C@H]1[C@@H]([OH2+])[C@H](N2C=N[C@@H]3C(N)=[NH+]C=N[C@@H]32)O[C@@H]1CO,CCO[P@@](=O)(O)O[C@H]1[C@@H]([OH2+])[C@H](N2C=N[C@@H]3C(N)=NC=N[C@@H]32)O[C@@H]1C[OH2+],CCO[P@](O)(=[OH+])O[C@H]1[C@@H]([OH2+])[C@H](N2C=N[C@@H]3C(N)=NC=N[C@@H]32)O[C@@H]1CO,CCO[P@@](=O)(O)O[C@H]1[C@@H](O)[C@H](N2C=N[C@@H]3C(N)=[NH+]C=N[C@@H]32)O[C@@H]1C[OH2+],CCO[P@@](=O)(O)O[C@H]1[C@@H](O)[C@H](N2C=N[C@@H]3C(N)=NC=[NH+][C@@H]32)O[C@@H]1C[OH2+],CCO[P@@](=O)(O)O[C@H]1[C@@H](O)[C@H](N2C=[NH+][C@@H]3C(N)=NC=[NH+][C@@H]32)O[C@@H]1CO,CCO[P@](O)(=[OH+])O[C@H]1[C@@H](O)[C@H](N2C=N[C@@H]3C(N)=[NH+]C=N[C@@H]32)O[C@@H]1CO,CCO[P@@](=O)(O)O[C@H]1[C@@H]([OH2+])[C@H](N2C=N[C@@H]3C(N)=NC=[NH+][C@@H]32)O[C@@H]1CO,CCO[P@@](=O)(O)O[C@H]1[C@@H](O)[C@H](N2C=[NH+][C@@H]3C(N)=NC=N[C@@H]32)O[C@@H]1C[OH2+]	CCO[P@](O)(=[OH+])O[C@H]1[C@@H](O)[C@H](N2C=N[C@@H]3C(N)=NC=N[C@@H]32)O[C@@H]1CO,CCO[P@@](=O)([O-])O[C@H]1[C@@H](O)[C@H](N2C=[NH+][C@@H]3C(N)=[NH+]C=N[C@@H]32)O[C@@H]1CO,CCO[P@@](=O)(O)O[C@H]1[C@@H]([OH2+])[C@H](N2C=N[C@@H]3C(N)=NC=N[C@@H]32)O[C@@H]1CO,CCO[P@@](=O)([O-])O[C@H]1[C@@H](O)[C@H](N2C=N[C@@H]3C(N)=[NH+]C=[NH+][C@@H]32)O[C@@H]1CO,CCO[P@@](=O)(O)O[C@H]1[C@@H](O)[C@H](N2C=N[C@@H]3C(N)=[NH+]C=N[C@@H]32)O[C@@H]1CO,CCO[P@@](=O)(O)O[C@H]1[C@@H](O)[C@H](N2C=N[C@@H]3C(N)=NC=N[C@@H]32)O[C@@H]1C[OH2+],CCO[P@@](=O)([O-])O[C@H]1[C@@H](O)[C@H](N2C=[NH+][C@@H]3C(N)=NC=[NH+][C@@H]32)O[C@@H]1CO,CCO[P@@](=O)(O)O[C@H]1[C@@H](O)[C@H](N2C=N[C@@H]3C(N)=NC=[NH+][C@@H]32)O[C@@H]1CO,CCO[P@@](=O)(O)O[C@H]1[C@@H](O)[C@H](N2C=[NH+][C@@H]3C(N)=NC=N[C@@H]32)O[C@@H]1CO	mol29976	CCOP(=O)(O)O[C@H]1[C@@H](O)[C@H](N2C=NC3C(N)=NC=NC32)O[C@@H]1CO
12.51	AttenGpKa training set	-2	-3	CCO[P@@](=O)([O-])O[C@H]1[C@@H]([O-])[C@H](N2C=N[C@@H]3C(N)=NC=N[C@@H]32)O[C@@H]1CO,CCO[P@@](=O)([O-])O[C@H]1[C@@H](O)[C@H](N2C=N[C@@H]3C([NH-])=NC=N[C@@H]32)O[C@@H]1CO,CCO[P@@](=O)(O)O[C@H]1[C@@H]([O-])[C@H](N2C=N[C@@H]3C([NH-])=NC=N[C@@H]32)O[C@@H]1CO,CCO[P@@](=O)(O)O[C@H]1[C@@H](O)[C@H](N2C=N[C@@H]3C([NH-])=NC=N[C@@H]32)O[C@@H]1C[O-],CCO[P@@](=O)(O)O[C@H]1[C@@H]([O-])[C@H](N2C=N[C@@H]3C(N)=NC=N[C@@H]32)O[C@@H]1C[O-],CCO[P@@](=O)([O-])O[C@H]1[C@@H](O)[C@H](N2C=N[C@@H]3C(N)=NC=N[C@@H]32)O[C@@H]1C[O-]	CCO[P@@](=O)([O-])O[C@H]1[C@@H]([O-])[C@H](N2C=N[C@@H]3C(N)=NC=N[C@@H]32)O[C@@H]1C[O-],CCO[P@@](=O)(O)O[C@H]1[C@@H]([O-])[C@H](N2C=N[C@@H]3C([NH-])=NC=N[C@@H]32)O[C@@H]1C[O-],CCO[P@@](=O)([O-])O[C@H]1[C@@H]([O-])[C@H](N2C=N[C@@H]3C([NH-])=NC=N[C@@H]32)O[C@@H]1CO,CCO[P@@](=O)([O-])O[C@H]1[C@@H](O)[C@H](N2C=N[C@@H]3C([NH-])=NC=N[C@@H]32)O[C@@H]1C[O-]	mol29976	CCOP(=O)(O)O[C@H]1[C@@H](O)[C@H](N2C=NC3C(N)=NC=NC32)O[C@@H]1CO
3.32	AttenGpKa training set	1	0	CC(=O)N[C@H](Cc1ccc(CC(O)=[OH+])cc1)C(=O)N[C@@H](CC(C)C)C(N)=O,CC(=O)N[C@H](Cc1ccc(CC(=O)O)cc1)C(=O)N[C@@H](CC(C)C)C(N)=[OH+],CC(=[OH+])N[C@H](Cc1ccc(CC(=O)O)cc1)C(=O)N[C@@H](CC(C)C)C(N)=O,CC(=O)N[C@H](Cc1ccc(CC(=O)O)cc1)C(=[OH+])N[C@@H](CC(C)C)C(N)=O	CC(=O)N[C@H](Cc1ccc(CC(=O)O)cc1)C(=O)N[C@@H](CC(C)C)C(N)=O	mol29977	CC(=O)NC(Cc1ccc(CC(=O)O)cc1)C(=O)NC(CC(C)C)C(N)=O
2.6	AttenGpKa training set	0	-1	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)[O-])c3ccccc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H]([N-]C(=O)[C@H](C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](NC(=O)[C-](C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O	mol29978	CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
2.7	AttenGpKa training set	0	-1	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)[O-])c3ccccc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H]([N-]C(=O)[C@H](C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](NC(=O)[C-](C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O	mol29978	CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
4.1	AttenGpKa training set	0	-1	CCCCCCCCC/C(=C\C1=C(C)C(=O)C(OC)=C(OC)C1=O)C(=O)O	CCCCCCCCC/C(=C\C1=C(C)C(=O)C(OC)=C(OC)C1=O)C(=O)[O-],[CH2-]C1=C(/C=C(\CCCCCCCCC)C(=O)O)C(=O)C(OC)=C(OC)C1=O	mol29979	CCCCCCCCC/C(=C\C1=C(C)C(=O)C(OC)=C(OC)C1=O)C(=O)O
10.6	AttenGpKa training set	0	-1	CC1CCN(CC(=O)Nc2ncc(Cc3cccc4ccccc34)s2)CC1	CC1CCN(CC(=O)[N-]c2ncc(Cc3cccc4ccccc34)s2)CC1	mol405	CC1CCN(CC(=O)Nc2ncc(Cc3cccc4ccccc34)s2)CC1
3.29	AttenGpKa training set	3	2	COc1ccc[nH+]c1CCCC[NH2+]c1nc(=[OH+])c(Cc2ccc(C)nc2)c[nH]1,COc1ccc[nH+]c1CCCCNc1[nH]cc(Cc2ccc(C)[nH+]c2)c(=O)[nH+]1,COc1ccc[nH+]c1CCCC[NH2+]c1nc(=O)c(Cc2ccc(C)[nH+]c2)c[nH]1,COc1ccc[nH+]c1CCCCNc1nc(=[OH+])c(Cc2ccc(C)[nH+]c2)c[nH]1,COc1cccnc1CCCCNc1[nH]cc(Cc2ccc(C)[nH+]c2)c(=[OH+])[nH+]1,COc1ccc[nH+]c1CCCCNc1[nH]cc(Cc2ccc(C)nc2)c(=[OH+])[nH+]1,COc1ccc[nH+]c1CCCC[NH2+]c1[nH]cc(Cc2ccc(C)nc2)c(=O)[nH+]1,COc1cccnc1CCCC[NH2+]c1[nH]cc(Cc2ccc(C)[nH+]c2)c(=O)[nH+]1,COc1cccnc1CCCC[NH2+]c1[nH]cc(Cc2ccc(C)nc2)c(=[OH+])[nH+]1,COc1cccnc1CCCC[NH2+]c1nc(=[OH+])c(Cc2ccc(C)[nH+]c2)c[nH]1	COc1cccnc1CCCCNc1[nH]cc(Cc2ccc(C)nc2)c(=[OH+])[nH+]1,COc1cccnc1CCCC[NH2+]c1nc(=[OH+])c(Cc2ccc(C)nc2)c[nH]1,COc1cccnc1CCCCNc1[nH]cc(Cc2ccc(C)[nH+]c2)c(=O)[nH+]1,COc1ccc[nH+]c1CCCC[NH2+]c1nc(=O)c(Cc2ccc(C)nc2)c[nH]1,COc1cccnc1CCCC[NH2+]c1[nH]cc(Cc2ccc(C)nc2)c(=O)[nH+]1,COc1ccc[nH+]c1CCCCNc1[nH]cc(Cc2ccc(C)nc2)c(=O)[nH+]1,COc1ccc[nH+]c1CCCCNc1nc(=[OH+])c(Cc2ccc(C)nc2)c[nH]1,COc1cccnc1CCCCNc1nc(=[OH+])c(Cc2ccc(C)[nH+]c2)c[nH]1,COc1cccnc1CCCC[NH2+]c1nc(=O)c(Cc2ccc(C)[nH+]c2)c[nH]1,COc1ccc[nH+]c1CCCCNc1nc(=O)c(Cc2ccc(C)[nH+]c2)c[nH]1	mol29980	COc1cccnc1CCCCNc1nc(=O)c(Cc2ccc(C)nc2)c[nH]1
5.39	AttenGpKa training set	2	1	COc1cccnc1CCCCNc1[nH]cc(Cc2ccc(C)nc2)c(=[OH+])[nH+]1,COc1cccnc1CCCC[NH2+]c1nc(=[OH+])c(Cc2ccc(C)nc2)c[nH]1,COc1cccnc1CCCCNc1[nH]cc(Cc2ccc(C)[nH+]c2)c(=O)[nH+]1,COc1ccc[nH+]c1CCCC[NH2+]c1nc(=O)c(Cc2ccc(C)nc2)c[nH]1,COc1cccnc1CCCC[NH2+]c1[nH]cc(Cc2ccc(C)nc2)c(=O)[nH+]1,COc1ccc[nH+]c1CCCCNc1[nH]cc(Cc2ccc(C)nc2)c(=O)[nH+]1,COc1ccc[nH+]c1CCCCNc1nc(=[OH+])c(Cc2ccc(C)nc2)c[nH]1,COc1cccnc1CCCCNc1nc(=[OH+])c(Cc2ccc(C)[nH+]c2)c[nH]1,COc1cccnc1CCCC[NH2+]c1nc(=O)c(Cc2ccc(C)[nH+]c2)c[nH]1,COc1ccc[nH+]c1CCCCNc1nc(=O)c(Cc2ccc(C)[nH+]c2)c[nH]1	COc1cccnc1CCCC[NH2+]c1nc(=O)c(Cc2ccc(C)nc2)c[nH]1,COc1ccc[nH+]c1CCCCNc1nc(=O)c(Cc2ccc(C)nc2)c[nH]1,COc1cccnc1CCCCNc1nc(=[OH+])c(Cc2ccc(C)nc2)c[nH]1,COc1cccnc1CCCCNc1[nH]cc(Cc2ccc(C)nc2)c(=O)[nH+]1,COc1cccnc1CCCCNc1nc(=O)c(Cc2ccc(C)[nH+]c2)c[nH]1	mol29980	COc1cccnc1CCCCNc1nc(=O)c(Cc2ccc(C)nc2)c[nH]1
6.22	AttenGpKa training set	1	0	COc1cccnc1CCCC[NH2+]c1nc(=O)c(Cc2ccc(C)nc2)c[nH]1,COc1ccc[nH+]c1CCCCNc1nc(=O)c(Cc2ccc(C)nc2)c[nH]1,COc1cccnc1CCCCNc1nc(=[OH+])c(Cc2ccc(C)nc2)c[nH]1,COc1cccnc1CCCCNc1[nH]cc(Cc2ccc(C)nc2)c(=O)[nH+]1,COc1cccnc1CCCCNc1nc(=O)c(Cc2ccc(C)[nH+]c2)c[nH]1	COc1cccnc1CCCCNc1nc(=O)c(Cc2ccc(C)nc2)c[nH]1	mol29980	COc1cccnc1CCCCNc1nc(=O)c(Cc2ccc(C)nc2)c[nH]1
9.97	AttenGpKa training set	0	-1	COc1cccnc1CCCCNc1nc(=O)c(Cc2ccc(C)nc2)c[nH]1	COc1cccnc1CCCCNc1nc(=O)c(Cc2ccc(C)nc2)c[n-]1,COc1cccnc1CCCC[N-]c1nc(=O)c(Cc2ccc(C)nc2)c[nH]1	mol29980	COc1cccnc1CCCCNc1nc(=O)c(Cc2ccc(C)nc2)c[nH]1
9.125	AttenGpKa training set	1	0	COc1cc2c(cc1OC)C(=O)[C@@H](CC1CC[NH+](Cc3ccccc3)CC1)C2	COc1cc2c(cc1OC)C(=O)[C@@H](CC1CCN(Cc3ccccc3)CC1)C2	mol423	COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
9.66	AttenGpKa training set	1	0	CCN(CC)C(=[OH+])Nc1ccc(OC[C@H](O)CNC(C)(C)C)c(C(C)=O)c1,CCN(CC)C(=O)Nc1ccc(OC[C@H](O)C[NH2+]C(C)(C)C)c(C(C)=O)c1,CCN(CC)C(=O)Nc1ccc(OC[C@H](O)CNC(C)(C)C)c(C(C)=[OH+])c1,CCN(CC)C(=O)Nc1ccc(OC[C@H]([OH2+])CNC(C)(C)C)c(C(C)=O)c1	CCN(CC)C(=O)Nc1ccc(OC[C@H](O)CNC(C)(C)C)c(C(C)=O)c1	mol29981	CCN(CC)C(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(C(C)=O)c1
3.0	AttenGpKa training set	0	-1	COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O	COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-]	mol2318	COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
8.6	AttenGpKa training set	1	0	Cc1cc2c(OC[C@H](C[NH2+]C(C)(C)C)OC(=O)c3ccccc3)cccc2[nH]1,Cc1cc2c(OC[C@H](CNC(C)(C)C)OC(=[OH+])c3ccccc3)cccc2[nH]1	Cc1cc2c(OC[C@H](CNC(C)(C)C)OC(=O)c3ccccc3)cccc2[nH]1	mol29982	Cc1cc2c(OCC(CNC(C)(C)C)OC(=O)c3ccccc3)cccc2[nH]1
3.47	AttenGpKa training set	0	-1	COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1	COC(=O)c1ccccc1S(=O)(=O)[N-]C(=O)Nc1nc(C)nc(OC)n1	mol692	COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1
9.82	AttenGpKa training set	1	0	CN1CCC[C@H](n2[nH+]c(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1,C[NH+]1CCC[C@H](n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1	CN1CCC[C@H](n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1	mol162	CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1
9.32	AttenGpKa training set	0	-1	O=C(O)[C@@H]1[C@H](C(=O)NCc2ccc(F)cc2)[C@H](c2ccccc2)N2CCC[C@@H]12,O=C([O-])[C@@H]1[C@H](C(=O)NCc2ccc(F)cc2)[C@H](c2ccccc2)[NH+]2CCC[C@@H]12	O=C([O-])[C@@H]1[C@H](C(=O)NCc2ccc(F)cc2)[C@H](c2ccccc2)N2CCC[C@@H]12,O=C(O)[C@@H]1[C@H](C(=O)[N-]Cc2ccc(F)cc2)[C@H](c2ccccc2)N2CCC[C@@H]12	mol29984	O=C(O)[C@@H]1[C@H](C(=O)NCc2ccc(F)cc2)[C@H](c2ccccc2)N2CCC[C@@H]12
4.01	AttenGpKa training set	1	0	O=C(NCc1ccc(F)cc1)[C@H]1[C@@H](C(O)=[OH+])[C@@H]2CCCN2[C@H]1c1ccccc1,O=C(O)[C@@H]1[C@H](C(=O)NCc2ccc(F)cc2)[C@H](c2ccccc2)[NH+]2CCC[C@@H]12,O=C(O)[C@@H]1[C@H](C(=[OH+])NCc2ccc(F)cc2)[C@H](c2ccccc2)N2CCC[C@@H]12	O=C(O)[C@@H]1[C@H](C(=O)NCc2ccc(F)cc2)[C@H](c2ccccc2)N2CCC[C@@H]12,O=C([O-])[C@@H]1[C@H](C(=O)NCc2ccc(F)cc2)[C@H](c2ccccc2)[NH+]2CCC[C@@H]12	mol29984	O=C(O)[C@@H]1[C@H](C(=O)NCc2ccc(F)cc2)[C@H](c2ccccc2)N2CCC[C@@H]12
6.76	AttenGpKa training set	1	0	COc1cc2nc([NH+]3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC,COc1cc2[nH+]c(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC,COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)[nH+]c(N)c2cc1OC,COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc([NH3+])c2cc1OC	COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC	mol2599	COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC
3.305	AttenGpKa training set	2	1	OCCOCC[NH+]1CCN(C2=[NH+]c3ccccc3Sc3ccccc32)CC1	OCCOCCN1CCN(C2=[NH+]c3ccccc3Sc3ccccc32)CC1,OCCOCC[NH+]1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1	mol17375	OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
7.015	AttenGpKa training set	1	0	OCCOCCN1CCN(C2=[NH+]c3ccccc3Sc3ccccc32)CC1,OCCOCC[NH+]1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1	OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1	mol17375	OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
3.74	AttenGpKa training set	1	0	COC1=C(C)C(=[OH+])C(/C=C(\CCCCCc2cccnc2)C(=O)O)=C(C)C1=O,COC1=C(C)C(=O)C(/C=C(\CCCCCc2cccnc2)C(O)=[OH+])=C(C)C1=O,COC1=C(C)C(=O)C(/C=C(\CCCCCc2cccnc2)C(=O)O)=C(C)C1=[OH+],COC1=C(C)C(=O)C(/C=C(\CCCCCc2ccc[nH+]c2)C(=O)O)=C(C)C1=O	COC1=C(C)C(=O)C(/C=C(\CCCCCc2cccnc2)C(=O)O)=C(C)C1=O,COC1=C(C)C(=O)C(/C=C(\CCCCCc2ccc[nH+]c2)C(=O)[O-])=C(C)C1=O	mol29985	COC1=C(C)C(=O)C(/C=C(\CCCCCc2cccnc2)C(=O)O)=C(C)C1=O
5.69	AttenGpKa training set	0	-1	COC1=C(C)C(=O)C(/C=C(\CCCCCc2cccnc2)C(=O)O)=C(C)C1=O,COC1=C(C)C(=O)C(/C=C(\CCCCCc2ccc[nH+]c2)C(=O)[O-])=C(C)C1=O	[CH2-]C1=C(OC)C(=O)C(C)=C(/C=C(\CCCCCc2cccnc2)C(=O)O)C1=O,COC1=C(C)C(=O)C(/C=C(\CCCCCc2cccnc2)C(=O)[O-])=C(C)C1=O,[CH2-]C1=C(/C=C(\CCCCCc2cccnc2)C(=O)O)C(=O)C(C)=C(OC)C1=O	mol29985	COC1=C(C)C(=O)C(/C=C(\CCCCCc2cccnc2)C(=O)O)=C(C)C1=O
2.55	AttenGpKa training set	1	0	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccsc3)C(=[OH+])N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(O)=[OH+])c3ccsc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(O)=[OH+],CC1(C)S[C@@H]2[C@H](NC(=[OH+])[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O	mol29987	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O
3.42	AttenGpKa training set	-1	-2	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H](NC(=O)[C-](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H]([N-]C(=O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)[O-])c3ccsc3)C(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)[C-](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)[O-])c3ccsc3)C(=O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H]([N-]C(=O)[C-](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H]([N-]C(=O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H]([N-]C(=O)[C@H](C(=O)[O-])c3ccsc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](NC(=O)[C-](C(=O)[O-])c3ccsc3)C(=O)N2[C@H]1C(=O)O	mol29987	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O
7.1	AttenGpKa training set	0	-1	COC(=O)[C@H](NC(=O)[C@@H](CSO)NC(=O)OCc1ccccc1)C(C)C	COC(=O)[C@H](NC(=O)[C@@H](CSO)[N-]C(=O)OCc1ccccc1)C(C)C,COC(=O)[C@H]([N-]C(=O)[C@@H](CSO)NC(=O)OCc1ccccc1)C(C)C	mol29988	COC(=O)C(NC(=O)C(CSO)NC(=O)OCc1ccccc1)C(C)C
1.64	AttenGpKa training set	3	2	O=C1CC2(CCCC2)CC(=O)N1CCCCN1CC[NH+](c2[nH+]ccc[nH+]2)CC1,O=C1CC2(CCCC2)CC(=O)N1CCCC[NH+]1CC[NH+](c2nccc[nH+]2)CC1,O=C1CC2(CCCC2)CC(=O)N1CCCC[NH+]1CCN(c2[nH+]ccc[nH+]2)CC1	O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2[nH+]ccc[nH+]2)CC1,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CC[NH+](c2nccc[nH+]2)CC1,O=C1CC2(CCCC2)CC(=O)N1CCCC[NH+]1CCN(c2nccc[nH+]2)CC1,O=C1CC2(CCCC2)CC(=O)N1CCCC[NH+]1CC[NH+](c2ncccn2)CC1	mol55	O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1
7.57	AttenGpKa training set	1	0	O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2nccc[nH+]2)CC1,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CC[NH+](c2ncccn2)CC1,O=C1CC2(CCCC2)CC(=O)N1CCCC[NH+]1CCN(c2ncccn2)CC1	O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1	mol55	O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1
6.58	AttenGpKa training set	-1	-2	COc1c([O-])c2c(c(CC=C(C)C)c1O)O[C@H](c1ccccc1O)[C@@H](O)C2=O,COc1c([O-])c(CC=C(C)C)c2c(c1O)C(=O)[C@H](O)[C@@H](c1ccccc1O)O2,COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)[C@H](O)[C@@H](c1ccccc1[O-])O2,COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)[C-](O)[C@@H](c1ccccc1O)O2,COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)[C@H]([O-])[C@@H](c1ccccc1O)O2	COc1c([O-])c2c(c(CC=C(C)C)c1O)O[C@H](c1ccccc1O)[C@@H]([O-])C2=O,COc1c([O-])c2c(c(CC=C(C)C)c1O)O[C@H](c1ccccc1O)[C-](O)C2=O,COc1c([O-])c(CC=C(C)C)c2c(c1O)C(=O)[C@H](O)[C@@H](c1ccccc1[O-])O2,COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)[C-](O)[C@@H](c1ccccc1[O-])O2,COc1c([O-])c(CC=C(C)C)c2c(c1O)C(=O)[C-](O)[C@@H](c1ccccc1O)O2,COc1c([O-])c(CC=C(C)C)c2c(c1[O-])C(=O)[C@H](O)[C@@H](c1ccccc1O)O2,COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)[C-]([O-])[C@@H](c1ccccc1O)O2,COc1c([O-])c2c(c(CC=C(C)C)c1O)O[C@H](c1ccccc1[O-])[C@@H](O)C2=O,COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)[C@H]([O-])[C@@H](c1ccccc1[O-])O2,COc1c([O-])c(CC=C(C)C)c2c(c1O)C(=O)[C@H]([O-])[C@@H](c1ccccc1O)O2	mol29990	COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C(O)C(c1ccccc1O)O2
11.97	AttenGpKa training set	-3	-4	COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)[C-]([O-])[C@@H](c1ccccc1[O-])O2,COc1c([O-])c2c(c(CC=C(C)C)c1O)O[C@H](c1ccccc1[O-])[C-](O)C2=O,COc1c([O-])c(CC=C(C)C)c2c(c1O)C(=O)[C@H]([O-])[C@@H](c1ccccc1[O-])O2,COc1c([O-])c(CC=C(C)C)c2c(c1[O-])C(=O)[C@H]([O-])[C@@H](c1ccccc1O)O2,COc1c([O-])c(CC=C(C)C)c2c(c1[O-])C(=O)[C@H](O)[C@@H](c1ccccc1[O-])O2,COc1c([O-])c(CC=C(C)C)c2c(c1[O-])C(=O)[C-](O)[C@@H](c1ccccc1O)O2,COc1c([O-])c(CC=C(C)C)c2c(c1O)C(=O)[C-]([O-])[C@@H](c1ccccc1O)O2,COc1c([O-])c2c(c(CC=C(C)C)c1O)O[C@H](c1ccccc1[O-])[C@@H]([O-])C2=O,COc1c([O-])c(CC=C(C)C)c2c(c1O)C(=O)[C-](O)[C@@H](c1ccccc1[O-])O2,COc1c([O-])c2c(c(CC=C(C)C)c1O)O[C@H](c1ccccc1O)[C-]([O-])C2=O	COc1c([O-])c(CC=C(C)C)c2c(c1[O-])C(=O)[C-](O)[C@@H](c1ccccc1[O-])O2,COc1c([O-])c(CC=C(C)C)c2c(c1[O-])C(=O)[C-]([O-])[C@@H](c1ccccc1O)O2,COc1c([O-])c(CC=C(C)C)c2c(c1O)C(=O)[C-]([O-])[C@@H](c1ccccc1[O-])O2,COc1c([O-])c(CC=C(C)C)c2c(c1[O-])C(=O)[C@H]([O-])[C@@H](c1ccccc1[O-])O2,COc1c([O-])c2c(c(CC=C(C)C)c1O)O[C@H](c1ccccc1[O-])[C-]([O-])C2=O	mol29990	COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C(O)C(c1ccccc1O)O2
13.87	AttenGpKa training set	-3	-4	COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)[C-]([O-])[C@@H](c1ccccc1[O-])O2,COc1c([O-])c2c(c(CC=C(C)C)c1O)O[C@H](c1ccccc1[O-])[C-](O)C2=O,COc1c([O-])c(CC=C(C)C)c2c(c1O)C(=O)[C@H]([O-])[C@@H](c1ccccc1[O-])O2,COc1c([O-])c(CC=C(C)C)c2c(c1[O-])C(=O)[C@H]([O-])[C@@H](c1ccccc1O)O2,COc1c([O-])c(CC=C(C)C)c2c(c1[O-])C(=O)[C@H](O)[C@@H](c1ccccc1[O-])O2,COc1c([O-])c(CC=C(C)C)c2c(c1[O-])C(=O)[C-](O)[C@@H](c1ccccc1O)O2,COc1c([O-])c(CC=C(C)C)c2c(c1O)C(=O)[C-]([O-])[C@@H](c1ccccc1O)O2,COc1c([O-])c2c(c(CC=C(C)C)c1O)O[C@H](c1ccccc1[O-])[C@@H]([O-])C2=O,COc1c([O-])c(CC=C(C)C)c2c(c1O)C(=O)[C-](O)[C@@H](c1ccccc1[O-])O2,COc1c([O-])c2c(c(CC=C(C)C)c1O)O[C@H](c1ccccc1O)[C-]([O-])C2=O	COc1c([O-])c(CC=C(C)C)c2c(c1[O-])C(=O)[C-](O)[C@@H](c1ccccc1[O-])O2,COc1c([O-])c(CC=C(C)C)c2c(c1[O-])C(=O)[C-]([O-])[C@@H](c1ccccc1O)O2,COc1c([O-])c(CC=C(C)C)c2c(c1O)C(=O)[C-]([O-])[C@@H](c1ccccc1[O-])O2,COc1c([O-])c(CC=C(C)C)c2c(c1[O-])C(=O)[C@H]([O-])[C@@H](c1ccccc1[O-])O2,COc1c([O-])c2c(c(CC=C(C)C)c1O)O[C@H](c1ccccc1[O-])[C-]([O-])C2=O	mol29990	COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C(O)C(c1ccccc1O)O2
4.8	AttenGpKa training set	-1	-2	Nc1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)OP(=O)([O-])O)O2)c(=O)n1,[NH3+]c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])OP(=O)([O-])O)O2)c(=O)n1,[NH3+]c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH+]1,Nc1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])OP(=O)(O)O)O2)c(=O)n1,[NH-]c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)n1,Nc1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])O2)c(=O)[nH+]1,Nc1ccn([C@H]2C[C@H]([O-])[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)n1,[NH3+]c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])O2)c(=O)n1,Nc1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])OP(=O)([O-])O)O2)c(=O)[nH+]1	Nc1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])OP(=O)([O-])O)O2)c(=O)n1,[NH3+]c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)n1,Nc1ccn([C@H]2C[C@H]([O-])[C@@H](CO[P@@](=O)([O-])OP(=O)(O)O)O2)c(=O)n1,[NH-]c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)OP(=O)([O-])O)O2)c(=O)n1,[NH-]c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])OP(=O)(O)O)O2)c(=O)n1,[NH-]c1ccn([C@H]2C[C@H]([O-])[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)n1,Nc1ccn([C@H]2C[C@H]([O-])[C@@H](CO[P@@](=O)(O)OP(=O)([O-])O)O2)c(=O)n1,Nc1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH+]1,Nc1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])O2)c(=O)n1	mol29991	Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O2)c(=O)n1
6.6	AttenGpKa training set	-2	-3	Nc1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])OP(=O)([O-])O)O2)c(=O)n1,[NH3+]c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)n1,Nc1ccn([C@H]2C[C@H]([O-])[C@@H](CO[P@@](=O)([O-])OP(=O)(O)O)O2)c(=O)n1,[NH-]c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)OP(=O)([O-])O)O2)c(=O)n1,[NH-]c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])OP(=O)(O)O)O2)c(=O)n1,[NH-]c1ccn([C@H]2C[C@H]([O-])[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)n1,Nc1ccn([C@H]2C[C@H]([O-])[C@@H](CO[P@@](=O)(O)OP(=O)([O-])O)O2)c(=O)n1,Nc1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH+]1,Nc1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])O2)c(=O)n1	[NH-]c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])OP(=O)([O-])O)O2)c(=O)n1,Nc1ccn([C@H]2C[C@H]([O-])[C@@H](CO[P@@](=O)([O-])OP(=O)([O-])O)O2)c(=O)n1,[NH-]c1ccn([C@H]2C[C@H]([O-])[C@@H](CO[P@@](=O)([O-])OP(=O)(O)O)O2)c(=O)n1,[NH-]c1ccn([C@H]2C[C@H]([O-])[C@@H](CO[P@@](=O)(O)OP(=O)([O-])O)O2)c(=O)n1,Nc1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)n1,[NH-]c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])O2)c(=O)n1,Nc1ccn([C@H]2C[C@H]([O-])[C@@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])O2)c(=O)n1	mol29991	Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O2)c(=O)n1
1.9	AttenGpKa training set	2	1	CCN(CC)CCN1C(=[OH+])C[NH+]=C(c2ccccc2F)c2cc(Cl)ccc21,CC[NH+](CC)CCN1C(=[OH+])CN=C(c2ccccc2F)c2cc(Cl)ccc21,CC[NH+](CC)CCN1C(=O)C[NH+]=C(c2ccccc2F)c2cc(Cl)ccc21	CCN(CC)CCN1C(=O)C[NH+]=C(c2ccccc2F)c2cc(Cl)ccc21,CCN(CC)CCN1C(=[OH+])CN=C(c2ccccc2F)c2cc(Cl)ccc21,CC[NH+](CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21	mol29992	CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21
8.16	AttenGpKa training set	1	0	CCN(CC)CCN1C(=O)C[NH+]=C(c2ccccc2F)c2cc(Cl)ccc21,CCN(CC)CCN1C(=[OH+])CN=C(c2ccccc2F)c2cc(Cl)ccc21,CC[NH+](CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21	CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21	mol29992	CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21
9.1	AttenGpKa training set	0	-1	NS(=O)(=O)c1cc2c(cc1Cl)N[C@H]([C@@H]1C[C@H]3C=C[C@@H]1C3)NS2(=O)=O	[NH-]S(=O)(=O)c1cc2c(cc1Cl)N[C@H]([C@@H]1C[C@H]3C=C[C@@H]1C3)NS2(=O)=O,NS(=O)(=O)c1cc2c(cc1Cl)N[C@H]([C@@H]1C[C@H]3C=C[C@@H]1C3)[N-]S2(=O)=O	mol29993	NS(=O)(=O)c1cc2c(cc1Cl)NC(C1C[C@H]3C=C[C@@H]1C3)NS2(=O)=O
4.5	AttenGpKa training set	1	0	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3CCCN32)cc1,N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[NH+]32)cc1,[NH+]#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1,N#Cc1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1	mol29994	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1
3.1	AttenGpKa training set	2	1	Cc1cccc(C[NH+]2CC[NH+]([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c1	Cc1cccc(C[NH+]2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c1,Cc1cccc(CN2CC[NH+]([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c1	mol29996	Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1
6.2	AttenGpKa training set	1	0	Cc1cccc(C[NH+]2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c1,Cc1cccc(CN2CC[NH+]([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c1	Cc1cccc(CN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c1	mol29996	Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1
9.27	AttenGpKa training set	1	0	O=C(CCC[NH+]1CC[Si](O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1	O=C(CCCN1CC[Si](O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1	mol20531	O=C(CCCN1CC[Si](O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
3.11	AttenGpKa training set	1	0	CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=[OH+])n1C2)COC(=O)[C@]3(O)CC,CCc1c2c([nH+]c3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC,CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3([OH2+])CC,CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=[OH+])[C@]3(O)CC	CCc1c2c([nH+]c3ccc([O-])cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC,CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC	mol29997	CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
8.91	AttenGpKa training set	0	-1	CCc1c2c([nH+]c3ccc([O-])cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC,CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC	CCc1c2c(nc3ccc([O-])cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC,CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3([O-])CC	mol29997	CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
9.7	AttenGpKa training set	-1	-2	CCc1c2c(nc3ccc([O-])cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC,CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3([O-])CC	CCc1c2c(nc3ccc([O-])cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3([O-])CC	mol29997	CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
7.0	AttenGpKa training set	1	0	C[C@H](CN1CCOCC1)C(C(=[OH+])N1CCCC1)(c1ccccc1)c1ccccc1,C[C@H](C[NH+]1CCOCC1)C(C(=O)N1CCCC1)(c1ccccc1)c1ccccc1	C[C@H](CN1CCOCC1)C(C(=O)N1CCCC1)(c1ccccc1)c1ccccc1	mol29998	C[C@H](CN1CCOCC1)C(C(=O)N1CCCC1)(c1ccccc1)c1ccccc1
6.08	AttenGpKa training set	0	-1	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	mol14795	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
5.47	AttenGpKa training set	0	-1	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H]([O-])C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H]([O-])CC[C@]4(C)[C@H]3CC[C@]12C	mol29999	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
5.54	AttenGpKa training set	0	-1	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	mol12318	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
9.27	AttenGpKa training set	0	-1	CCO[P@](=O)([O-])O[C@H]1[C@@H](O)[C@H](N2C=[NH+][C@@H]3C(=O)NC(N)=N[C@H]32)O[C@@H]1CO,CCO[P@](=O)([O-])O[C@H]1[C@@H](O)[C@H](N2C=N[C@@H]3C(=O)NC(N)=[NH+][C@H]32)O[C@@H]1CO,CCO[P@](=O)(O)O[C@H]1[C@@H](O)[C@H](N2C=N[C@@H]3C(=O)NC(N)=N[C@H]32)O[C@@H]1CO	CCO[P@](=O)(O)O[C@H]1[C@@H](O)[C@H](N2C=N[C@@H]3C(=O)NC([NH-])=N[C@H]32)O[C@@H]1CO,CCO[P@](=O)(O)O[C@H]1[C@@H]([O-])[C@H](N2C=N[C@@H]3C(=O)NC(N)=N[C@H]32)O[C@@H]1CO,CCO[P@](=O)(O)O[C@H]1[C@@H](O)[C@H](N2C=N[C@@H]3C(=O)[N-]C(N)=N[C@H]32)O[C@@H]1CO,CCO[P@](=O)(O)O[C@H]1[C@@H](O)[C@H](N2C=N[C@@H]3C(=O)NC(N)=N[C@H]32)O[C@@H]1C[O-],CCO[P@](=O)([O-])O[C@H]1[C@@H](O)[C@H](N2C=N[C@@H]3C(=O)NC(N)=N[C@H]32)O[C@@H]1CO	mol30000	CCOP(=O)(O)O[C@H]1[C@@H](O)[C@H](N2C=NC3C(=O)NC(N)=NC32)O[C@@H]1CO
12.74	AttenGpKa training set	-3	-4	CCO[P@](=O)([O-])O[C@H]1[C@@H](O)[C@H](N2C=N[C@@H]3C(=O)NC([NH-])=N[C@H]32)O[C@@H]1C[O-],CCO[P@](=O)(O)O[C@H]1[C@@H]([O-])[C@H](N2C=N[C@@H]3C(=O)[N-]C([NH-])=N[C@H]32)O[C@@H]1CO,CCO[P@](=O)([O-])O[C@H]1[C@@H]([O-])[C@H](N2C=N[C@@H]3C(=O)NC(N)=N[C@H]32)O[C@@H]1C[O-],CCO[P@](=O)(O)O[C@H]1[C@@H]([O-])[C@H](N2C=N[C@@H]3C(=O)NC([NH-])=N[C@H]32)O[C@@H]1C[O-],CCO[P@](=O)([O-])O[C@H]1[C@@H](O)[C@H](N2C=N[C@@H]3C(=O)[N-]C(N)=N[C@H]32)O[C@@H]1C[O-],CCO[P@](=O)([O-])O[C@H]1[C@@H]([O-])[C@H](N2C=N[C@@H]3C(=O)NC([NH-])=N[C@H]32)O[C@@H]1CO,CCO[P@](=O)([O-])O[C@H]1[C@@H]([O-])[C@H](N2C=N[C@@H]3C(=O)[N-]C(N)=N[C@H]32)O[C@@H]1CO,CCO[P@](=O)([O-])O[C@H]1[C@@H](O)[C@H](N2C=N[C@@H]3C(=O)[N-]C([NH-])=N[C@H]32)O[C@@H]1CO,CCO[P@](=O)(O)O[C@H]1[C@@H]([O-])[C@H](N2C=N[C@@H]3C(=O)[N-]C(N)=N[C@H]32)O[C@@H]1C[O-],CCO[P@](=O)(O)O[C@H]1[C@@H](O)[C@H](N2C=N[C@@H]3C(=O)[N-]C([NH-])=N[C@H]32)O[C@@H]1C[O-]	CCO[P@](=O)(O)O[C@H]1[C@@H]([O-])[C@H](N2C=N[C@@H]3C(=O)[N-]C([NH-])=N[C@H]32)O[C@@H]1C[O-],CCO[P@](=O)([O-])O[C@H]1[C@@H](O)[C@H](N2C=N[C@@H]3C(=O)[N-]C([NH-])=N[C@H]32)O[C@@H]1C[O-],CCO[P@](=O)([O-])O[C@H]1[C@@H]([O-])[C@H](N2C=N[C@@H]3C(=O)NC([NH-])=N[C@H]32)O[C@@H]1C[O-],CCO[P@](=O)([O-])O[C@H]1[C@@H]([O-])[C@H](N2C=N[C@@H]3C(=O)[N-]C([NH-])=N[C@H]32)O[C@@H]1CO,CCO[P@](=O)([O-])O[C@H]1[C@@H]([O-])[C@H](N2C=N[C@@H]3C(=O)[N-]C(N)=N[C@H]32)O[C@@H]1C[O-]	mol30000	CCOP(=O)(O)O[C@H]1[C@@H](O)[C@H](N2C=NC3C(=O)NC(N)=NC32)O[C@@H]1CO
8.26	AttenGpKa training set	1	0	COc1cc2c(cc1OC)[C@@]13CC[NH+]4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43	COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43	mol5161	COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
3.28	AttenGpKa training set	0	-1	O=C(O)[C@H]1O[C@@H](Oc2ccc(I)cc2)[C@H](O)[C@@H](O)[C@@H]1O	O=C(O)[C@H]1O[C@@H](Oc2ccc(I)cc2)[C@H](O)[C@@H]([O-])[C@@H]1O,O=C(O)[C-]1O[C@@H](Oc2ccc(I)cc2)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccc(I)cc2)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccc(I)cc2)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C([O-])[C@H]1O[C@@H](Oc2ccc(I)cc2)[C@H](O)[C@@H](O)[C@@H]1O	mol30001	O=C(O)[C@H]1OC(Oc2ccc(I)cc2)[C@H](O)[C@@H](O)[C@@H]1O
2.5	AttenGpKa training set	0	-1	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1	CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[CH-]c3cccs3)[C@H]2SC1,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H]([N-]C(=O)Cc3cccs3)[C@H]2SC1	mol30002	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1
8.99	AttenGpKa training set	1	0	COc1cc2c(cc1OC)C(=O)[C@@](F)(CC1CC[NH+](Cc3ccccc3)CC1)C2,COc1cc2c(cc1OC)C(=[OH+])[C@@](F)(CC1CCN(Cc3ccccc3)CC1)C2	COc1cc2c(cc1OC)C(=O)[C@@](F)(CC1CCN(Cc3ccccc3)CC1)C2	mol30004	COc1cc2c(cc1OC)C(=O)C(F)(CC1CCN(Cc3ccccc3)CC1)C2
4.6	AttenGpKa training set	0	-1	Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1CC(O)=C(C(N)=O)C(=O)[C@H]1O	Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@H]2[C@@H]1CC(O)=C(C(N)=O)C(=O)[C@H]1O,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1CC(O)=C(C(N)=O)C(=O)[C@H]1O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1CC(O)=C(C([NH-])=O)C(=O)[C@H]1O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1CC([O-])=C(C(N)=O)C(=O)[C@H]1O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1CC(O)=C(C(N)=O)C(=O)[C-]1O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1[CH-]C(O)=C(C(N)=O)C(=O)[C@H]1O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1CC(O)=C(C(N)=O)C(=O)[C@H]1[O-]	mol30005	Cc1c2c(c(O)c3c(O)cccc13)C(=O)OC2C1CC(O)=C(C(N)=O)C(=O)C1O
8.1	AttenGpKa training set	-1	-2	Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@H]2[C@@H]1CC(O)=C(C(N)=O)C(=O)[C@H]1O,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1CC(O)=C(C(N)=O)C(=O)[C@H]1O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1CC(O)=C(C([NH-])=O)C(=O)[C@H]1O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1CC([O-])=C(C(N)=O)C(=O)[C@H]1O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1CC(O)=C(C(N)=O)C(=O)[C-]1O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1[CH-]C(O)=C(C(N)=O)C(=O)[C@H]1O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1CC(O)=C(C(N)=O)C(=O)[C@H]1[O-]	Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1CC(O)=C(C([NH-])=O)C(=O)[C@H]1[O-],Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@H]2[C@@H]1[CH-]C(O)=C(C(N)=O)C(=O)[C@H]1O,Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@H]2[C@@H]1CC(O)=C(C(N)=O)C(=O)[C-]1O,Cc1c2c(c([O-])c3c([O-])cccc13)C(=O)O[C@H]2[C@@H]1CC(O)=C(C(N)=O)C(=O)[C@H]1O,Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@H]2[C@@H]1CC(O)=C(C([NH-])=O)C(=O)[C@H]1O,Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@H]2[C@@H]1CC(O)=C(C(N)=O)C(=O)[C@H]1[O-],Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1CC([O-])=C(C([NH-])=O)C(=O)[C@H]1O,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1[CH-]C(O)=C(C(N)=O)C(=O)[C@H]1O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1CC([O-])=C(C(N)=O)C(=O)[C@H]1[O-],Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1CC([O-])=C(C(N)=O)C(=O)[C@H]1O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1[CH-]C(O)=C(C(N)=O)C(=O)[C-]1O,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1CC(O)=C(C(N)=O)C(=O)[C@H]1[O-],Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1CC(O)=C(C([NH-])=O)C(=O)[C-]1O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1[CH-]C(O)=C(C(N)=O)C(=O)[C@H]1[O-],Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1CC([O-])=C(C(N)=O)C(=O)[C-]1O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1[CH-]C([O-])=C(C(N)=O)C(=O)[C@H]1O,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1CC(O)=C(C([NH-])=O)C(=O)[C@H]1O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1[CH-]C(O)=C(C([NH-])=O)C(=O)[C@H]1O,Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@H]2[C@@H]1CC([O-])=C(C(N)=O)C(=O)[C@H]1O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1CC(O)=C(C(N)=O)C(=O)[C-]1[O-],Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1CC(O)=C(C(N)=O)C(=O)[C-]1O	mol30005	Cc1c2c(c(O)c3c(O)cccc13)C(=O)OC2C1CC(O)=C(C(N)=O)C(=O)C1O
6.49	AttenGpKa training set	1	0	C[NH+]1CC[NH+](c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2)CC1,C[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1,CN1CC[NH+](c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1	CN1CC[NH+](c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2)CC1,CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1,C[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2)CC1	mol652	CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1
1.65	AttenGpKa training set	1	0	COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=[OH+])cc1[C@H](NC(C)=O)CC2,COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@H](NC(C)=[OH+])CC2	COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@H](NC(C)=O)CC2	mol30006	COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2
9.26	AttenGpKa training set	1	0	CC(C)OP(=O)(COCCn1c[nH+]c2cnc(N=C(N)N)nc21)OC(C)C,CC(C)OP(=O)(COCCn1cnc2c[nH+]c(N=C(N)N)nc21)OC(C)C,CC(C)OP(=O)(COCCn1cnc2cnc([NH+]=C(N)N)nc21)OC(C)C,CC(C)OP(=O)(COCCn1cnc2cnc(N=C(N)N)[nH+]c21)OC(C)C,CC(C)OP(=[OH+])(COCCn1cnc2cnc(N=C(N)N)nc21)OC(C)C	CC(C)OP(=O)(COCCn1cnc2cnc(N=C(N)N)nc21)OC(C)C	mol30007	CC(C)OP(=O)(COCCn1cnc2cnc(N=C(N)N)nc21)OC(C)C
9.7	AttenGpKa training set	1	0	c1ccc(CC2CCN(CCCc3c[nH]c4ccc(-n5cn[nH+]c5)cc34)CC2)cc1,c1ccc(CC2CC[NH+](CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1	c1ccc(CC2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1	mol278	c1ccc(CC2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
8.2	AttenGpKa training set	1	0	c1ccc(CN2CC[NH+](CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1,c1ccc(CN2CCN(CCCc3c[nH]c4ccc(-n5cn[nH+]c5)cc34)CC2)cc1,c1ccc(C[NH+]2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1	c1ccc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1	mol16070	c1ccc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
2.84	AttenGpKa training set	0	-1	Cc1o[nH+]c(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-],Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O	Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-]	mol17449	Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
7.1	AttenGpKa training set	-1	-2	C[C@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C-]3C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@@H]3C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@H]([O-])[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@@H]3C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@@H]3C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@@H]3C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@@H]3C(=O)C(C([NH-])=O)=C(O)C[C@@H]3[C@H](O)[C@H]21,C[C@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@@H]3C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@@H]3C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@H](O)[C@H]21	C[C@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C-]3C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@@H]3C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@H]([O-])[C@H]21,C[C@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@@H]3C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc([O-])c2C(=O)C2=C([O-])[C@@H]3C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@H](O)[C@H]21,C[C@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@@H]3C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@H]([O-])[C@H]21,C[C@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@@H]3C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@H]([O-])[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@@H]3C(=O)C(C([NH-])=O)=C(O)C[C@@H]3[C@H]([O-])[C@H]21,C[C@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@@H]3C(=O)C(C([NH-])=O)=C(O)C[C@@H]3[C@H](O)[C@H]21,C[C@]1([O-])c2cccc([O-])c2C(=O)C2=C(O)[C@@H]3C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@@H]3C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@H](O)[C@H]21,C[C@]1([O-])c2cccc(O)c2C(=O)C2=C([O-])[C@@H]3C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@@H]3C(=O)C(C([NH-])=O)=C(O)C[C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C-]3C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C-]3C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@@H]3C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@H]([O-])[C@H]21,C[C@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@@H]3C(=O)C(C([NH-])=O)=C(O)C[C@@H]3[C@H](O)[C@H]21,C[C@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C-]3C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@H](O)[C@H]21,C[C@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@@H]3C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@@H]3C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@H]([O-])[C@H]21,C[C@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@@H]3C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C-]3C(=O)C(C([NH-])=O)=C(O)C[C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C-]3C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@H]([O-])[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@@H]3C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@@H]3C(=O)C(C([NH-])=O)=C([O-])C[C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@@H]3C(=O)C(C([NH-])=O)=C(O)[CH-][C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C-]3C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@@H]3C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@@H]3C(=O)C(C(N)=O)=C([O-])[CH-][C@@H]3[C@H](O)[C@H]21	mol30009	CC1(O)c2cccc(O)c2C(=O)C2=C(O)C3C(=O)C(C(N)=O)=C(O)CC3C(O)C21
11.5	AttenGpKa training set	-3	-4	C[C@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C-]3C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@H]([O-])[C@H]21,C[C@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C-]3C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@@H]3C(=O)C(C(N)=O)=C([O-])[CH-][C@@H]3[C@H]([O-])[C@H]21,C[C@]1([O-])c2cccc(O)c2C(=O)C2=C([O-])[C-]3C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C-]3C(=O)C(C([NH-])=O)=C(O)C[C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc([O-])c2C(=O)C2=C([O-])[C-]3C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@@H]3C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@H]([O-])[C@H]21,C[C@]1([O-])c2cccc([O-])c2C(=O)C2=C(O)[C@@H]3C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@H]([O-])[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C-]3C(=O)C(C([NH-])=O)=C(O)C[C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc([O-])c2C(=O)C2=C([O-])[C@@H]3C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@@H]3C(=O)C(C([NH-])=O)=C([O-])C[C@@H]3[C@H](O)[C@H]21,C[C@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C-]3C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@H]([O-])[C@H]21,C[C@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@@H]3C(=O)C(C([NH-])=O)=C(O)C[C@@H]3[C@H]([O-])[C@H]21,C[C@]1([O-])c2cccc(O)c2C(=O)C2=C([O-])[C@@H]3C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@@H]3C(=O)C(C([NH-])=O)=C(O)[CH-][C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C-]3C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@H](O)[C@H]21,C[C@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@@H]3C(=O)C(C(N)=O)=C([O-])[CH-][C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@@H]3C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@H]([O-])[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@@H]3C(=O)C(C(N)=O)=C([O-])[CH-][C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C-]3C(=O)C(C([NH-])=O)=C(O)[CH-][C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@@H]3C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@H]([O-])[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@@H]3C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@H]([O-])[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C-]3C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@H]([O-])[C@H]21,C[C@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C-]3C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@@H]3C(=O)C(C([NH-])=O)=C([O-])C[C@@H]3[C@H]([O-])[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@@H]3C(=O)C(C([NH-])=O)=C(O)[CH-][C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@@H]3C(=O)C(C([NH-])=O)=C([O-])[CH-][C@@H]3[C@H](O)[C@H]21,C[C@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C-]3C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@@H]3C(=O)C(C(N)=O)=C([O-])[CH-][C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C-]3C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@@H]3C(=O)C(C([NH-])=O)=C([O-])C[C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@@H]3C(=O)C(C([NH-])=O)=C(O)C[C@@H]3[C@H]([O-])[C@H]21	C[C@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@@H]3C(=O)C(C(N)=O)=C([O-])[CH-][C@@H]3[C@H]([O-])[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C-]3C(=O)C(C([NH-])=O)=C(O)[CH-][C@@H]3[C@H]([O-])[C@H]21,C[C@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@@H]3C(=O)C(C(N)=O)=C([O-])[CH-][C@@H]3[C@H]([O-])[C@H]21,C[C@]1([O-])c2cccc([O-])c2C(=O)C2=C(O)[C@@H]3C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@H]([O-])[C@H]21,C[C@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C-]3C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@H]([O-])[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C-]3C(=O)C(C([NH-])=O)=C(O)C[C@@H]3[C@H]([O-])[C@H]21,C[C@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C-]3C(=O)C(C(N)=O)=C([O-])[CH-][C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@@H]3C(=O)C(C([NH-])=O)=C([O-])C[C@@H]3[C@H]([O-])[C@H]21,C[C@]1([O-])c2cccc([O-])c2C(=O)C2=C([O-])[C-]3C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@H](O)[C@H]21,C[C@]1([O-])c2cccc([O-])c2C(=O)C2=C(O)[C@@H]3C(=O)C(C([NH-])=O)=C(O)[CH-][C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc([O-])c2C(=O)C2=C([O-])[C-]3C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@H](O)[C@H]21,C[C@]1([O-])c2cccc(O)c2C(=O)C2=C([O-])[C-]3C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc([O-])c2C(=O)C2=C([O-])[C-]3C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@H]([O-])[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@@H]3C(=O)C(C([NH-])=O)=C(O)[CH-][C@@H]3[C@H]([O-])[C@H]21,C[C@]1([O-])c2cccc(O)c2C(=O)C2=C([O-])[C@@H]3C(=O)C(C(N)=O)=C([O-])[CH-][C@@H]3[C@H](O)[C@H]21,C[C@]1([O-])c2cccc(O)c2C(=O)C2=C([O-])[C@@H]3C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@H]([O-])[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C-]3C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@H]([O-])[C@H]21,C[C@]1(O)c2cccc([O-])c2C(=O)C2=C([O-])[C@@H]3C(=O)C(C([NH-])=O)=C(O)C[C@@H]3[C@H]([O-])[C@H]21,C[C@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@@H]3C(=O)C(C([NH-])=O)=C([O-])[CH-][C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@@H]3C(=O)C(C([NH-])=O)=C([O-])C[C@@H]3[C@H]([O-])[C@H]21,C[C@]1([O-])c2cccc([O-])c2C(=O)C2=C(O)[C@@H]3C(=O)C(C(N)=O)=C([O-])[CH-][C@@H]3[C@H](O)[C@H]21,C[C@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@@H]3C(=O)C(C([NH-])=O)=C(O)[CH-][C@@H]3[C@H]([O-])[C@H]21,C[C@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C-]3C(=O)C(C([NH-])=O)=C([O-])C[C@@H]3[C@H](O)[C@H]21,C[C@]1([O-])c2cccc([O-])c2C(=O)C2=C([O-])[C@@H]3C(=O)C(C([NH-])=O)=C(O)C[C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C-]3C(=O)C(C([NH-])=O)=C([O-])C[C@@H]3[C@H]([O-])[C@H]21,C[C@]1([O-])c2cccc([O-])c2C(=O)C2=C(O)[C-]3C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@H]([O-])[C@H]21,C[C@]1([O-])c2cccc([O-])c2C(=O)C2=C(O)[C-]3C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C-]3C(=O)C(C([NH-])=O)=C(O)C[C@@H]3[C@H]([O-])[C@H]21,C[C@]1([O-])c2cccc(O)c2C(=O)C2=C([O-])[C@@H]3C(=O)C(C([NH-])=O)=C(O)C[C@@H]3[C@H]([O-])[C@H]21,C[C@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C-]3C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@H]([O-])[C@H]21,C[C@]1(O)c2cccc([O-])c2C(=O)C2=C([O-])[C@@H]3C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@H]([O-])[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C-]3C(=O)C(C([NH-])=O)=C(O)[CH-][C@@H]3[C@H](O)[C@H]21	mol30009	CC1(O)c2cccc(O)c2C(=O)C2=C(O)C3C(=O)C(C(N)=O)=C(O)CC3C(O)C21
5.97	AttenGpKa training set	-1	-2	C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)C[C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)C[C@@H]3C[C@@H]21	C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C([NH-])=O)=C(O)C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C([NH-])=O)=C(O)C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[CH-][C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3([O-])C(=O)C(C(N)=O)=C(O)C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)[CH-][C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C([O-])C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C([O-])C[C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C([O-])C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)C[C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)C[C@@H]3C[C@@H]21	mol30010	C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)C[C@@H]3C[C@@H]21
8.56	AttenGpKa training set	-2	-3	C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C([NH-])=O)=C(O)C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C([NH-])=O)=C(O)C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[CH-][C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3([O-])C(=O)C(C(N)=O)=C(O)C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)[CH-][C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C([O-])C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C([O-])C[C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C([O-])C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)C[C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)C[C@@H]3C[C@@H]21	C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C([NH-])=O)=C(O)C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C([NH-])=O)=C(O)C[C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C([O-])C[C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc([O-])c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C([NH-])=O)=C([O-])C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C([NH-])=O)=C(O)C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[CH-][C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[CH-][C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C([O-])[CH-][C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C([NH-])=O)=C(O)[CH-][C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C([NH-])=O)=C([O-])C[C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])C[C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3([O-])C(=O)C(C(N)=O)=C([O-])C[C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C([O-])[C@]3([O-])C(=O)C(C(N)=O)=C(O)C[C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc([O-])c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)[CH-][C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3([O-])C(=O)C(C([NH-])=O)=C(O)C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C([O-])[CH-][C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C([O-])C[C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C([O-])C[C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)[CH-][C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C([O-])C[C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C([O-])C[C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C([O-])C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C([O-])[C@]3([O-])C(=O)C(C(N)=O)=C(O)C[C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C([NH-])=O)=C(O)C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C([NH-])=O)=C(O)[CH-][C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3([O-])C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3C[C@@H]21	mol30010	C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)C[C@@H]3C[C@@H]21
4.6	AttenGpKa training set	1	0	COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2ccc(C#N)cc2)[NH+]2CCC[C@@H]32)cc1	COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2ccc(C#N)cc2)N2CCC[C@@H]32)cc1	mol279	COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2ccc(C#N)cc2)N2CCC[C@@H]32)cc1
3.94	AttenGpKa training set	0	-1	O=C(O)[C@H]1C[C@@H](Oc2ccc3oc4cccc(O)c4c(=O)c3c2)[C@H](O)[C@@H](O)[C@@H]1O	O=C(O)[C@H]1C[C@@H](Oc2ccc3oc4cccc(O)c4c(=O)c3c2)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C([O-])[C@H]1C[C@@H](Oc2ccc3oc4cccc(O)c4c(=O)c3c2)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1C[C@@H](Oc2ccc3oc4cccc(O)c4c(=O)c3c2)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C(O)[C@H]1C[C@@H](Oc2ccc3oc4cccc([O-])c4c(=O)c3c2)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1C[C@@H](Oc2ccc3oc4cccc(O)c4c(=O)c3c2)[C@H](O)[C@@H]([O-])[C@@H]1O	mol30011	O=C(O)[C@H]1C[C@@H](Oc2ccc3oc4cccc(O)c4c(=O)c3c2)[C@H](O)[C@@H](O)[C@@H]1O
5.12	AttenGpKa training set	0	-1	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3[CH-]C(=O)[C@]12C,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)[CH-][C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C-]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)[CH-]C[C@]4(C)[C@H]3CC(=O)[C@]12C,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4[CH-]C(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C,C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C	mol30012	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
4.78	AttenGpKa training set	-1	-2	Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1,[NH3+]c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1,[NH3+]c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1	Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1	mol11159	Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
7.35	AttenGpKa training set	-2	-3	Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1	Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1	mol11159	Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
3.0	AttenGpKa training set	1	0	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C(=O)CC[NH+]32)cc1	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C(=O)CCN32)cc1	mol280	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C(=O)CCN32)cc1
2.9	AttenGpKa training set	1	0	OC[C@H]1O[C@H](On2cnc3[nH+]cnc(NCc4ccccc4)c32)[C@H](O)[C@@H](O)[C@@H]1O,O[C@@H]1[C@@H](O)[C@@H](On2cnc3ncnc(NCc4ccccc4)c32)O[C@H](C[OH2+])[C@H]1O,OC[C@H]1O[C@H](On2c[nH+]c3ncnc(NCc4ccccc4)c32)[C@H](O)[C@@H](O)[C@@H]1O,OC[C@H]1O[C@H](On2cnc3ncnc(NCc4ccccc4)c32)[C@H]([OH2+])[C@@H](O)[C@@H]1O,OC[C@H]1O[C@H](On2cnc3ncnc(NCc4ccccc4)c32)[C@H](O)[C@@H](O)[C@@H]1[OH2+],OC[C@H]1O[C@H](On2cnc3nc[nH+]c(NCc4ccccc4)c32)[C@H](O)[C@@H](O)[C@@H]1O,OC[C@H]1O[C@H](On2cnc3ncnc([NH2+]Cc4ccccc4)c32)[C@H](O)[C@@H](O)[C@@H]1O,OC[C@H]1O[C@H](On2cnc3ncnc(NCc4ccccc4)c32)[C@H](O)[C@@H]([OH2+])[C@@H]1O	OC[C@H]1O[C@H](On2cnc3ncnc(NCc4ccccc4)c32)[C@H](O)[C@@H](O)[C@@H]1O	mol30013	OC[C@H]1OC(On2cnc3ncnc(NCc4ccccc4)c32)[C@H](O)[C@@H](O)[C@@H]1O
6.3	AttenGpKa training set	1	0	CC[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C#N)cc1)[NH+]1CCC[C@@H]21,CC[C@@H]1[C@@H]2[C@H](C(=[OH+])N1Cc1ccc(F)cc1)[C@H](c1ccc(C#N)cc1)N1CCC[C@@H]21,CC[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C#[NH+])cc1)N1CCC[C@@H]21	CC[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C#N)cc1)N1CCC[C@@H]21	mol30014	CC[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C#N)cc1)N1CCC[C@@H]21
5.9	AttenGpKa training set	1	0	CCN(CC)C(=[OH+])[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1OC(C)=O,CCN(CC)C(=O)[C@H]1C[NH+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1OC(C)=O,CCN(CC)C(=O)[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1OC(C)=[OH+]	CCN(CC)C(=O)[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1OC(C)=O	mol30015	CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O
4.6	AttenGpKa training set	1	0	CC(=[OH+])OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=[OH+])[C@H](N)c3ccccc3)[C@H]2SC1,CC(=O)OCC1=C(C(O)=[OH+])N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1,CC(=O)OCC1=C(C(=O)O)N2C(=[OH+])[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccccc3)[C@H]2SC1	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1,CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccccc3)[C@H]2SC1	mol30016	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1
7.1	AttenGpKa training set	0	-1	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1,CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccccc3)[C@H]2SC1	CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C-](N)c3ccccc3)[C@H]2SC1,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H]([N-]C(=O)[C@H](N)c3ccccc3)[C@H]2SC1	mol30016	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1
4.2	AttenGpKa training set	1	0	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@H](O)CC[NH+]32)cc1	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@H](O)CCN32)cc1	mol283	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@H](O)CCN32)cc1
3.8	AttenGpKa training set	1	0	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@H](O)C[NH+]32)cc1	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@H](O)CN32)cc1	mol281	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@H](O)CN32)cc1
3.6	AttenGpKa training set	1	0	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@@H](O)C[NH+]32)cc1	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@@H](O)CN32)cc1	mol282	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@@H](O)CN32)cc1
3.13	AttenGpKa training set	1	0	NCCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O,[NH3+]CCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O,[NH3+]CCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O,[NH3+]CCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)[O-]	[NH3+]CCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-],[NH3+]CCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O,NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O,[NH3+]CCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)[O-],NCCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)[O-],NCCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O	mol20390	NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
7.2	AttenGpKa training set	0	-1	[NH3+]CCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-],[NH3+]CCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O,NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O,[NH3+]CCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)[O-],NCCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)[O-],NCCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O	NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)[O-],NCCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-],NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O,[NH3+]CCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-]	mol20390	NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
7.62	AttenGpKa training set	1	0	CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cccc4c3[C@H](C[C@H]21)C[NH+]4C,CN1C[C@H]2C[C@@H]3[C@H](C[C@@H](CNC(=[OH+])OCc4ccccc4)CN3C)c3cccc1c32,CN1C[C@H]2C[C@@H]3[C@H](C[C@@H](CNC(=O)OCc4ccccc4)C[NH+]3C)c3cccc1c32	CN1C[C@H]2C[C@@H]3[C@H](C[C@@H](CNC(=O)OCc4ccccc4)CN3C)c3cccc1c32	mol30017	CN1CC2C[C@@H]3[C@H](C[C@@H](CNC(=O)OCc4ccccc4)CN3C)c3cccc1c32
4.47	AttenGpKa training set	2	1	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[NH+]32)cc1	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[NH+]32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1	mol284	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1
11.14	AttenGpKa training set	1	0	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[NH+]32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1	mol284	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1
11.14	AttenGpKa training set	1	0	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3CCCN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3CCC[NH+]32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@H]3CCCN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3CCCN32)cc1	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3CCCN32)cc1	mol30018	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3C3CCCN32)cc1
4.47	AttenGpKa training set	2	1	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3CCC[NH+]32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3CCCN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3CCC[NH+]32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@H]3CCCN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@H]3CCCN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@H]3CCC[NH+]32)cc1	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3CCCN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3CCC[NH+]32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@H]3CCCN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3CCCN32)cc1	mol30018	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3C3CCCN32)cc1
7.99	AttenGpKa training set	1	0	COc1ccccc1OCC[NH2+]C[C@H](O)COc1cccc2[nH]c3ccccc3c12	COc1ccccc1OCCNC[C@H](O)COc1cccc2[nH]c3ccccc3c12	mol63	COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12
7.79	AttenGpKa training set	1	0	CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)[NH+](C)C1	CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)N(C)C1	mol504	CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)N(C)C1
4.12	AttenGpKa training set	1	0	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[NH+]32)cc1F	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1F	mol285	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1F
3.3	AttenGpKa training set	1	0	[NH+]#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@@H](F)CCN32)cc1,N#Cc1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@@H](F)CCN32)cc1,N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3[C@@H](F)CCN32)cc1,N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@@H](F)CC[NH+]32)cc1	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@@H](F)CCN32)cc1	mol30019	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@@H](F)CCN32)cc1
4.16	AttenGpKa training set	1	0	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[NH+]32)c(F)c1	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)c(F)c1	mol286	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)c(F)c1
3.3	AttenGpKa training set	1	0	[NH+]#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@H](F)CCN32)cc1,N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3[C@H](F)CCN32)cc1,N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@H](F)CC[NH+]32)cc1,N#Cc1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@H](F)CCN32)cc1	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@H](F)CCN32)cc1	mol30020	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@H](F)CCN32)cc1
3.1	AttenGpKa training set	0	-1	CCOC(=O)C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O	CCOC(=O)C(c1c([O-])c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O,CCOC(=O)[C-](c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O	mol30021	CCOC(=O)C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O
4.68	AttenGpKa training set	0	-1	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	mol1991	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
7.9	AttenGpKa training set	1	0	CCOCCn1c(CN2CCN(CCCCn3ccc[nH+]3)CC2)nc2ccccc21,CCOCCn1c(CN2CCN(CCCCn3cccn3)CC2)[nH+]c2ccccc21,CCOCCn1c(C[NH+]2CCN(CCCCn3cccn3)CC2)nc2ccccc21,CCOCCn1c(CN2CC[NH+](CCCCn3cccn3)CC2)nc2ccccc21	CCOCCn1c(CN2CCN(CCCCn3cccn3)CC2)nc2ccccc21	mol14383	CCOCCn1c(CN2CCN(CCCCn3cccn3)CC2)nc2ccccc21
4.8	AttenGpKa training set	2	1	CCOCCn1c(C[NH+]2CCN(CCCCn3ccc[nH+]3)CC2)nc2ccccc21,CCOCCn1c(C[NH+]2CCN(CCCCn3cccn3)CC2)[nH+]c2ccccc21,CCOCCn1c(CN2CCN(CCCCn3ccc[nH+]3)CC2)[nH+]c2ccccc21,CCOCCn1c(C[NH+]2CC[NH+](CCCCn3cccn3)CC2)nc2ccccc21,CCOCCn1c(CN2CC[NH+](CCCCn3ccc[nH+]3)CC2)nc2ccccc21,CCOCCn1c(CN2CC[NH+](CCCCn3cccn3)CC2)[nH+]c2ccccc21	CCOCCn1c(CN2CCN(CCCCn3ccc[nH+]3)CC2)nc2ccccc21,CCOCCn1c(CN2CCN(CCCCn3cccn3)CC2)[nH+]c2ccccc21,CCOCCn1c(C[NH+]2CCN(CCCCn3cccn3)CC2)nc2ccccc21,CCOCCn1c(CN2CC[NH+](CCCCn3cccn3)CC2)nc2ccccc21	mol14383	CCOCCn1c(CN2CCN(CCCCn3cccn3)CC2)nc2ccccc21
8.5	AttenGpKa training set	1	0	CCOCCn1c([NH+]2CCCN(CCCCn3cccn3)CC2)nc2ccccc21,CCOCCn1c(N2CCCN(CCCCn3cccn3)CC2)[nH+]c2ccccc21,CCOCCn1c(N2CCCN(CCCCn3ccc[nH+]3)CC2)nc2ccccc21,CCOCCn1c(N2CCC[NH+](CCCCn3cccn3)CC2)nc2ccccc21	CCOCCn1c(N2CCCN(CCCCn3cccn3)CC2)nc2ccccc21	mol14382	CCOCCn1c(N2CCCN(CCCCn3cccn3)CC2)nc2ccccc21
4.9	AttenGpKa training set	2	1	CCOCCn1c(N2CCC[NH+](CCCCn3cccn3)CC2)[nH+]c2ccccc21,CCOCCn1c(N2CCC[NH+](CCCCn3ccc[nH+]3)CC2)nc2ccccc21,CCOCCn1c([NH+]2CCC[NH+](CCCCn3cccn3)CC2)nc2ccccc21,CCOCCn1c([NH+]2CCCN(CCCCn3cccn3)CC2)[nH+]c2ccccc21,CCOCCn1c([NH+]2CCCN(CCCCn3ccc[nH+]3)CC2)nc2ccccc21,CCOCCn1c(N2CCCN(CCCCn3ccc[nH+]3)CC2)[nH+]c2ccccc21	CCOCCn1c([NH+]2CCCN(CCCCn3cccn3)CC2)nc2ccccc21,CCOCCn1c(N2CCCN(CCCCn3cccn3)CC2)[nH+]c2ccccc21,CCOCCn1c(N2CCCN(CCCCn3ccc[nH+]3)CC2)nc2ccccc21,CCOCCn1c(N2CCC[NH+](CCCCn3cccn3)CC2)nc2ccccc21	mol14382	CCOCCn1c(N2CCCN(CCCCn3cccn3)CC2)nc2ccccc21
4.39	AttenGpKa training set	0	-1	CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21	CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21	mol21029	CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21
6.2	AttenGpKa training set	1	0	COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CC[NH+]1C	COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C	mol5203	COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C
6.52	AttenGpKa training set	1	0	COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CC[NH+]1C,COc1ccc2c(c1OC)C(=[OH+])O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C	COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C	mol30024	COc1ccc2c(c1OC)C(=O)OC2C1c2c(cc3c(c2OC)OCO3)CCN1C
2.83	AttenGpKa training set	3	2	Cc1ccc(Cc2c[nH]c([NH2+]CCSCc3ccc(C[NH+](C)C)o3)[nH+]c2=O)cn1,Cc1ccc(Cc2c[nH]c([NH2+]CCSCc3ccc(CN(C)C)o3)[nH+]c2=[OH+])cn1,Cc1ccc(Cc2c[nH]c(NCCSCc3ccc(C[NH+](C)C)o3)[nH+]c2=O)c[nH+]1,Cc1ccc(Cc2c[nH]c([NH2+]CCSCc3ccc(C[NH+](C)C)o3)nc2=[OH+])cn1,Cc1ccc(Cc2c[nH]c([NH2+]CCSCc3ccc(C[NH+](C)C)o3)nc2=O)c[nH+]1,Cc1ccc(Cc2c[nH]c(NCCSCc3ccc(C[NH+](C)C)o3)nc2=[OH+])c[nH+]1,Cc1ccc(Cc2c[nH]c(NCCSCc3ccc(C[NH+](C)C)o3)[nH+]c2=[OH+])cn1,Cc1ccc(Cc2c[nH]c([NH2+]CCSCc3ccc(CN(C)C)o3)nc2=[OH+])c[nH+]1,Cc1ccc(Cc2c[nH]c([NH2+]CCSCc3ccc(CN(C)C)o3)[nH+]c2=O)c[nH+]1,Cc1ccc(Cc2c[nH]c(NCCSCc3ccc(CN(C)C)o3)[nH+]c2=[OH+])c[nH+]1	Cc1ccc(Cc2c[nH]c(NCCSCc3ccc(CN(C)C)o3)nc2=[OH+])c[nH+]1,Cc1ccc(Cc2c[nH]c(NCCSCc3ccc(CN(C)C)o3)[nH+]c2=[OH+])cn1,Cc1ccc(Cc2c[nH]c([NH2+]CCSCc3ccc(CN(C)C)o3)nc2=[OH+])cn1,Cc1ccc(Cc2c[nH]c(NCCSCc3ccc(CN(C)C)o3)[nH+]c2=O)c[nH+]1,Cc1ccc(Cc2c[nH]c(NCCSCc3ccc(C[NH+](C)C)o3)nc2=O)c[nH+]1,Cc1ccc(Cc2c[nH]c(NCCSCc3ccc(C[NH+](C)C)o3)nc2=[OH+])cn1,Cc1ccc(Cc2c[nH]c(NCCSCc3ccc(C[NH+](C)C)o3)[nH+]c2=O)cn1,Cc1ccc(Cc2c[nH]c([NH2+]CCSCc3ccc(CN(C)C)o3)[nH+]c2=O)cn1,Cc1ccc(Cc2c[nH]c([NH2+]CCSCc3ccc(C[NH+](C)C)o3)nc2=O)cn1,Cc1ccc(Cc2c[nH]c([NH2+]CCSCc3ccc(CN(C)C)o3)nc2=O)c[nH+]1	mol30025	Cc1ccc(Cc2c[nH]c(NCCSCc3ccc(CN(C)C)o3)nc2=O)cn1
5.93	AttenGpKa training set	2	1	Cc1ccc(Cc2c[nH]c(NCCSCc3ccc(CN(C)C)o3)nc2=[OH+])c[nH+]1,Cc1ccc(Cc2c[nH]c(NCCSCc3ccc(CN(C)C)o3)[nH+]c2=[OH+])cn1,Cc1ccc(Cc2c[nH]c([NH2+]CCSCc3ccc(CN(C)C)o3)nc2=[OH+])cn1,Cc1ccc(Cc2c[nH]c(NCCSCc3ccc(CN(C)C)o3)[nH+]c2=O)c[nH+]1,Cc1ccc(Cc2c[nH]c(NCCSCc3ccc(C[NH+](C)C)o3)nc2=O)c[nH+]1,Cc1ccc(Cc2c[nH]c(NCCSCc3ccc(C[NH+](C)C)o3)nc2=[OH+])cn1,Cc1ccc(Cc2c[nH]c(NCCSCc3ccc(C[NH+](C)C)o3)[nH+]c2=O)cn1,Cc1ccc(Cc2c[nH]c([NH2+]CCSCc3ccc(CN(C)C)o3)[nH+]c2=O)cn1,Cc1ccc(Cc2c[nH]c([NH2+]CCSCc3ccc(C[NH+](C)C)o3)nc2=O)cn1,Cc1ccc(Cc2c[nH]c([NH2+]CCSCc3ccc(CN(C)C)o3)nc2=O)c[nH+]1	Cc1ccc(Cc2c[nH]c([NH2+]CCSCc3ccc(CN(C)C)o3)nc2=O)cn1,Cc1ccc(Cc2c[nH]c(NCCSCc3ccc(CN(C)C)o3)[nH+]c2=O)cn1,Cc1ccc(Cc2c[nH]c(NCCSCc3ccc(CN(C)C)o3)nc2=O)c[nH+]1,Cc1ccc(Cc2c[nH]c(NCCSCc3ccc(CN(C)C)o3)nc2=[OH+])cn1,Cc1ccc(Cc2c[nH]c(NCCSCc3ccc(C[NH+](C)C)o3)nc2=O)cn1	mol30025	Cc1ccc(Cc2c[nH]c(NCCSCc3ccc(CN(C)C)o3)nc2=O)cn1
8.27	AttenGpKa training set	1	0	Cc1ccc(Cc2c[nH]c([NH2+]CCSCc3ccc(CN(C)C)o3)nc2=O)cn1,Cc1ccc(Cc2c[nH]c(NCCSCc3ccc(CN(C)C)o3)[nH+]c2=O)cn1,Cc1ccc(Cc2c[nH]c(NCCSCc3ccc(CN(C)C)o3)nc2=O)c[nH+]1,Cc1ccc(Cc2c[nH]c(NCCSCc3ccc(CN(C)C)o3)nc2=[OH+])cn1,Cc1ccc(Cc2c[nH]c(NCCSCc3ccc(C[NH+](C)C)o3)nc2=O)cn1	Cc1ccc(Cc2c[nH]c(NCCSCc3ccc(CN(C)C)o3)nc2=O)cn1	mol30025	Cc1ccc(Cc2c[nH]c(NCCSCc3ccc(CN(C)C)o3)nc2=O)cn1
9.64	AttenGpKa training set	0	-1	Cc1ccc(Cc2c[nH]c(NCCSCc3ccc(CN(C)C)o3)nc2=O)cn1	Cc1ccc(Cc2c[n-]c(NCCSCc3ccc(CN(C)C)o3)nc2=O)cn1,Cc1ccc(Cc2c[nH]c([N-]CCSCc3ccc(CN(C)C)o3)nc2=O)cn1	mol30025	Cc1ccc(Cc2c[nH]c(NCCSCc3ccc(CN(C)C)o3)nc2=O)cn1
6.42	AttenGpKa training set	1	0	Clc1ccc(CO[C@@H](Cn2cc[nH+]c2)c2ccc(Cl)cc2Cl)c(Cl)c1	Clc1ccc(CO[C@@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1	mol30026	Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
2.7	AttenGpKa training set	0	-1	CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O	CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-]	mol17475	CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
7.98	AttenGpKa training set	1	0	COc1ccc([C@@H]2Sc3ccccc3N(CC[NH+](C)C)C(=O)[C@@H]2OC(C)=O)cc1	COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1	mol64	COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
9.85	AttenGpKa training set	1	0	CCCOP(=[OH+])(COCCn1cnc2c(N)nc(N=C(N)N)nc21)OCCC,CCCOP(=O)(COCCn1cnc2c(N)[nH+]c(N=C(N)N)nc21)OCCC,CCCOP(=O)(COCCn1c[nH+]c2c(N)nc(N=C(N)N)nc21)OCCC,CCCOP(=O)(COCCn1cnc2c(N)nc([NH+]=C(N)N)nc21)OCCC,CCCOP(=O)(COCCn1cnc2c(N)nc(N=C(N)N)[nH+]c21)OCCC,CCCOP(=O)(COCCn1cnc2c([NH3+])nc(N=C(N)N)nc21)OCCC	CCCOP(=O)(COCCn1cnc2c(N)nc(N=C(N)N)nc21)OCCC	mol30027	CCCOP(=O)(COCCn1cnc2c(N)nc(N=C(N)N)nc21)OCCC
15.3	AttenGpKa training set	0	-1	COC(=O)[C@@H]1CO[C@@H](C)[C@@H]2CN3CCc4c([nH]c5cc(OC)c(OC)cc45)[C@H]3C[C@@H]21	COC(=O)[C@@H]1CO[C@@H](C)[C@@H]2CN3CCc4c([n-]c5cc(OC)c(OC)cc45)[C@H]3C[C@@H]21	mol30028	COC(=O)[C@@H]1CO[C@@H](C)[C@@H]2CN3CCc4c([nH]c5cc(OC)c(OC)cc45)[C@H]3C[C@@H]21
3.4	AttenGpKa training set	1	0	O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12	O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)O)=C([CH-][n+]3ccccc3)CS[C@H]12,O=C(Cc1cccs1)[N-][C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12,O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12,O=C([CH-]c1cccs1)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12	mol30029	O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12
8.9	AttenGpKa training set	-2	-3	C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@@H]([O-])[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C([O-])C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@@H]([O-])[C@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@@H]([O-])[C@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@@H]([O-])[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)[CH-][C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C([NH-])=O)=C(O)C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C([NH-])=O)=C(O)C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@@H]([O-])[C@H]21,C[C@@]1([O-])c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)C[C@@H]3[C@@H]([O-])[C@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[CH-][C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3([O-])C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@@H]([O-])[C@H]21	C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@@H]([O-])[C@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@@H]([O-])[C@H]21,C[C@@]1([O-])c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@@H]([O-])[C@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C([O-])[C@]3([O-])C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C([O-])C[C@@H]3[C@@H]([O-])[C@H]21,C[C@@]1([O-])c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@@H]([O-])[C@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C([NH-])=O)=C(O)C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C([O-])[C@]3([O-])C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1([O-])c2cccc([O-])c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@@H]([O-])[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3([O-])C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@@H](O)[C@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[CH-][C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@@H]([O-])[C@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C([O-])C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C([NH-])=O)=C(O)C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C([NH-])=O)=C([O-])C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@@H]([O-])[C@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@@H]([O-])[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@@H]([O-])[C@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)[CH-][C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3([O-])C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)[CH-][C@@H]3[C@@H]([O-])[C@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)C[C@@H]3[C@@H]([O-])[C@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@@H](O)[C@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@@H]([O-])[C@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C([NH-])=O)=C(O)C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3([O-])C(=O)C(C([NH-])=O)=C(O)C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@@H]([O-])[C@H]21	mol30030	CC1(O)c2cccc(O)c2C(=O)C2=C(O)C3(O)C(=O)C(C(N)=O)=C(O)CC3C(O)C21
6.8	AttenGpKa training set	-1	-2	C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@@H]([O-])[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@@H](O)[C@H]21	C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@@H]([O-])[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C([O-])C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@@H]([O-])[C@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@@H]([O-])[C@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@@H]([O-])[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)[CH-][C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C([NH-])=O)=C(O)C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C([NH-])=O)=C(O)C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@@H]([O-])[C@H]21,C[C@@]1([O-])c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)C[C@@H]3[C@@H]([O-])[C@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[CH-][C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3([O-])C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@@H]([O-])[C@H]21	mol30030	CC1(O)c2cccc(O)c2C(=O)C2=C(O)C3(O)C(=O)C(C(N)=O)=C(O)CC3C(O)C21
8.7	AttenGpKa training set	1	0	F[C@H](Cc1c[nH]c2ccc(-n3cn[nH+]c3)cc12)CN1CCC(Cc2ccccc2)CC1,F[C@H](Cc1c[nH]c2ccc(-n3cnnc3)cc12)C[NH+]1CCC(Cc2ccccc2)CC1	F[C@H](Cc1c[nH]c2ccc(-n3cnnc3)cc12)CN1CCC(Cc2ccccc2)CC1	mol291	FC(Cc1c[nH]c2ccc(-n3cnnc3)cc12)CN1CCC(Cc2ccccc2)CC1
8.8	AttenGpKa training set	1	0	FC1(Cc2ccccc2)CCN(CCCc2c[nH]c3ccc(-n4cn[nH+]c4)cc23)CC1,FC1(Cc2ccccc2)CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1	FC1(Cc2ccccc2)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1	mol290	FC1(Cc2ccccc2)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
11.15	AttenGpKa training set	1	0	C=C[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)[NH+]1CCC[C@@H]21,C=C[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(N)=[NH2+])cc1)N1CCC[C@@H]21	C=C[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)N1CCC[C@@H]21	mol292	C=C[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)N1CCC[C@@H]21
6.02	AttenGpKa training set	2	1	C=C[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(N)=[NH2+])cc1)[NH+]1CCC[C@@H]21	C=C[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)[NH+]1CCC[C@@H]21,C=C[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(N)=[NH2+])cc1)N1CCC[C@@H]21	mol292	C=C[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)N1CCC[C@@H]21
4.2	AttenGpKa training set	1	0	CO[C@@H]1CC[NH+]2[C@@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C#N)cc1	CO[C@@H]1CCN2[C@@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C#N)cc1	mol294	CO[C@@H]1CCN2[C@@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C#N)cc1
4.2	AttenGpKa training set	1	0	CO[C@H]1CCN2[C@@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C#[NH+])cc1,CO[C@H]1CCN2[C@@H]1[C@@H]1C(=[OH+])N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C#N)cc1,CO[C@H]1CC[NH+]2[C@@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C#N)cc1,CO[C@H]1CCN2[C@@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=[OH+])[C@@H]1[C@@H]2c1ccc(C#N)cc1	CO[C@H]1CCN2[C@@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C#N)cc1	mol30031	CO[C@H]1CCN2[C@@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C#N)cc1
11.15	AttenGpKa training set	1	0	CC[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(N)=[NH2+])cc1)N1CCC[C@@H]21,CC[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)[NH+]1CCC[C@@H]21	CC[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)N1CCC[C@@H]21	mol295	CC[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)N1CCC[C@@H]21
6.27	AttenGpKa training set	2	1	CC[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(N)=[NH2+])cc1)[NH+]1CCC[C@@H]21	CC[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(N)=[NH2+])cc1)N1CCC[C@@H]21,CC[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)[NH+]1CCC[C@@H]21	mol295	CC[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)N1CCC[C@@H]21
3.39	AttenGpKa training set	1	0	CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[nH+][nH]2)cc1,CCCCc1[nH+]c(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2n[nH+]n[nH]2)cc1,CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2[nH]nn[nH+]2)cc1	CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1	mol20391	CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
4.84	AttenGpKa training set	0	-1	CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1	CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	mol20391	CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
4.14	AttenGpKa training set	2	1	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@@H](O)CCN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3[C@@H](O)CCN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3[C@@H](O)CC[NH+]32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@@H](O)CC[NH+]32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3[C@@H](O)CCN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3[C@@H]([OH2+])CCN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@@H]([OH2+])CC[NH+]32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@@H](O)CC[NH+]32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@@H]([OH2+])CCN32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@@H]([OH2+])CCN32)cc1	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3[C@@H](O)CCN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@@H](O)CC[NH+]32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@@H](O)CCN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@@H](O)CCN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@@H]([OH2+])CCN32)cc1	mol30032	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3C3[C@@H](O)CCN32)cc1
11.09	AttenGpKa training set	1	0	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@@H](O)C[NH+]32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@@H](O)CN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@@H]([OH2+])CN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3C[C@@H](O)CN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@@H](O)CN32)cc1	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@@H](O)CN32)cc1	mol30033	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3C3C[C@@H](O)CN32)cc1
3.85	AttenGpKa training set	2	1	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@@H](O)CN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3C[C@@H](O)C[NH+]32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@@H]([OH2+])C[NH+]32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3C[C@@H]([OH2+])CN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@@H](O)C[NH+]32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@@H]([OH2+])CN32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@@H](O)C[NH+]32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3C[C@@H](O)CN32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@@H]([OH2+])CN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3C[C@@H](O)CN32)cc1	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@@H](O)C[NH+]32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@@H](O)CN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@@H]([OH2+])CN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3C[C@@H](O)CN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@@H](O)CN32)cc1	mol30033	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3C3C[C@@H](O)CN32)cc1
11.28	AttenGpKa training set	1	0	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@H]([OH2+])CCN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3[C@H](O)CCN32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@H](O)CCN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@H](O)CCN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@H](O)CC[NH+]32)cc1	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@H](O)CCN32)cc1	mol30034	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3C3[C@H](O)CCN32)cc1
4.19	AttenGpKa training set	2	1	N=C(N)c1ccc([C@@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3[C@@H](O)CCN32)cc1,NC(=[NH2+])c1ccc([C@@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@@H]([OH2+])CCN32)cc1,N=C(N)c1ccc([C@@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@@H]([OH2+])CCN32)cc1,NC(=[NH2+])c1ccc([C@@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@@H](O)CCN32)cc1,N=C(N)c1ccc([C@@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3[C@@H]([OH2+])CCN32)cc1,NC(=[NH2+])c1ccc([C@@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@@H](O)CC[NH+]32)cc1,N=C(N)c1ccc([C@@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@@H](O)CC[NH+]32)cc1,N=C(N)c1ccc([C@@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@@H]([OH2+])CC[NH+]32)cc1,NC(=[NH2+])c1ccc([C@@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3[C@@H](O)CCN32)cc1,N=C(N)c1ccc([C@@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3[C@@H](O)CC[NH+]32)cc1	N=C(N)c1ccc([C@@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@@H]([OH2+])CCN32)cc1,N=C(N)c1ccc([C@@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@@H](O)CCN32)cc1,N=C(N)c1ccc([C@@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3[C@@H](O)CCN32)cc1,NC(=[NH2+])c1ccc([C@@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@@H](O)CCN32)cc1,N=C(N)c1ccc([C@@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@@H](O)CC[NH+]32)cc1	mol30035	N=C(N)c1ccc(C2C3C(=O)N(Cc4ccc(F)cc4)C(=O)C3C3[C@@H](O)CC[N@]23)cc1
11.01	AttenGpKa training set	1	0	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@H]3C[C@H](O)CN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3C[C@H](O)CN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3C[C@H]([OH2+])CN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3C[C@H](O)C[NH+]32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3C[C@H](O)CN32)cc1	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3C[C@H](O)CN32)cc1	mol30036	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3C3C[C@H](O)CN32)cc1
3.85	AttenGpKa training set	2	1	N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@H]3C[C@H](O)CN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3C[C@H](O)C[NH+]32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3C[C@H]([OH2+])C[NH+]32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3C[C@H]([OH2+])CN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@H]3C[C@H](O)C[NH+]32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@H]3C[C@H](O)CN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3C[C@H]([OH2+])CN32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3C[C@H](O)CN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@H]3C[C@H]([OH2+])CN32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3C[C@H](O)C[NH+]32)cc1	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@H]3C[C@H](O)CN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3C[C@H](O)CN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3C[C@H]([OH2+])CN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3C[C@H](O)C[NH+]32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3C[C@H](O)CN32)cc1	mol30036	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3C3C[C@H](O)CN32)cc1
2.15	AttenGpKa training set	2	1	CC(=O)OCC1=C(C(=O)O)N2C(=[OH+])[C@@H](NC(=[OH+])CSc3ccncc3)[C@H]2SC1,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=[OH+])CSc3cc[nH+]cc3)[C@H]2SC1,CC(=O)OCC1=C(C(O)=[OH+])N2C(=O)[C@@H](NC(=O)CSc3cc[nH+]cc3)[C@H]2SC1,CC(=O)OCC1=C(C(O)=[OH+])N2C(=O)[C@@H](NC(=[OH+])CSc3ccncc3)[C@H]2SC1,CC(=O)OCC1=C(C(=O)O)N2C(=[OH+])[C@@H](NC(=O)CSc3cc[nH+]cc3)[C@H]2SC1,CC(=[OH+])OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3cc[nH+]cc3)[C@H]2SC1,CC(=[OH+])OCC1=C(C(=O)O)N2C(=[OH+])[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1,CC(=O)OCC1=C(C(O)=[OH+])N2C(=[OH+])[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1,CC(=[OH+])OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=[OH+])CSc3ccncc3)[C@H]2SC1,CC(=[OH+])OCC1=C(C(O)=[OH+])N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=[OH+])CSc3ccncc3)[C@H]2SC1,CC(=[OH+])OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1,CC(=O)OCC1=C(C(O)=[OH+])N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1,CC(=O)OCC1=C(C(=O)O)N2C(=[OH+])[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3cc[nH+]cc3)[C@H]2SC1	mol30037	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1
9.56	AttenGpKa training set	-2	-3	Cc1ccc(S(=O)(=O)NC(=O)NCCC(=O)[N-][C@@H](Cc2c[nH]cn2)C(=O)[O-])cc1,Cc1ccc(S(=O)(=O)NC(=O)[N-]CCC(=O)[N-][C@@H](Cc2c[nH]cn2)C(=O)O)cc1,Cc1ccc(S(=O)(=O)[N-]C(=O)[N-]CCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)O)cc1,Cc1ccc(S(=O)(=O)NC(=O)NCCC(=O)[N-][C@@H](Cc2c[n-]cn2)C(=O)O)cc1,Cc1ccc(S(=O)(=O)[N-]C(=O)NCCC(=O)[N-][C@@H](Cc2c[nH]cn2)C(=O)O)cc1,Cc1ccc(S(=O)(=O)NC(=O)[N-]CCC(=O)N[C@@H](Cc2c[n-]cn2)C(=O)O)cc1,Cc1ccc(S(=O)(=O)NC(=O)NCCC(=O)N[C@@H](Cc2c[n-]cn2)C(=O)[O-])cc1,Cc1ccc(S(=O)(=O)[N-]C(=O)NCCC(=O)N[C@@H](Cc2c[n-]cn2)C(=O)O)cc1,Cc1ccc(S(=O)(=O)[N-]C(=O)NCCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)[O-])cc1,Cc1ccc(S(=O)(=O)NC(=O)[N-]CCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)[O-])cc1	Cc1ccc(S(=O)(=O)[N-]C(=O)NCCC(=O)[N-][C@@H](Cc2c[nH]cn2)C(=O)[O-])cc1,Cc1ccc(S(=O)(=O)NC(=O)[N-]CCC(=O)[N-][C@@H](Cc2c[n-]cn2)C(=O)O)cc1,Cc1ccc(S(=O)(=O)[N-]C(=O)[N-]CCC(=O)[N-][C@@H](Cc2c[nH]cn2)C(=O)O)cc1,Cc1ccc(S(=O)(=O)[N-]C(=O)NCCC(=O)[N-][C@@H](Cc2c[n-]cn2)C(=O)O)cc1,Cc1ccc(S(=O)(=O)NC(=O)[N-]CCC(=O)N[C@@H](Cc2c[n-]cn2)C(=O)[O-])cc1,Cc1ccc(S(=O)(=O)[N-]C(=O)NCCC(=O)N[C@@H](Cc2c[n-]cn2)C(=O)[O-])cc1,Cc1ccc(S(=O)(=O)NC(=O)[N-]CCC(=O)[N-][C@@H](Cc2c[nH]cn2)C(=O)[O-])cc1,Cc1ccc(S(=O)(=O)[N-]C(=O)[N-]CCC(=O)N[C@@H](Cc2c[n-]cn2)C(=O)O)cc1,Cc1ccc(S(=O)(=O)NC(=O)NCCC(=O)[N-][C@@H](Cc2c[n-]cn2)C(=O)[O-])cc1,Cc1ccc(S(=O)(=O)[N-]C(=O)[N-]CCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)[O-])cc1	mol30038	Cc1ccc(S(=O)(=O)NC(=O)NCCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)O)cc1
6.62	AttenGpKa training set	-1	-2	Cc1ccc(S(=O)(=O)NC(=O)NCCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)[O-])cc1,Cc1ccc(S(=O)(=O)[N-]C(=O)NCCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)O)cc1,Cc1ccc(S(=O)(=O)NC(=O)NCCC(=O)N[C@@H](Cc2c[n-]cn2)C(=O)O)cc1,Cc1ccc(S(=O)(=O)NC(=O)NCCC(=O)[N-][C@@H](Cc2c[nH]cn2)C(=O)O)cc1,Cc1ccc(S(=O)(=O)NC(=O)[N-]CCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)O)cc1	Cc1ccc(S(=O)(=O)NC(=O)NCCC(=O)[N-][C@@H](Cc2c[nH]cn2)C(=O)[O-])cc1,Cc1ccc(S(=O)(=O)NC(=O)[N-]CCC(=O)[N-][C@@H](Cc2c[nH]cn2)C(=O)O)cc1,Cc1ccc(S(=O)(=O)[N-]C(=O)[N-]CCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)O)cc1,Cc1ccc(S(=O)(=O)NC(=O)NCCC(=O)[N-][C@@H](Cc2c[n-]cn2)C(=O)O)cc1,Cc1ccc(S(=O)(=O)[N-]C(=O)NCCC(=O)[N-][C@@H](Cc2c[nH]cn2)C(=O)O)cc1,Cc1ccc(S(=O)(=O)NC(=O)[N-]CCC(=O)N[C@@H](Cc2c[n-]cn2)C(=O)O)cc1,Cc1ccc(S(=O)(=O)NC(=O)NCCC(=O)N[C@@H](Cc2c[n-]cn2)C(=O)[O-])cc1,Cc1ccc(S(=O)(=O)[N-]C(=O)NCCC(=O)N[C@@H](Cc2c[n-]cn2)C(=O)O)cc1,Cc1ccc(S(=O)(=O)[N-]C(=O)NCCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)[O-])cc1,Cc1ccc(S(=O)(=O)NC(=O)[N-]CCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)[O-])cc1	mol30038	Cc1ccc(S(=O)(=O)NC(=O)NCCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)O)cc1
2.56	AttenGpKa training set	2	1	Cc1ccc(S(=O)(=O)NC(=O)NCCC(=[OH+])N[C@@H](Cc2c[nH]c[nH+]2)C(=O)O)cc1,Cc1ccc(S(=O)(=O)NC(=O)NCCC(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(O)=[OH+])cc1,Cc1ccc(S(=O)(=O)NC(=[OH+])NCCC(=[OH+])N[C@@H](Cc2c[nH]cn2)C(=O)O)cc1,Cc1ccc(S(=O)(=O)NC(=[OH+])NCCC(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)O)cc1,Cc1ccc(S(=O)(=O)NC(=O)NCCC(=[OH+])N[C@@H](Cc2c[nH]cn2)C(O)=[OH+])cc1,Cc1ccc(S(=O)(=O)NC(=[OH+])NCCC(=O)N[C@@H](Cc2c[nH]cn2)C(O)=[OH+])cc1	Cc1ccc(S(=O)(=O)NC(=[OH+])NCCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)O)cc1,Cc1ccc(S(=O)(=O)NC(=O)NCCC(=[OH+])N[C@@H](Cc2c[nH]cn2)C(=O)O)cc1,Cc1ccc(S(=O)(=O)NC(=O)NCCC(=O)N[C@@H](Cc2c[nH]cn2)C(O)=[OH+])cc1,Cc1ccc(S(=O)(=O)NC(=O)NCCC(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)O)cc1	mol30038	Cc1ccc(S(=O)(=O)NC(=O)NCCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)O)cc1
2.14	AttenGpKa training set	2	1	CO/N=C(\C(=O)N[C@@H]1C(=[OH+])N2C(C(O)=[OH+])=C(COC(N)=O)CS[C@H]12)c1ccco1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(O)=[OH+])=C(COC(N)=[OH+])CS[C@H]12)c1ccco1,CO/[NH+]=C(\C(=O)N[C@@H]1C(=[OH+])N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1,CO/[NH+]=C(\C(=[OH+])N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1,CO/N=C(\C(=[OH+])N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=[OH+])CS[C@H]12)c1ccco1,CO/N=C(\C(=O)N[C@@H]1C(=[OH+])N2C(C(=O)O)=C(COC(N)=[OH+])CS[C@H]12)c1ccco1,CO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=[OH+])CS[C@H]12)c1ccco1,CO/N=C(\C(=[OH+])N[C@@H]1C(=[OH+])N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1,CO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(O)=[OH+])=C(COC(N)=O)CS[C@H]12)c1ccco1,CO/N=C(\C(=[OH+])N[C@@H]1C(=O)N2C(C(O)=[OH+])=C(COC(N)=O)CS[C@H]12)c1ccco1	CO/N=C(\C(=[OH+])N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=[OH+])CS[C@H]12)c1ccco1,CO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1,CO/N=C(\C(=O)N[C@@H]1C(=[OH+])N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(O)=[OH+])=C(COC(N)=O)CS[C@H]12)c1ccco1	mol30039	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1
11.3	AttenGpKa training set	-1	-2	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC([NH-])=O)CS[C@H]12)c1ccco1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@H]12)c1ccco1,CO/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC([NH-])=O)CS[C@H]12)c1ccco1,CO/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@H]12)c1ccco1,CO/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)O)=C(COC([NH-])=O)CS[C@H]12)c1ccco1	mol30039	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1
5.2	AttenGpKa training set	1	0	O=C1[C@@H]2[C@H](C(=O)N1Cc1ccccc1)[C@H](c1ccc(Br)cc1)[NH+]1CCC[C@@H]21	O=C1[C@@H]2[C@H](C(=O)N1Cc1ccccc1)[C@H](c1ccc(Br)cc1)N1CCC[C@@H]21	mol307	O=C1[C@@H]2[C@H](C(=O)N1Cc1ccccc1)[C@H](c1ccc(Br)cc1)N1CCC[C@@H]21
4.1	AttenGpKa training set	2	1	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[NH+]32)c(F)c1	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[NH+]32)c(F)c1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)c(F)c1	mol301	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)c(F)c1
10.83	AttenGpKa training set	1	0	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[NH+]32)c(F)c1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)c(F)c1	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)c(F)c1	mol301	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)c(F)c1
10.69	AttenGpKa training set	1	0	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1F,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[NH+]32)cc1F	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1F	mol300	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1F
4.21	AttenGpKa training set	2	1	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[NH+]32)cc1F	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1F,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[NH+]32)cc1F	mol300	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1F
11.19	AttenGpKa training set	1	0	N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3N2CCC3(F)F)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3N2CCC3(F)F)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[NH+]2CCC3(F)F)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3N2CCC3(F)F)cc1	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3N2CCC3(F)F)cc1	mol30040	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3C3N2CCC3(F)F)cc1
2.68	AttenGpKa training set	2	1	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3N2CCC3(F)F)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[NH+]2CCC3(F)F)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3N2CCC3(F)F)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3[NH+]2CCC3(F)F)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3N2CCC3(F)F)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[NH+]2CCC3(F)F)cc1	N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3N2CCC3(F)F)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3N2CCC3(F)F)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[NH+]2CCC3(F)F)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3N2CCC3(F)F)cc1	mol30040	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3C3N2CCC3(F)F)cc1
11.22	AttenGpKa training set	1	0	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@H](F)CCN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@H](F)CC[NH+]32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3[C@H](F)CCN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@H](F)CCN32)cc1	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@H](F)CCN32)cc1	mol30041	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3C3[C@H](F)CCN32)cc1
3.34	AttenGpKa training set	2	1	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3[C@H](F)CCN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3[C@H](F)CC[NH+]32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3[C@H](F)CCN32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@H](F)CC[NH+]32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@H](F)CC[NH+]32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@H](F)CCN32)cc1	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@H](F)CCN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@H](F)CC[NH+]32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3[C@H](F)CCN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@H](F)CCN32)cc1	mol30041	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3C3[C@H](F)CCN32)cc1
11.25	AttenGpKa training set	1	0	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3C[C@@H](F)CN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@@H](F)C[NH+]32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@@H](F)CN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@@H](F)CN32)cc1	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@@H](F)CN32)cc1	mol30042	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3C3C[C@@H](F)CN32)cc1
3.25	AttenGpKa training set	2	1	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3C[C@@H](F)CN32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@@H](F)CN32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@@H](F)C[NH+]32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3C[C@@H](F)C[NH+]32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@@H](F)C[NH+]32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3C[C@@H](F)CN32)cc1	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3C[C@@H](F)CN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@@H](F)C[NH+]32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@@H](F)CN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@@H](F)CN32)cc1	mol30042	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3C3C[C@@H](F)CN32)cc1
11.19	AttenGpKa training set	1	0	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@H]3C[C@H](F)CN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3C[C@H](F)C[NH+]32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3C[C@H](F)CN32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3C[C@H](F)CN32)cc1	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3C[C@H](F)CN32)cc1	mol30043	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3C3C[C@H](F)CN32)cc1
3.27	AttenGpKa training set	2	1	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@H]3C[C@H](F)CN32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3C[C@H](F)CN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@H]3C[C@H](F)C[NH+]32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3C[C@H](F)C[NH+]32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@H]3C[C@H](F)CN32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3C[C@H](F)C[NH+]32)cc1	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@H]3C[C@H](F)CN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3C[C@H](F)C[NH+]32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3C[C@H](F)CN32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3C[C@H](F)CN32)cc1	mol30043	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3C3C[C@H](F)CN32)cc1
7.45	AttenGpKa training set	1	0	CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H]([OH2+])[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1,CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2[OH2+])[C@H](C)Cl)N(C)C1,CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)[NH+](C)C1,CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H]([OH2+])[C@H]2O)[C@H](C)Cl)N(C)C1,CCC[C@@H]1C[C@@H](C(=[OH+])N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1	CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1	mol30044	CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1
10.98	AttenGpKa training set	1	0	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](CF)[C@H]3[C@@H]3CCC[NH+]32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](CF)[C@H]3[C@@H]3CCCN32)cc1	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](CF)[C@H]3[C@@H]3CCCN32)cc1	mol306	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](CF)[C@H]3[C@@H]3CCCN32)cc1
5.95	AttenGpKa training set	2	1	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](CF)[C@H]3[C@@H]3CCC[NH+]32)cc1	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](CF)[C@H]3[C@@H]3CCC[NH+]32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](CF)[C@H]3[C@@H]3CCCN32)cc1	mol306	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](CF)[C@H]3[C@@H]3CCCN32)cc1
4.41	AttenGpKa training set	0	-1	CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21	CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21	mol488	CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21
9.2	AttenGpKa training set	1	0	CCOCCn1c(CN2CCCN(CCCCn3ccc[nH+]3)CC2)nc2ccccc21,CCOCCn1c(CN2CCC[NH+](CCCCn3cccn3)CC2)nc2ccccc21,CCOCCn1c(CN2CCCN(CCCCn3cccn3)CC2)[nH+]c2ccccc21,CCOCCn1c(C[NH+]2CCCN(CCCCn3cccn3)CC2)nc2ccccc21	CCOCCn1c(CN2CCCN(CCCCn3cccn3)CC2)nc2ccccc21	mol14421	CCOCCn1c(CN2CCCN(CCCCn3cccn3)CC2)nc2ccccc21
4.9	AttenGpKa training set	2	1	CCOCCn1c(C[NH+]2CCC[NH+](CCCCn3cccn3)CC2)nc2ccccc21,CCOCCn1c(C[NH+]2CCCN(CCCCn3cccn3)CC2)[nH+]c2ccccc21,CCOCCn1c(CN2CCC[NH+](CCCCn3cccn3)CC2)[nH+]c2ccccc21,CCOCCn1c(CN2CCCN(CCCCn3ccc[nH+]3)CC2)[nH+]c2ccccc21,CCOCCn1c(CN2CCC[NH+](CCCCn3ccc[nH+]3)CC2)nc2ccccc21,CCOCCn1c(C[NH+]2CCCN(CCCCn3ccc[nH+]3)CC2)nc2ccccc21	CCOCCn1c(CN2CCCN(CCCCn3ccc[nH+]3)CC2)nc2ccccc21,CCOCCn1c(CN2CCC[NH+](CCCCn3cccn3)CC2)nc2ccccc21,CCOCCn1c(CN2CCCN(CCCCn3cccn3)CC2)[nH+]c2ccccc21,CCOCCn1c(C[NH+]2CCCN(CCCCn3cccn3)CC2)nc2ccccc21	mol14421	CCOCCn1c(CN2CCCN(CCCCn3cccn3)CC2)nc2ccccc21
3.58	AttenGpKa training set	1	0	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[NH+]32)c(F)c1F	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)c(F)c1F	mol308	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)c(F)c1F
3.58	AttenGpKa training set	1	0	N#Cc1c(F)cc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[NH+]32)cc1F	N#Cc1c(F)cc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1F	mol309	N#Cc1c(F)cc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1F
4.36	AttenGpKa training set	1	0	N#Cc1cc(F)c([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[NH+]32)c(F)c1	N#Cc1cc(F)c([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)c(F)c1	mol310	N#Cc1cc(F)c([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)c(F)c1
7.17	AttenGpKa training set	-2	-3	O=P([O-])([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2c[nH+]c3c(O)ncnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])O[P@@](=O)(O)OC[C@H]1O[C@@H](n2c[nH+]c3c([O-])ncnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(O)[nH+]cnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(O)nc[nH+]c32)[C@H](O)[C@@H]1O,O=P([O-])(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])nc[nH+]c32)[C@H](O)[C@@H]1O,O=P([O-])([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2c[nH+]c3c([O-])nc[nH+]c32)[C@H](O)[C@@H]1O,O=P(O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([O-])nc[nH+]c32)[C@H](O)[C@@H]1O,O=P([O-])(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1O,O=P([O-])(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2c[nH+]c3c([O-])ncnc32)[C@H](O)[C@@H]1O,O=P([O-])(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O	O=P([O-])(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])nc[nH+]c32)[C@H](O)[C@@H]1O,O=P([O-])([O-])O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2c[nH+]c3c([O-])ncnc32)[C@H](O)[C@@H]1O	mol11469	O=P(O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O
9.5	AttenGpKa training set	-3	-4	O=P([O-])(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])nc[nH+]c32)[C@H](O)[C@@H]1O,O=P([O-])([O-])O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2c[nH+]c3c([O-])ncnc32)[C@H](O)[C@@H]1O	O=P([O-])([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1O	mol11469	O=P(O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O
4.1	AttenGpKa training set	0	-1	[NH3+]c1nccc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]ccc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]ccc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]ccc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1nccc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]ccc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]ccc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nccc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]ccc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1nccc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]ccc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1nccc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1nccc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1nccc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O	Nc1nccc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]ccc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]ccc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nccc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1[O-],[NH3+]c1nccc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]ccc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nccc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H]([O-])[C@H]1O,[NH3+]c1nccc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1nccc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nccc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1nccc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nccc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH-]c1nccc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]ccc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol30045	Nc1nccc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
7.06	AttenGpKa training set	-2	-3	Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol11470	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
3.15	AttenGpKa training set	0	-1	CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21	CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC([NH-])=O)CS[C@@H]21,CO[C@@]1(NC(=O)[CH-]c2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21,CO[C@@]1([N-]C(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21,CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@@H]21	mol30046	CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21
2.0	AttenGpKa training set	2	1	[NH+]#Cc1ccc([C@H]2[C@@H]3[C@@H](C(=O)N(Cc4ccc(F)cc4)[C@@H]3O)[C@@H]3CC(F)(F)C[NH+]32)cc1,[NH+]#Cc1ccc([C@H]2[C@@H]3[C@@H](C(=[OH+])N(Cc4ccc(F)cc4)[C@@H]3O)[C@@H]3CC(F)(F)CN32)cc1,N#Cc1ccc([C@H]2[C@@H]3[C@@H](C(=[OH+])N(Cc4ccc(F)cc4)[C@@H]3O)[C@@H]3CC(F)(F)C[NH+]32)cc1	N#Cc1ccc([C@H]2[C@@H]3[C@@H](C(=[OH+])N(Cc4ccc(F)cc4)[C@@H]3O)[C@@H]3CC(F)(F)CN32)cc1,[NH+]#Cc1ccc([C@H]2[C@@H]3[C@@H](C(=O)N(Cc4ccc(F)cc4)[C@@H]3O)[C@@H]3CC(F)(F)CN32)cc1,N#Cc1ccc([C@H]2[C@@H]3[C@@H](C(=O)N(Cc4ccc(F)cc4)[C@@H]3O)[C@@H]3CC(F)(F)C[NH+]32)cc1	mol30047	N#Cc1ccc([C@H]2[C@@H]3C(C(=O)N(Cc4ccc(F)cc4)C3O)[C@@H]3CC(F)(F)CN32)cc1
6.13	AttenGpKa training set	1	0	CCOC(=O)Nc1ccc2c(c1)N(C(=O)CC[NH+]1CCOCC1)c1ccccc1S2	CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2	mol17458	CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2
4.7	AttenGpKa training set	1	0	CCCCC1=NC2(CCCC2)C(=[OH+])N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2n[nH+]n[nH]2)cc1,CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2[nH]nn[nH+]2)cc1,CCCCC1=[NH+]C2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH+][nH]2)cc1	CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1	mol30048	CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
9.3	AttenGpKa training set	1	0	C[NH+](Cc1ccccc1)C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1,CN(Cc1ccccc1)C1CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1,CN(Cc1ccccc1)C1CCN(CCCc2c[nH]c3ccc(-n4cn[nH+]c4)cc23)CC1	CN(Cc1ccccc1)C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1	mol19358	CN(Cc1ccccc1)C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
6.19	AttenGpKa training set	2	1	C=CC[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(N)=[NH2+])cc1)[NH+]1CCC[C@@H]21	C=CC[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)[NH+]1CCC[C@@H]21,C=CC[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(N)=[NH2+])cc1)N1CCC[C@@H]21	mol313	C=CC[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)N1CCC[C@@H]21
8.3	AttenGpKa training set	1	0	Fc1cccc(CCN2CC[NH+](CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1,Fc1cccc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cn[nH+]c5)cc34)CC2)c1,Fc1cccc(CC[NH+]2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1	Fc1cccc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1	mol16647	Fc1cccc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1
6.0	AttenGpKa training set	1	0	CC(C)[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(Cl)cc1)[C@H](c1ccc(C#[NH+])cc1)N1CCC[C@@H]21,CC(C)[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(Cl)cc1)[C@H](c1ccc(C#N)cc1)[NH+]1CCC[C@@H]21,CC(C)[C@@H]1[C@@H]2[C@H](C(=[OH+])N1Cc1ccc(Cl)cc1)[C@H](c1ccc(C#N)cc1)N1CCC[C@@H]21	CC(C)[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(Cl)cc1)[C@H](c1ccc(C#N)cc1)N1CCC[C@@H]21	mol30049	CC(C)[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(Cl)cc1)[C@H](c1ccc(C#N)cc1)N1CCC[C@@H]21
8.32	AttenGpKa training set	0	-1	COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2,COc1c(C)c2c(c([O-])c1C/C=C(\C)CCC(=O)OCC[NH+]1CCOCC1)C(=O)OC2	COc1c(C)c2c(c([O-])c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2	mol30050	COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2
6.52	AttenGpKa training set	2	1	CC(C)[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(N)=[NH2+])cc1)[NH+]1CCC[C@@H]21	CC(C)[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)[NH+]1CCC[C@@H]21,CC(C)[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(N)=[NH2+])cc1)N1CCC[C@@H]21	mol314	CC(C)[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)N1CCC[C@@H]21
6.16	AttenGpKa training set	2	1	CCC[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(N)=[NH2+])cc1)[NH+]1CCC[C@@H]21	CCC[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)[NH+]1CCC[C@@H]21,CCC[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(N)=[NH2+])cc1)N1CCC[C@@H]21	mol315	CCC[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)N1CCC[C@@H]21
2.7	AttenGpKa training set	0	-1	Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,Cc1o[nH+]c(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-]	Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-],Cc1onc(-c2ccccc2Cl)c1C(=O)[N-][C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O	mol30051	Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
6.7	AttenGpKa training set	1	0	FC(F)(Cc1c[nH]c2ccc(-n3cn[nH+]c3)cc12)CN1CCC(Cc2ccccc2)CC1,FC(F)(Cc1c[nH]c2ccc(-n3cnnc3)cc12)C[NH+]1CCC(Cc2ccccc2)CC1	FC(F)(Cc1c[nH]c2ccc(-n3cnnc3)cc12)CN1CCC(Cc2ccccc2)CC1	mol316	FC(F)(Cc1c[nH]c2ccc(-n3cnnc3)cc12)CN1CCC(Cc2ccccc2)CC1
4.9	AttenGpKa training set	-1	-2	CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)[C@H](C(=O)O)C(C)C,CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)[C@H](C(=O)[O-])C(C)C	CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)[C@H](C(=O)[O-])C(C)C	mol30052	CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)C(C(=O)O)C(C)C
3.9	AttenGpKa training set	0	-1	CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH+][nH]2)cc1)[C@H](C(=O)[O-])C(C)C,CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2[nH]nn[nH+]2)cc1)[C@H](C(=O)[O-])C(C)C,CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2n[nH+]n[nH]2)cc1)[C@H](C(=O)[O-])C(C)C,CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)[C@H](C(=O)O)C(C)C	CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)[C@H](C(=O)O)C(C)C,CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)[C@H](C(=O)[O-])C(C)C	mol30052	CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)C(C(=O)O)C(C)C
5.09	AttenGpKa training set	0	-1	C[C@H](CCC(=O)NC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	C[C@H](CCC(=O)NC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,C[C@H](CCC(=O)NC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H]([O-])[C@]12C,C[C@H](CCC(=O)[N-]C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,C[C@H](CCC(=O)NC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H]([O-])CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	mol30053	C[C@H](CCC(=O)NC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
11.07	AttenGpKa training set	1	0	CO[C@@H]1CCN2[C@H]1[C@@H]1C(=[OH+])N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(=N)N)cc1,CO[C@@H]1CCN2[C@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=[OH+])[C@@H]1[C@@H]2c1ccc(C(=N)N)cc1,CO[C@@H]1CCN2[C@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(N)=[NH2+])cc1,CO[C@@H]1CC[NH+]2[C@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(=N)N)cc1	CO[C@@H]1CCN2[C@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(=N)N)cc1	mol30054	CO[C@@H]1CCN2C1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(=N)N)cc1
4.15	AttenGpKa training set	2	1	CO[C@@H]1CCN2[C@H]1[C@@H]1C(=[OH+])N(Cc3ccc(F)cc3)C(=[OH+])[C@@H]1[C@@H]2c1ccc(C(=N)N)cc1,CO[C@@H]1CC[NH+]2[C@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=[OH+])[C@@H]1[C@@H]2c1ccc(C(=N)N)cc1,CO[C@@H]1CC[NH+]2[C@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(N)=[NH2+])cc1,CO[C@@H]1CC[NH+]2[C@H]1[C@@H]1C(=[OH+])N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(=N)N)cc1,CO[C@@H]1CCN2[C@H]1[C@@H]1C(=[OH+])N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(N)=[NH2+])cc1,CO[C@@H]1CCN2[C@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=[OH+])[C@@H]1[C@@H]2c1ccc(C(N)=[NH2+])cc1	CO[C@@H]1CCN2[C@H]1[C@@H]1C(=[OH+])N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(=N)N)cc1,CO[C@@H]1CCN2[C@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=[OH+])[C@@H]1[C@@H]2c1ccc(C(=N)N)cc1,CO[C@@H]1CCN2[C@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(N)=[NH2+])cc1,CO[C@@H]1CC[NH+]2[C@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(=N)N)cc1	mol30054	CO[C@@H]1CCN2C1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(=N)N)cc1
11.2	AttenGpKa training set	1	0	CO[C@H]1CC[NH+]2[C@@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(=N)N)cc1,CO[C@H]1CCN2[C@@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=[OH+])[C@@H]1[C@@H]2c1ccc(C(=N)N)cc1,CO[C@H]1CCN2[C@@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(N)=[NH2+])cc1,CO[C@H]1CCN2[C@@H]1[C@@H]1C(=[OH+])N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(=N)N)cc1	CO[C@H]1CCN2[C@@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(=N)N)cc1	mol30055	CO[C@H]1CCN2C1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(=N)N)cc1
3.68	AttenGpKa training set	2	1	CO[C@H]1CC[NH+]2[C@@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=[OH+])[C@@H]1[C@@H]2c1ccc(C(=N)N)cc1,CO[C@H]1CC[NH+]2[C@@H]1[C@@H]1C(=[OH+])N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(=N)N)cc1,CO[C@H]1CCN2[C@@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=[OH+])[C@@H]1[C@@H]2c1ccc(C(N)=[NH2+])cc1,CO[C@H]1CCN2[C@@H]1[C@@H]1C(=[OH+])N(Cc3ccc(F)cc3)C(=[OH+])[C@@H]1[C@@H]2c1ccc(C(=N)N)cc1,CO[C@H]1CCN2[C@@H]1[C@@H]1C(=[OH+])N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(N)=[NH2+])cc1,CO[C@H]1CC[NH+]2[C@@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(N)=[NH2+])cc1	CO[C@H]1CC[NH+]2[C@@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(=N)N)cc1,CO[C@H]1CCN2[C@@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=[OH+])[C@@H]1[C@@H]2c1ccc(C(=N)N)cc1,CO[C@H]1CCN2[C@@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(N)=[NH2+])cc1,CO[C@H]1CCN2[C@@H]1[C@@H]1C(=[OH+])N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(=N)N)cc1	mol30055	CO[C@H]1CCN2C1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(=N)N)cc1
10.9	AttenGpKa training set	1	0	CO[C@H]1C[C@@H]2[C@@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(=N)N)cc3)N2C1,CO[C@H]1C[C@@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@@H]3[C@H](c3ccc(C(=N)N)cc3)N2C1,CO[C@H]1C[C@@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(=N)N)cc3)[NH+]2C1,CO[C@H]1C[C@@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(N)=[NH2+])cc3)N2C1	CO[C@H]1C[C@@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(=N)N)cc3)N2C1	mol30056	CO[C@H]1CC2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(=N)N)cc3)N2C1
3.68	AttenGpKa training set	2	1	CO[C@H]1C[C@@H]2[C@@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(N)=[NH2+])cc3)N2C1,CO[C@H]1C[C@@H]2[C@@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=[OH+])[C@@H]3[C@H](c3ccc(C(=N)N)cc3)N2C1,CO[C@H]1C[C@@H]2[C@@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(=N)N)cc3)[NH+]2C1,CO[C@H]1C[C@@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@@H]3[C@H](c3ccc(C(=N)N)cc3)[NH+]2C1,CO[C@H]1C[C@@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(N)=[NH2+])cc3)[NH+]2C1,CO[C@H]1C[C@@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@@H]3[C@H](c3ccc(C(N)=[NH2+])cc3)N2C1	CO[C@H]1C[C@@H]2[C@@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(=N)N)cc3)N2C1,CO[C@H]1C[C@@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@@H]3[C@H](c3ccc(C(=N)N)cc3)N2C1,CO[C@H]1C[C@@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(=N)N)cc3)[NH+]2C1,CO[C@H]1C[C@@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(N)=[NH2+])cc3)N2C1	mol30056	CO[C@H]1CC2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(=N)N)cc3)N2C1
10.9	AttenGpKa training set	1	0	CO[C@@H]1C[C@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@@H]3[C@H](c3ccc(C(=N)N)cc3)N2C1,CO[C@@H]1C[C@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(N)=[NH2+])cc3)N2C1,CO[C@@H]1C[C@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(=N)N)cc3)[NH+]2C1,CO[C@@H]1C[C@H]2[C@@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(=N)N)cc3)N2C1	CO[C@@H]1C[C@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(=N)N)cc3)N2C1	mol30057	CO[C@@H]1CC2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(=N)N)cc3)N2C1
3.64	AttenGpKa training set	2	1	CO[C@@H]1C[C@H]2[C@@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(N)=[NH2+])cc3)N2C1,CO[C@@H]1C[C@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@@H]3[C@H](c3ccc(C(N)=[NH2+])cc3)N2C1,CO[C@@H]1C[C@H]2[C@@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=[OH+])[C@@H]3[C@H](c3ccc(C(=N)N)cc3)N2C1,CO[C@@H]1C[C@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(N)=[NH2+])cc3)[NH+]2C1,CO[C@@H]1C[C@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@@H]3[C@H](c3ccc(C(=N)N)cc3)[NH+]2C1,CO[C@@H]1C[C@H]2[C@@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(=N)N)cc3)[NH+]2C1	CO[C@@H]1C[C@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@@H]3[C@H](c3ccc(C(=N)N)cc3)N2C1,CO[C@@H]1C[C@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(N)=[NH2+])cc3)N2C1,CO[C@@H]1C[C@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(=N)N)cc3)[NH+]2C1,CO[C@@H]1C[C@H]2[C@@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(=N)N)cc3)N2C1	mol30057	CO[C@@H]1CC2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(=N)N)cc3)N2C1
3.9	AttenGpKa training set	2	1	OCC[NH+]1CCN(CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,OCC[NH+]1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,OCCN1CC[NH+](CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,OCC[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,OCCN1CCN(CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	mol17527	OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
8.1	AttenGpKa training set	1	0	OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,OCC[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,OCCN1CCN(CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	mol17527	OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
2.895	AttenGpKa training set	0	-1	CS(=O)(=O)NC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]	CS(=O)(=O)[N-]C(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]	mol2314	CS(=O)(=O)NC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
7.1	AttenGpKa training set	1	0	COc1ccc2c(c1)O[C@@H](O)C(=O)N2O[C@@]1(Cl)N=C(NC(C)C)[NH+]=C(NC2CC2)N1,COc1ccc2c(c1)O[C@@H](O)C(=O)N2O[C@]1(Cl)NC(NC2CC2)=NC(NC(C)C)=[NH+]1,COc1ccc2c(c1)O[C@@H](O)C(=[OH+])N2O[C@@]1(Cl)N=C(NC(C)C)N=C(NC2CC2)N1	COc1ccc2c(c1)O[C@@H](O)C(=O)N2O[C@@]1(Cl)N=C(NC(C)C)N=C(NC2CC2)N1	mol30058	COc1ccc2c(c1)OC(O)C(=O)N2OC1(Cl)N=C(NC(C)C)N=C(NC2CC2)N1
10.96	AttenGpKa training set	1	0	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](CCF)[C@H]3[C@@H]3CCC[NH+]32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](CCF)[C@H]3[C@@H]3CCCN32)cc1	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](CCF)[C@H]3[C@@H]3CCCN32)cc1	mol322	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](CCF)[C@H]3[C@@H]3CCCN32)cc1
6.08	AttenGpKa training set	2	1	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](CCF)[C@H]3[C@@H]3CCC[NH+]32)cc1	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](CCF)[C@H]3[C@@H]3CCC[NH+]32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](CCF)[C@H]3[C@@H]3CCCN32)cc1	mol322	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](CCF)[C@H]3[C@@H]3CCCN32)cc1
5.5	AttenGpKa training set	-1	-2	Nc1nc(N)c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2n1,Nc1nc(N)c2nc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2n1,Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2n1,[NH-]c1nc(N)nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)nc12,Nc1nc(N)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1,Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c[nH+]c2n1,Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH+]1,[NH-]c1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1,Nc1nc([NH3+])nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc12,Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2n1,Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc2c(N)[nH+]1,Nc1nc([NH3+])c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2n1	[NH-]c1nc(N)nc2ncc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)O)cc3)nc12,[NH-]c1nc(N)nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)nc12,[NH-]c1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2n1,Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2n1,Nc1nc(N)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2n1,[NH-]c1nc(N)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1,Nc1nc(N)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2n1,[NH-]c1nc([NH-])c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1,[NH-]c1nc(N)nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)nc12,[NH-]c1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2n1	mol30059	Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1
5.61	AttenGpKa training set	-1	-2	Nc1nc(N)c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2n1,Nc1nc(N)c2nc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2n1,Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2n1,[NH-]c1nc(N)nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)nc12,Nc1nc(N)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1,Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c[nH+]c2n1,Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH+]1,[NH-]c1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1,Nc1nc([NH3+])nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc12,Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2n1,Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc2c(N)[nH+]1,Nc1nc([NH3+])c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2n1	[NH-]c1nc(N)nc2ncc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)O)cc3)nc12,[NH-]c1nc(N)nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)nc12,[NH-]c1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2n1,Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2n1,Nc1nc(N)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2n1,[NH-]c1nc(N)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1,Nc1nc(N)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2n1,[NH-]c1nc([NH-])c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1,[NH-]c1nc(N)nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)nc12,[NH-]c1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2n1	mol30059	Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1
4.53	AttenGpKa training set	0	-1	Nc1nc(N)c2nc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2n1,Nc1nc(N)c2nc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH+]1,Nc1nc2ncc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc2c(N)[nH+]1,Nc1nc([NH3+])nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)[nH+]c12,Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)c[nH+]c2n1,Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)[nH+]c2c(N)[nH+]1,[NH3+]c1nc([NH3+])c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2n1,Nc1nc([NH3+])c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2n1,Nc1nc([NH3+])nc2ncc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc12,Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)nc2c(N)[nH+]1,Nc1nc(N)c2[nH+]c(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2n1,Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c[nH+]c2[nH+]1,Nc1nc(N)c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2n1,Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1,Nc1nc([NH3+])c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH+]1,Nc1nc([NH3+])nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)nc12,Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[nH+]1,Nc1nc(N)c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2n1,Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2[nH+]1,Nc1nc(N)c2nc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c[nH+]c2n1,Nc1nc2[nH+]cc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc2c(N)[nH+]1,Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)c[nH+]c2n1,Nc1nc(N)c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH+]1,Nc1nc([NH3+])c2nc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2n1,Nc1nc([NH3+])nc2[nH+]cc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc12,Nc1nc([NH3+])nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)nc12,Nc1nc([NH3+])[nH+]c2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc12,Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc2c([NH3+])[nH+]1,Nc1nc(N)c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c[nH+]c2n1,Nc1nc([NH3+])c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2n1,Nc1nc([NH3+])c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2n1,Nc1[nH+]c(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH+]1	Nc1nc(N)c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2n1,Nc1nc(N)c2nc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2n1,Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2n1,[NH-]c1nc(N)nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)nc12,Nc1nc(N)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1,Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c[nH+]c2n1,Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH+]1,[NH-]c1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1,Nc1nc([NH3+])nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc12,Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2n1,Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc2c(N)[nH+]1,Nc1nc([NH3+])c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2n1	mol30059	Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1
3.22	AttenGpKa training set	1	0	Nc1[nH+]c([NH3+])[nH+]c2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc12,Nc1nc([NH3+])c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c[nH+]c2[nH+]1,Nc1nc([NH3+])c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[nH+]1,Nc1nc(N)c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[nH+]1,Nc1nc(N)c2[nH+]c(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2n1,Nc1nc([NH3+])c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2n1,Nc1nc([NH3+])nc2ncc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)nc12,Nc1nc([NH3+])nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)nc12,[NH3+]c1nc([NH3+])c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2n1,Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)nc2c(N)[nH+]1,Nc1nc([NH3+])c2[nH+]c(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2n1,Nc1nc([NH3+])c2nc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2n1,Nc1[nH+]c([NH3+])nc2ncc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc12,[NH3+]c1nc([NH3+])c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2n1,Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH+]c2n1,Nc1nc(N)c2nc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[nH+]1,Nc1nc(N)c2nc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)c[nH+]c2n1,Nc1nc([NH3+])c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)c[nH+]c2n1,Nc1nc([NH3+])c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1,Nc1[nH+]c(N)c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH+]1,Nc1nc(N)c2nc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1,Nc1nc([NH3+])c2nc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH+]1,Nc1nc([NH3+])nc2[nH+]cc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)nc12,Nc1nc([NH3+])[nH+]c2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)nc12,Nc1nc([NH3+])nc2ncc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)[nH+]c12,Nc1nc([NH3+])c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH+]1,Nc1nc([NH3+])nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)[nH+]c12,Nc1nc([NH3+])c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2n1,Nc1nc([NH3+])nc2[nH+]cc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)[nH+]c12,Nc1nc([NH3+])nc2[nH+]cc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)nc12,Nc1nc([NH3+])[nH+]c2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)[nH+]c12,Nc1nc(N)c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)c[nH+]c2n1	Nc1nc(N)c2nc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2n1,Nc1nc(N)c2nc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH+]1,Nc1nc2ncc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc2c(N)[nH+]1,Nc1nc([NH3+])nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)[nH+]c12,Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)c[nH+]c2n1,Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)[nH+]c2c(N)[nH+]1,[NH3+]c1nc([NH3+])c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2n1,Nc1nc([NH3+])c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2n1,Nc1nc([NH3+])nc2ncc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc12,Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)nc2c(N)[nH+]1,Nc1nc(N)c2[nH+]c(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2n1,Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c[nH+]c2[nH+]1,Nc1nc(N)c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2n1,Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1,Nc1nc([NH3+])c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH+]1,Nc1nc([NH3+])nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)nc12,Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[nH+]1,Nc1nc(N)c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2n1,Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2[nH+]1,Nc1nc(N)c2nc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c[nH+]c2n1,Nc1nc2[nH+]cc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc2c(N)[nH+]1,Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)c[nH+]c2n1,Nc1nc(N)c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH+]1,Nc1nc([NH3+])c2nc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2n1,Nc1nc([NH3+])nc2[nH+]cc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc12,Nc1nc([NH3+])nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)nc12,Nc1nc([NH3+])[nH+]c2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc12,Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc2c([NH3+])[nH+]1,Nc1nc(N)c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c[nH+]c2n1,Nc1nc([NH3+])c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2n1,Nc1nc([NH3+])c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2n1,Nc1[nH+]c(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH+]1	mol30059	Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1
3.55	AttenGpKa training set	1	0	CCOc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2[nH][nH+]n[nH+]2)cc1,CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH+][nH]2)cc1,CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2[nH]nn[nH+]2)cc1,CCOc1[nH+]c2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,CCOc1[nH+]c2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2n[nH+]n[nH]2)cc1,CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2n[nH+]n[nH]2)cc1,CCOc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2[nH]n[nH+][nH+]2)cc1,CCOc1[nH+]c2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2[nH]nn[nH+]2)cc1,CCOc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2n[nH+][nH+][nH]2)cc1,CCOc1[nH+]c2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[nH+][nH]2)cc1	CCOc1[nH+]c2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,CCOc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2n[nH+]n[nH]2)cc1,CCOc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2[nH]nn[nH+]2)cc1,CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,CCOc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[nH+][nH]2)cc1	mol16768	CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
5.91	AttenGpKa training set	-1	-2	CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1,CCOc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1	CCOc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	mol16768	CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
7.7	AttenGpKa training set	1	0	CC1=C(C(N)=O)C(=O)[C@@]2(O)C(C)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@H]2[C@@H]1[NH+](C)C,CC1=C(C(N)=O)C(=[OH+])[C@@]2(O)C(C)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@H]2[C@@H]1N(C)C,CC1=C(C(N)=O)C(=O)[C@@]2([OH2+])C(C)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@H]2[C@@H]1N(C)C,CC1=C(C(N)=[OH+])C(=O)[C@@]2(O)C(C)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@H]2[C@@H]1N(C)C,CC1=C(C(N)=O)C(=O)[C@@]2(O)C(C)=C3C(=O)c4c(O)cccc4[C@](C)([OH2+])[C@H]3C[C@H]2[C@@H]1N(C)C,CC1=C(C(N)=O)C(=O)[C@@]2(O)C(C)=C3C(=[OH+])c4c(O)cccc4[C@](C)(O)[C@H]3C[C@H]2[C@@H]1N(C)C	CC1=C(C(N)=O)C(=O)[C@@]2(O)C(C)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@H]2[C@@H]1N(C)C,CC1=C(C(N)=O)C(=O)[C@@]2(O)C(C)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3C[C@H]2[C@@H]1[NH+](C)C	mol30060	CC1=C(C(N)=O)C(=O)[C@@]2(O)C(C)=C3C(=O)c4c(O)cccc4C(C)(O)C3CC2C1N(C)C
3.09	AttenGpKa training set	3	2	Cc1ccc(Cc2c[nH]c([NH2+]CCCCc3ncc(Br)cc3C)[nH+]c2=O)c[nH+]1,Cc1ccc(Cc2c[nH]c([NH2+]CCCCc3ncc(Br)cc3C)nc2=[OH+])c[nH+]1,Cc1ccc(Cc2c[nH]c(NCCCCc3ncc(Br)cc3C)[nH+]c2=[OH+])c[nH+]1,Cc1ccc(Cc2c[nH]c([NH2+]CCCCc3ncc(Br)cc3C)[nH+]c2=[OH+])cn1,Cc1ccc(Cc2c[nH]c([NH2+]CCCCc3[nH+]cc(Br)cc3C)[nH+]c2=O)cn1,Cc1ccc(Cc2c[nH]c([NH2+]CCCCc3[nH+]cc(Br)cc3C)nc2=[OH+])cn1,Cc1ccc(Cc2c[nH]c(NCCCCc3[nH+]cc(Br)cc3C)[nH+]c2=O)c[nH+]1,Cc1ccc(Cc2c[nH]c(NCCCCc3[nH+]cc(Br)cc3C)nc2=[OH+])c[nH+]1,Cc1ccc(Cc2c[nH]c([NH2+]CCCCc3[nH+]cc(Br)cc3C)nc2=O)c[nH+]1,Cc1ccc(Cc2c[nH]c(NCCCCc3[nH+]cc(Br)cc3C)[nH+]c2=[OH+])cn1	Cc1ccc(Cc2c[nH]c(NCCCCc3ncc(Br)cc3C)[nH+]c2=[OH+])cn1,Cc1ccc(Cc2c[nH]c(NCCCCc3ncc(Br)cc3C)[nH+]c2=O)c[nH+]1,Cc1ccc(Cc2c[nH]c(NCCCCc3ncc(Br)cc3C)nc2=[OH+])c[nH+]1,Cc1ccc(Cc2c[nH]c([NH2+]CCCCc3ncc(Br)cc3C)nc2=[OH+])cn1,Cc1ccc(Cc2c[nH]c(NCCCCc3[nH+]cc(Br)cc3C)nc2=O)c[nH+]1,Cc1ccc(Cc2c[nH]c([NH2+]CCCCc3[nH+]cc(Br)cc3C)nc2=O)cn1,Cc1ccc(Cc2c[nH]c(NCCCCc3[nH+]cc(Br)cc3C)[nH+]c2=O)cn1,Cc1ccc(Cc2c[nH]c([NH2+]CCCCc3ncc(Br)cc3C)[nH+]c2=O)cn1,Cc1ccc(Cc2c[nH]c([NH2+]CCCCc3ncc(Br)cc3C)nc2=O)c[nH+]1,Cc1ccc(Cc2c[nH]c(NCCCCc3[nH+]cc(Br)cc3C)nc2=[OH+])cn1	mol30061	Cc1ccc(Cc2c[nH]c(NCCCCc3ncc(Br)cc3C)nc2=O)cn1
4.06	AttenGpKa training set	2	1	Cc1ccc(Cc2c[nH]c(NCCCCc3ncc(Br)cc3C)[nH+]c2=[OH+])cn1,Cc1ccc(Cc2c[nH]c(NCCCCc3ncc(Br)cc3C)[nH+]c2=O)c[nH+]1,Cc1ccc(Cc2c[nH]c(NCCCCc3ncc(Br)cc3C)nc2=[OH+])c[nH+]1,Cc1ccc(Cc2c[nH]c([NH2+]CCCCc3ncc(Br)cc3C)nc2=[OH+])cn1,Cc1ccc(Cc2c[nH]c(NCCCCc3[nH+]cc(Br)cc3C)nc2=O)c[nH+]1,Cc1ccc(Cc2c[nH]c([NH2+]CCCCc3[nH+]cc(Br)cc3C)nc2=O)cn1,Cc1ccc(Cc2c[nH]c(NCCCCc3[nH+]cc(Br)cc3C)[nH+]c2=O)cn1,Cc1ccc(Cc2c[nH]c([NH2+]CCCCc3ncc(Br)cc3C)[nH+]c2=O)cn1,Cc1ccc(Cc2c[nH]c([NH2+]CCCCc3ncc(Br)cc3C)nc2=O)c[nH+]1,Cc1ccc(Cc2c[nH]c(NCCCCc3[nH+]cc(Br)cc3C)nc2=[OH+])cn1	Cc1ccc(Cc2c[nH]c(NCCCCc3ncc(Br)cc3C)nc2=O)c[nH+]1,Cc1ccc(Cc2c[nH]c(NCCCCc3[nH+]cc(Br)cc3C)nc2=O)cn1,Cc1ccc(Cc2c[nH]c(NCCCCc3ncc(Br)cc3C)nc2=[OH+])cn1,Cc1ccc(Cc2c[nH]c([NH2+]CCCCc3ncc(Br)cc3C)nc2=O)cn1,Cc1ccc(Cc2c[nH]c(NCCCCc3ncc(Br)cc3C)[nH+]c2=O)cn1	mol30061	Cc1ccc(Cc2c[nH]c(NCCCCc3ncc(Br)cc3C)nc2=O)cn1
6.13	AttenGpKa training set	1	0	Cc1ccc(Cc2c[nH]c(NCCCCc3ncc(Br)cc3C)nc2=O)c[nH+]1,Cc1ccc(Cc2c[nH]c(NCCCCc3[nH+]cc(Br)cc3C)nc2=O)cn1,Cc1ccc(Cc2c[nH]c(NCCCCc3ncc(Br)cc3C)nc2=[OH+])cn1,Cc1ccc(Cc2c[nH]c([NH2+]CCCCc3ncc(Br)cc3C)nc2=O)cn1,Cc1ccc(Cc2c[nH]c(NCCCCc3ncc(Br)cc3C)[nH+]c2=O)cn1	Cc1ccc(Cc2c[nH]c(NCCCCc3ncc(Br)cc3C)nc2=O)cn1	mol30061	Cc1ccc(Cc2c[nH]c(NCCCCc3ncc(Br)cc3C)nc2=O)cn1
9.93	AttenGpKa training set	0	-1	Cc1ccc(Cc2c[nH]c(NCCCCc3ncc(Br)cc3C)nc2=O)cn1	Cc1ccc(Cc2c[nH]c([N-]CCCCc3ncc(Br)cc3C)nc2=O)cn1,Cc1ccc(Cc2c[n-]c(NCCCCc3ncc(Br)cc3C)nc2=O)cn1	mol30061	Cc1ccc(Cc2c[nH]c(NCCCCc3ncc(Br)cc3C)nc2=O)cn1
8.19	AttenGpKa training set	-2	-3	Nc1nc(=O)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[n-]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[n-]1,[NH-]c1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2[nH]1,[NH-]c1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2[n-]1,[NH-]c1nc(=O)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[nH]1,[NH-]c1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[n-]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH]1	Nc1nc(=O)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[n-]1,[NH-]c1nc(=O)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2[n-]1,[NH-]c1nc(=O)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[n-]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH]1,[NH-]c1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[n-]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[n-]1,[NH-]c1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2[n-]1,[NH-]c1nc(=O)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[nH]1,[NH-]c1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH]1	mol30062	Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1
8.26	AttenGpKa training set	-2	-3	Nc1nc(=O)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[n-]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[n-]1,[NH-]c1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2[nH]1,[NH-]c1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2[n-]1,[NH-]c1nc(=O)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[nH]1,[NH-]c1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[n-]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH]1	Nc1nc(=O)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[n-]1,[NH-]c1nc(=O)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2[n-]1,[NH-]c1nc(=O)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[n-]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH]1,[NH-]c1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[n-]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[n-]1,[NH-]c1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2[n-]1,[NH-]c1nc(=O)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[nH]1,[NH-]c1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH]1	mol30062	Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1
4.98	AttenGpKa training set	-1	-2	[NH3+]c1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,[NH-]c1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c[nH+]c2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[n-]1,Nc1nc(=O)c2nc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2[nH]1,Nc1nc(=O)c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH]1,Nc1[nH]c2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc2c(=O)[nH+]1	Nc1nc(=O)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[n-]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[n-]1,[NH-]c1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2[nH]1,[NH-]c1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2[n-]1,[NH-]c1nc(=O)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[nH]1,[NH-]c1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[n-]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH]1	mol30062	Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1
3.46	AttenGpKa training set	0	-1	[NH3+]c1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[nH]1,Nc1[nH]c2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)[nH+]c2c(=O)[nH+]1,[NH3+]c1[nH]c2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc2c(=O)[nH+]1,Nc1nc(=O)c2nc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2[nH]1,[NH3+]c1nc(=O)c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH]1,Nc1[nH]c2[nH+]cc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc2c(=O)[nH+]1,Nc1nc(=O)c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)c[nH+]c2[nH]1,Nc1[nH]c2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)nc2c(=O)[nH+]1,[NH3+]c1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c[nH+]c2[nH]1,Nc1nc(=O)c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2[nH]1,Nc1[nH]c2ncc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc2c(=O)[nH+]1,Nc1nc(=O)c2nc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[nH]1,Nc1[nH]c2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)nc2c(=O)[nH+]1,[NH3+]c1nc(=O)c2nc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH]1,Nc1nc(=O)c2[nH+]c(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)c[nH+]c2[nH]1,Nc1nc(=O)c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c[nH+]c2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,Nc1nc(=O)c2nc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c[nH+]c2[nH]1,[NH3+]c1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2[nH]1	[NH3+]c1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,[NH-]c1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c[nH+]c2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[n-]1,Nc1nc(=O)c2nc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2[nH]1,Nc1nc(=O)c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH]1,Nc1[nH]c2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc2c(=O)[nH+]1	mol30062	Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1
2.38	AttenGpKa training set	1	0	Nc1nc(=O)c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)c[nH+]c2[nH]1,Nc1nc(=[OH+])c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,[NH3+]c1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,Nc1nc(=O)c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,Nc1nc(=O)c2nc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(O)=[OH+])cc3)cnc2[nH]1,[NH3+]c1nc(=O)c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[nH]1,[NH3+]c1[nH]c2ncc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc2c(=O)[nH+]1,Nc1[nH]c2[nH+]cc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)nc2c(=O)[nH+]1,[NH3+]c1nc(=O)c2nc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c[nH+]c2[nH]1,Nc1nc(=O)c2[nH+]c(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c[nH+]c2[nH]1,Nc1[nH]c2[nH+]cc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)nc2c(=O)[nH+]1,Nc1[nH]c2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH+]1,Nc1nc(=O)c2nc(CNc3ccc(C(=[OH+])N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,[NH3+]c1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)c[nH+]c2[nH]1,Nc1[nH]c2ncc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)nc2c(=O)[nH+]1,[NH3+]c1nc(=O)c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2[nH]1,Nc1nc(=O)c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)c[nH+]c2[nH]1,Nc1[nH]c2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)[nH+]c2c(=O)[nH+]1,[NH3+]c1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)c[nH+]c2[nH]1,[NH3+]c1nc(=O)c2nc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[nH]1,[NH3+]c1[nH]c2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)[nH+]c2c(=O)[nH+]1,Nc1[nH]c2ncc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)nc2c(=O)[nH+]1,Nc1nc(=O)c2nc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)c[nH+]c2[nH]1,[NH3+]c1[nH]c2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)nc2c(=O)[nH+]1,Nc1[nH]c2ncc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)[nH+]c2c(=O)[nH+]1,[NH3+]c1[nH]c2[nH+]cc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc2c(=O)[nH+]1,Nc1nc(=O)c2[nH+]c(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(O)=[OH+])C(=O)O)cc3)cnc2[nH]1,Nc1nc(=O)c2nc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)c[nH+]c2[nH]1,Nc1[nH]c2[nH+]cc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)[nH+]c2c(=O)[nH+]1,[NH3+]c1nc(=O)c2[nH+]c(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH]1	[NH3+]c1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[nH]1,Nc1[nH]c2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)[nH+]c2c(=O)[nH+]1,[NH3+]c1[nH]c2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc2c(=O)[nH+]1,Nc1nc(=O)c2nc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2[nH]1,[NH3+]c1nc(=O)c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH]1,Nc1[nH]c2[nH+]cc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc2c(=O)[nH+]1,Nc1nc(=O)c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)c[nH+]c2[nH]1,Nc1[nH]c2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)nc2c(=O)[nH+]1,[NH3+]c1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c[nH+]c2[nH]1,Nc1nc(=O)c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2[nH]1,Nc1[nH]c2ncc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc2c(=O)[nH+]1,Nc1nc(=O)c2nc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[nH]1,Nc1[nH]c2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)nc2c(=O)[nH+]1,[NH3+]c1nc(=O)c2nc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH]1,Nc1nc(=O)c2[nH+]c(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)c[nH+]c2[nH]1,Nc1nc(=O)c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c[nH+]c2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,Nc1nc(=O)c2nc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c[nH+]c2[nH]1,[NH3+]c1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2[nH]1	mol30062	Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1
5.2	AttenGpKa training set	1	0	O=C1[C@@H]2[C@H](C(=[OH+])N1Cc1ccc(F)cc1)[C@H](c1ccc(Br)cc1)N1CCC[C@@H]21,O=C1[C@H]2[C@@H](C(=[OH+])N1Cc1ccc(F)cc1)[C@@H]1CCCN1[C@H]2c1ccc(Br)cc1,O=C1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(Br)cc1)[NH+]1CCC[C@@H]21	O=C1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(Br)cc1)N1CCC[C@@H]21	mol30063	O=C1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(Br)cc1)N1CCC[C@@H]21
4.7	AttenGpKa training set	1	0	O=C1[C@@H]2[C@H](C(=[OH+])N1Cc1ccc(F)cc1)[C@H](c1ccc(Br)cc1)N1CCC[C@@H]21,O=C1[C@H]2[C@@H](C(=[OH+])N1Cc1ccc(F)cc1)[C@@H]1CCCN1[C@H]2c1ccc(Br)cc1,O=C1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(Br)cc1)[NH+]1CCC[C@@H]21	O=C1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(Br)cc1)N1CCC[C@@H]21	mol30064	O=C1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)C(c1ccc(Br)cc1)N1CCC[C@@H]21
9.3	AttenGpKa training set	0	-1	O=C([O-])[C@@H]1[C@H](C(=O)NCc2ccccc2)[C@H](c2ccc(Br)cc2)[NH+]2CCC[C@@H]12,O=C(O)[C@@H]1[C@H](C(=O)NCc2ccccc2)[C@H](c2ccc(Br)cc2)N2CCC[C@@H]12	O=C([O-])[C@@H]1[C@H](C(=O)NCc2ccccc2)[C@H](c2ccc(Br)cc2)N2CCC[C@@H]12	mol329	O=C(O)[C@@H]1[C@H](C(=O)NCc2ccccc2)[C@H](c2ccc(Br)cc2)N2CCC[C@@H]12
4.0	AttenGpKa training set	1	0	O=C(O)[C@@H]1[C@H](C(=O)NCc2ccccc2)[C@H](c2ccc(Br)cc2)[NH+]2CCC[C@@H]12	O=C([O-])[C@@H]1[C@H](C(=O)NCc2ccccc2)[C@H](c2ccc(Br)cc2)[NH+]2CCC[C@@H]12,O=C(O)[C@@H]1[C@H](C(=O)NCc2ccccc2)[C@H](c2ccc(Br)cc2)N2CCC[C@@H]12	mol329	O=C(O)[C@@H]1[C@H](C(=O)NCc2ccccc2)[C@H](c2ccc(Br)cc2)N2CCC[C@@H]12
3.8	AttenGpKa training set	1	0	Cc1c2c(c(O)c3c(O)cccc13)C(=[OH+])[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]1[C@H]2O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=[OH+])=C(O)[C@@H](N(C)C)[C@@H]1[C@H]2O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]1[C@H]2[OH2+],Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C(=[OH+])C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]1[C@H]2O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1([OH2+])C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]1[C@H]2O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H]([NH+](C)C)[C@@H]1[C@H]2O	Cc1c2c(c([O-])c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H]([NH+](C)C)[C@@H]1[C@H]2O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]1[C@H]2O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]1[C@H]2O,Cc1c2c(c(O)c3c([O-])cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H]([NH+](C)C)[C@@H]1[C@H]2O	mol30065	Cc1c2c(c(O)c3c(O)cccc13)C(=O)C1(O)C(=O)C(C(N)=O)=C(O)C(N(C)C)C1C2O
5.5	AttenGpKa training set	0	-1	Cc1c2c(c([O-])c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H]([NH+](C)C)[C@@H]1[C@H]2O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]1[C@H]2O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]1[C@H]2O,Cc1c2c(c(O)c3c([O-])cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H]([NH+](C)C)[C@@H]1[C@H]2O	Cc1c2c(c(O)c3c([O-])cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]1[C@H]2O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]1[C@H]2O,Cc1c2c(c(O)c3c([O-])cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]1[C@H]2O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C([NH-])=O)=C(O)[C@@H](N(C)C)[C@@H]1[C@H]2O,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]1[C@H]2O,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]1[C@H]2O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1([O-])C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]1[C@H]2O,Cc1c2c(c([O-])c3c([O-])cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H]([NH+](C)C)[C@@H]1[C@H]2O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]1[C@H]2[O-],Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C-](N(C)C)[C@@H]1[C@H]2O	mol30065	Cc1c2c(c(O)c3c(O)cccc13)C(=O)C1(O)C(=O)C(C(N)=O)=C(O)C(N(C)C)C1C2O
7.2	AttenGpKa training set	-1	-2	Cc1c2c(c(O)c3c([O-])cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]1[C@H]2O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]1[C@H]2O,Cc1c2c(c(O)c3c([O-])cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]1[C@H]2O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C([NH-])=O)=C(O)[C@@H](N(C)C)[C@@H]1[C@H]2O,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]1[C@H]2O,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]1[C@H]2O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1([O-])C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]1[C@H]2O,Cc1c2c(c([O-])c3c([O-])cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H]([NH+](C)C)[C@@H]1[C@H]2O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]1[C@H]2[O-],Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C-](N(C)C)[C@@H]1[C@H]2O	Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1([O-])C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]1[C@H]2O,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]1[C@H]2[O-],Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]1[C@H]2[O-],Cc1c2c(c(O)c3c([O-])cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]1[C@H]2O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C([NH-])=O)=C(O)[C-](N(C)C)[C@@H]1[C@H]2O,Cc1c2c(c(O)c3c([O-])cccc13)C(=O)[C@]1(O)C(=O)C(C([NH-])=O)=C(O)[C@@H](N(C)C)[C@@H]1[C@H]2O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1([O-])C(=O)C(C([NH-])=O)=C(O)[C@@H](N(C)C)[C@@H]1[C@H]2O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C-](N(C)C)[C@@H]1[C@H]2[O-],Cc1c2c(c([O-])c3c([O-])cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]1[C@H]2O,Cc1c2c(c(O)c3c([O-])cccc13)C(=O)[C@]1([O-])C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]1[C@H]2O,Cc1c2c(c(O)c3c([O-])cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]1[C@H]2[O-],Cc1c2c(c([O-])c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C-](N(C)C)[C@@H]1[C@H]2O,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C([NH-])=O)=C(O)[C@@H](N(C)C)[C@@H]1[C@H]2O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1([O-])C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]1[C@H]2[O-],Cc1c2c(c(O)c3c([O-])cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C-](N(C)C)[C@@H]1[C@H]2O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C([NH-])=O)=C(O)[C@@H](N(C)C)[C@@H]1[C@H]2[O-],Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C([O-])[C-](N(C)C)[C@@H]1[C@H]2O,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]1[C@H]2O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1([O-])C(=O)C(C(N)=O)=C(O)[C-](N(C)C)[C@@H]1[C@H]2O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C([NH-])=O)=C([O-])[C@@H](N(C)C)[C@@H]1[C@H]2O,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)[C@]1([O-])C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]1[C@H]2O,Cc1c2c(c([O-])c3c([O-])cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]1[C@H]2O	mol30065	Cc1c2c(c(O)c3c(O)cccc13)C(=O)C1(O)C(=O)C(C(N)=O)=C(O)C(N(C)C)C1C2O
4.0	AttenGpKa training set	1	0	Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1[C@H](O)C(=O)C(C(N)=[OH+])=C(O)[C@H]1N(C)C,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1[C@H](O)C(=[OH+])C(C(N)=O)=C(O)[C@H]1N(C)C,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1[C@H]([OH2+])C(=O)C(C(N)=O)=C(O)[C@H]1N(C)C,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1[C@H](O)C(=O)C(C(N)=O)=C(O)[C@H]1[NH+](C)C,Cc1c2c(c(O)c3c(O)cccc13)C(=[OH+])O[C@@H]2[C@@H]1[C@H](O)C(=O)C(C(N)=O)=C(O)[C@H]1N(C)C	Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@@H]2[C@@H]1[C@H](O)C(=O)C(C(N)=O)=C(O)[C@H]1[NH+](C)C,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1[C@H](O)C(=O)C(C(N)=O)=C(O)[C@H]1N(C)C,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1[C@H](O)C(=O)C(C(N)=O)=C(O)[C@H]1[NH+](C)C,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1[C@H](O)C(=O)C(C(N)=O)=C([O-])[C@H]1[NH+](C)C	mol30066	Cc1c2c(c(O)c3c(O)cccc13)C(=O)OC2C1C(O)C(=O)C(C(N)=O)=C(O)C1N(C)C
5.1	AttenGpKa training set	1	0	Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1[C@H](O)C(=O)C(C(N)=[OH+])=C(O)[C@H]1N(C)C,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1[C@H](O)C(=[OH+])C(C(N)=O)=C(O)[C@H]1N(C)C,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1[C@H]([OH2+])C(=O)C(C(N)=O)=C(O)[C@H]1N(C)C,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1[C@H](O)C(=O)C(C(N)=O)=C(O)[C@H]1[NH+](C)C,Cc1c2c(c(O)c3c(O)cccc13)C(=[OH+])O[C@@H]2[C@@H]1[C@H](O)C(=O)C(C(N)=O)=C(O)[C@H]1N(C)C	Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@@H]2[C@@H]1[C@H](O)C(=O)C(C(N)=O)=C(O)[C@H]1[NH+](C)C,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1[C@H](O)C(=O)C(C(N)=O)=C(O)[C@H]1N(C)C,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1[C@H](O)C(=O)C(C(N)=O)=C(O)[C@H]1[NH+](C)C,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1[C@H](O)C(=O)C(C(N)=O)=C([O-])[C@H]1[NH+](C)C	mol30066	Cc1c2c(c(O)c3c(O)cccc13)C(=O)OC2C1C(O)C(=O)C(C(N)=O)=C(O)C1N(C)C
8.4	AttenGpKa training set	-1	-2	Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2[C@H]1[C-](N(C)C)C(O)=C(C(N)=O)C(=O)[C@H]1O,Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@@H]2[C@@H]1[C@H](O)C(=O)C(C(N)=O)=C(O)[C@H]1N(C)C,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1[C@H](O)C(=O)C(C([NH-])=O)=C(O)[C@H]1N(C)C,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1[C@H](O)C(=O)C(C(N)=O)=C(O)[C@H]1N(C)C,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1[C@H]([O-])C(=O)C(C(N)=O)=C(O)[C@H]1N(C)C,Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@@H]2[C@@H]1[C@H](O)C(=O)C(C(N)=O)=C([O-])[C@H]1[NH+](C)C,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1[C-](O)C(=O)C(C(N)=O)=C(O)[C@H]1N(C)C,Cc1c2c(c([O-])c3c([O-])cccc13)C(=O)O[C@@H]2[C@@H]1[C@H](O)C(=O)C(C(N)=O)=C(O)[C@H]1[NH+](C)C,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1[C@H](O)C(=O)C(C(N)=O)=C([O-])[C@H]1[NH+](C)C,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1[C@H](O)C(=O)C(C(N)=O)=C([O-])[C@H]1N(C)C	Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1[C@H]([O-])C(=O)C(C([NH-])=O)=C(O)[C@H]1N(C)C,Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@@H]2[C@@H]1[C@H]([O-])C(=O)C(C(N)=O)=C(O)[C@H]1N(C)C,Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@@H]2[C@@H]1[C@H](O)C(=O)C(C([NH-])=O)=C(O)[C@H]1N(C)C,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2[C@H]1[C-](N(C)C)C(O)=C(C([NH-])=O)C(=O)[C@H]1O,Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@@H]2[C@H]1[C-](N(C)C)C(O)=C(C(N)=O)C(=O)[C@H]1O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1[C-](O)C(=O)C(C([NH-])=O)=C(O)[C@H]1N(C)C,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1[C@H](O)C(=O)C(C(N)=O)=C([O-])[C@H]1N(C)C,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1[C@H]([O-])C(=O)C(C(N)=O)=C(O)[C@H]1N(C)C,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@@H]2[C@H]1[C-](N(C)C)C(O)=C(C(N)=O)C(=O)[C@H]1O,Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@@H]2[C@@H]1[C@H](O)C(=O)C(C(N)=O)=C([O-])[C@H]1N(C)C,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1[C@H]([O-])C(=O)C(C(N)=O)=C([O-])[C@H]1N(C)C,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1[C@H](O)C(=O)C(C([NH-])=O)=C(O)[C@H]1N(C)C,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1[C@H](O)C(=O)C(C([NH-])=O)=C([O-])[C@H]1N(C)C,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1[C-](O)C(=O)C(C(N)=O)=C(O)[C-]1N(C)C,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1[C-](O)C(=O)C(C(N)=O)=C([O-])[C@H]1N(C)C,Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@@H]2[C@@H]1[C-](O)C(=O)C(C(N)=O)=C(O)[C@H]1N(C)C,Cc1c2c(c([O-])c3c([O-])cccc13)C(=O)O[C@@H]2[C@@H]1[C@H](O)C(=O)C(C(N)=O)=C([O-])[C@H]1[NH+](C)C,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1[C-](O)C(=O)C(C(N)=O)=C(O)[C@H]1N(C)C,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2[C@H]1[C-](N(C)C)C(O)=C(C(N)=O)C(=O)[C@H]1[O-],Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1[C-]([O-])C(=O)C(C(N)=O)=C(O)[C@H]1N(C)C,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2[C@H]1[C-](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@H]1O,Cc1c2c(c([O-])c3c([O-])cccc13)C(=O)O[C@@H]2[C@@H]1[C@H](O)C(=O)C(C(N)=O)=C(O)[C@H]1N(C)C	mol30066	Cc1c2c(c(O)c3c(O)cccc13)C(=O)OC2C1C(O)C(=O)C(C(N)=O)=C(O)C1N(C)C
7.6	AttenGpKa training set	-1	-2	C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C-](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H]([O-])[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc([O-])c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]12	C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H]([O-])[C@H]12,C=C1c2cccc([O-])c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)[C-](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)[C-](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H]([O-])[C@H]12,C=C1c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C([O-])[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C-](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3[C@@H]([O-])[C@H]12,C=C1c2cccc([O-])c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C([NH-])=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C-](N(C)C)[C@@H]3[C@@H]([O-])[C@H]12,C=C1c2cccc([O-])c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H]([O-])[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C([O-])[C@]3([O-])C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)[C-](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C-](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C([NH-])=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H]([O-])[C@H]12	mol30067	C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12
9.2	AttenGpKa training set	-1	-2	C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C-](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H]([O-])[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc([O-])c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]12	C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H]([O-])[C@H]12,C=C1c2cccc([O-])c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)[C-](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)[C-](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H]([O-])[C@H]12,C=C1c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C([O-])[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C-](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3[C@@H]([O-])[C@H]12,C=C1c2cccc([O-])c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C([NH-])=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C-](N(C)C)[C@@H]3[C@@H]([O-])[C@H]12,C=C1c2cccc([O-])c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H]([O-])[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C([O-])[C@]3([O-])C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)[C-](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C-](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C([NH-])=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H]([O-])[C@H]12	mol30067	C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12
3.5	AttenGpKa training set	1	0	C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H]([OH2+])[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=[OH+])=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=[OH+])C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3([OH2+])C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=[OH+])C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12	C=C1c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]12	mol30067	C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12
3.6	AttenGpKa training set	1	0	Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H]([NH+](C)C)C(O)=C(C(N)=O)C1=O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H](N(C)C)C(O)=C(C(N)=O)C1=[OH+],Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H](N(C)C)C(O)=C(C(N)=[OH+])C1=O,Cc1c2c(c(O)c3c(O)cccc13)C(=[OH+])O[C@H]2[C@]1(O)C[C@H](N(C)C)C(O)=C(C(N)=O)C1=O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@]1([OH2+])C[C@H](N(C)C)C(O)=C(C(N)=O)C1=O	Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C1=O,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H]([NH+](C)C)C(O)=C(C(N)=O)C1=O,Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H]([NH+](C)C)C(O)=C(C(N)=O)C1=O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H](N(C)C)C(O)=C(C(N)=O)C1=O	mol30068	Cc1c2c(c(O)c3c(O)cccc13)C(=O)OC2C1(O)CC(N(C)C)C(O)=C(C(N)=O)C1=O
5.2	AttenGpKa training set	0	-1	Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C1=O,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H]([NH+](C)C)C(O)=C(C(N)=O)C1=O,Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H]([NH+](C)C)C(O)=C(C(N)=O)C1=O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H](N(C)C)C(O)=C(C(N)=O)C1=O	Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H](N(C)C)C(O)=C(C([NH-])=O)C1=O,Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C1=O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@]1([O-])C[C@H](N(C)C)C(O)=C(C(N)=O)C1=O,Cc1c2c(c([O-])c3c([O-])cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H]([NH+](C)C)C(O)=C(C(N)=O)C1=O,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H](N(C)C)C(O)=C(C(N)=O)C1=O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H](N(C)C)C([O-])=C(C(N)=O)C1=O,Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H](N(C)C)C(O)=C(C(N)=O)C1=O,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C1=O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@]1(O)C[C-](N(C)C)C(O)=C(C(N)=O)C1=O	mol30068	Cc1c2c(c(O)c3c(O)cccc13)C(=O)OC2C1(O)CC(N(C)C)C(O)=C(C(N)=O)C1=O
7.8	AttenGpKa training set	-1	-2	Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H](N(C)C)C(O)=C(C([NH-])=O)C1=O,Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C1=O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@]1([O-])C[C@H](N(C)C)C(O)=C(C(N)=O)C1=O,Cc1c2c(c([O-])c3c([O-])cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H]([NH+](C)C)C(O)=C(C(N)=O)C1=O,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H](N(C)C)C(O)=C(C(N)=O)C1=O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H](N(C)C)C([O-])=C(C(N)=O)C1=O,Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H](N(C)C)C(O)=C(C(N)=O)C1=O,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C1=O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@]1(O)C[C-](N(C)C)C(O)=C(C(N)=O)C1=O	Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@]1([O-])C[C-](N(C)C)C(O)=C(C(N)=O)C1=O,Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@H]2[C@]1(O)C[C-](N(C)C)C(O)=C(C(N)=O)C1=O,Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@H]2[C@]1([O-])C[C@H](N(C)C)C(O)=C(C(N)=O)C1=O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@]1(O)C[C-](N(C)C)C(O)=C(C([NH-])=O)C1=O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@]1(O)C[C-](N(C)C)C([O-])=C(C(N)=O)C1=O,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@H]2[C@]1(O)C[C-](N(C)C)C(O)=C(C(N)=O)C1=O,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@H]2[C@]1([O-])C[C@H](N(C)C)C(O)=C(C(N)=O)C1=O,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H](N(C)C)C(O)=C(C([NH-])=O)C1=O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H](N(C)C)C([O-])=C(C([NH-])=O)C1=O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@]1([O-])C[C@H](N(C)C)C([O-])=C(C(N)=O)C1=O,Cc1c2c(c([O-])c3c([O-])cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H](N(C)C)C(O)=C(C(N)=O)C1=O,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H](N(C)C)C([O-])=C(C(N)=O)C1=O,Cc1c2c(c([O-])c3c([O-])cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C1=O,Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H](N(C)C)C(O)=C(C([NH-])=O)C1=O,Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H](N(C)C)C([O-])=C(C(N)=O)C1=O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@]1([O-])C[C@H](N(C)C)C(O)=C(C([NH-])=O)C1=O	mol30068	Cc1c2c(c(O)c3c(O)cccc13)C(=O)OC2C1(O)CC(N(C)C)C(O)=C(C(N)=O)C1=O
8.2	AttenGpKa training set	1	0	COc1cc(OC2CCN(C)CC2)c2c(Nc3c(Cl)ccc4c3OCO4)[nH+]cnc2c1,COc1cc(OC2CCN(C)CC2)c2c(Nc3c(Cl)ccc4c3OCO4)nc[nH+]c2c1,COc1cc(OC2CCN(C)CC2)c2c([NH2+]c3c(Cl)ccc4c3OCO4)ncnc2c1,COc1cc(OC2CC[NH+](C)CC2)c2c(Nc3c(Cl)ccc4c3OCO4)ncnc2c1	COc1cc(OC2CCN(C)CC2)c2c(Nc3c(Cl)ccc4c3OCO4)ncnc2c1	mol18968	COc1cc(OC2CCN(C)CC2)c2c(Nc3c(Cl)ccc4c3OCO4)ncnc2c1
10.36	AttenGpKa training set	1	0	N=C(N)c1cc(F)c([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[NH+]32)c(F)c1,NC(=[NH2+])c1cc(F)c([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)c(F)c1	N=C(N)c1cc(F)c([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)c(F)c1	mol323	N=C(N)c1cc(F)c([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)c(F)c1
4.21	AttenGpKa training set	2	1	NC(=[NH2+])c1cc(F)c([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[NH+]32)c(F)c1	N=C(N)c1cc(F)c([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[NH+]32)c(F)c1,NC(=[NH2+])c1cc(F)c([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)c(F)c1	mol323	N=C(N)c1cc(F)c([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)c(F)c1
3.73	AttenGpKa training set	2	1	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[NH+]32)c(F)c1F	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)c(F)c1F,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[NH+]32)c(F)c1F	mol324	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)c(F)c1F
10.28	AttenGpKa training set	1	0	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)c(F)c1F,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[NH+]32)c(F)c1F	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)c(F)c1F	mol324	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)c(F)c1F
3.73	AttenGpKa training set	2	1	NC(=[NH2+])c1c(F)cc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[NH+]32)cc1F	NC(=[NH2+])c1c(F)cc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1F,N=C(N)c1c(F)cc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[NH+]32)cc1F	mol325	N=C(N)c1c(F)cc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1F
10.06	AttenGpKa training set	1	0	NC(=[NH2+])c1c(F)cc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1F,N=C(N)c1c(F)cc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[NH+]32)cc1F	N=C(N)c1c(F)cc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1F	mol325	N=C(N)c1c(F)cc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1F
11.12	AttenGpKa training set	1	0	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@H]3CC(F)(F)CN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3CC(F)(F)CN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3CC(F)(F)C[NH+]32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3CC(F)(F)CN32)cc1	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3CC(F)(F)CN32)cc1	mol30069	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3C3CC(F)(F)CN32)cc1
2.0	AttenGpKa training set	2	1	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@H]3CC(F)(F)C[NH+]32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3CC(F)(F)CN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@H]3CC(F)(F)CN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3CC(F)(F)C[NH+]32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3CC(F)(F)C[NH+]32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@H]3CC(F)(F)CN32)cc1	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@H]3CC(F)(F)CN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3CC(F)(F)CN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3CC(F)(F)C[NH+]32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3CC(F)(F)CN32)cc1	mol30069	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3C3CC(F)(F)CN32)cc1
6.42	AttenGpKa training set	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
11.07	AttenGpKa training set	1	0	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](C(F)F)[C@H]3[C@@H]3CCCN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](C(F)F)[C@H]3[C@@H]3CCC[NH+]32)cc1	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](C(F)F)[C@H]3[C@@H]3CCCN32)cc1	mol328	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](C(F)F)[C@H]3[C@@H]3CCCN32)cc1
5.61	AttenGpKa training set	2	1	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](C(F)F)[C@H]3[C@@H]3CCC[NH+]32)cc1	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](C(F)F)[C@H]3[C@@H]3CCCN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](C(F)F)[C@H]3[C@@H]3CCC[NH+]32)cc1	mol328	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](C(F)F)[C@H]3[C@@H]3CCCN32)cc1
0.77	AttenGpKa training set	2	1	[NH3+]c1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH3+]c1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,[NH3+]c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1,[NH3+]c1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1	Nc1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1,[NH3+]c1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,[NH3+]c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,[NH3+]c1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH3+]c1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,[NH3+]c1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH3+]c1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH3+]c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1	mol11471	Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
2.67	AttenGpKa training set	1	0	Nc1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1,[NH3+]c1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,[NH3+]c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,[NH3+]c1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH3+]c1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,[NH3+]c1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH3+]c1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH3+]c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1	[NH3+]c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1,[NH3+]c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH3+]c1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH3+]c1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH3+]c1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH3+]c1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH3+]c1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,Nc1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1	mol11471	Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
9.56	AttenGpKa training set	-3	-4	Nc1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H]([O-])[C@H]2[O-])c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2[O-])c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]2[O-])c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)([O-])OP(=O)(O)O)[C@@H]([O-])[C@H]2O)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)([O-])OP(=O)(O)O)[C@@H]([O-])[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)(O)OP(=O)([O-])O)[C@@H]([O-])[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)(O)OP(=O)([O-])[O-])[C@@H]([O-])[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)([O-])OP(=O)(O)O)[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)(O)OP(=O)([O-])O)[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2[O-])c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2[O-])c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)(O)OP(=O)([O-])O)[C@@H]([O-])[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2[O-])c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)([O-])OP(=O)([O-])O)[C@@H]([O-])[C@H]2O)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H]([O-])[C@H]2O)c(=O)[n-]1	Nc1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)(O)OP(=O)([O-])O)[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)(O)OP(=O)([O-])[O-])[C@@H]([O-])[C@H]2O)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)(O)OP(=O)([O-])O)[C@@H]([O-])[C@H]2O)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H]([O-])[C@H]2[O-])c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2[O-])c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)(O)OP(=O)([O-])[O-])[C@@H]([O-])[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)([O-])OP(=O)([O-])O)[C@@H]([O-])[C@H]2O)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)([O-])OP(=O)(O)O)[C@@H]([O-])[C@H]2O)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2[O-])c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2[O-])c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)(O)OP(=O)([O-])O)[C@@H]([O-])[C@H]2[O-])c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)([O-])OP(=O)([O-])O)[C@@H]([O-])[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)([O-])OP(=O)(O)O)[C@@H]([O-])[C@H]2[O-])c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2[O-])c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)([O-])OP(=O)(O)O)[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)([O-])OP(=O)([O-])O)[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H]([O-])[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)(O)OP(=O)([O-])[O-])[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]2[O-])c(=O)[n-]1	mol30070	Nc1nc2c(ncn2[C@@H]2C[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
2.0	AttenGpKa training set	1	0	NC(=O)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H]3CC(F)(F)C[NH+]32)cc1,NC(=O)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H]3CC(F)(F)CN32)cc1,NC(=O)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@@H]3[C@H]3CC(F)(F)CN32)cc1,NC(=[OH+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H]3CC(F)(F)CN32)cc1	NC(=O)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H]3CC(F)(F)CN32)cc1	mol30071	NC(=O)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)C3[C@H]3CC(F)(F)CN32)cc1
2.0	AttenGpKa training set	1	0	NC(=O)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3N2CCC3(F)F)cc1,NC(=O)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[NH+]2CCC3(F)F)cc1,NC(=O)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3N2CCC3(F)F)cc1,NC(=[OH+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3N2CCC3(F)F)cc1	NC(=O)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3N2CCC3(F)F)cc1	mol30072	NC(=O)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)C3[C@@H]3N2CCC3(F)F)cc1
9.58	AttenGpKa training set	-2	-3	CCO[P@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[n-]c2=O)C[C@@H]1O[P@](=O)(O)OCC,CCO[P@@](=O)([O-])O[C@H]1C[C@H](n2ccc(=O)[n-]c2=O)O[C@@H]1CO[P@@](=O)(O)OCC,CCO[P@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1O[P@](=O)([O-])OCC	CCO[P@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[n-]c2=O)C[C@@H]1O[P@](=O)([O-])OCC	mol30074	CCOP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1OP(=O)(O)OCC
3.35	AttenGpKa training set	1	0	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([OH2+])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=[OH+])[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=[OH+])C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([OH2+])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=[OH+])c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12	C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12	mol30075	CN(C)C1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)[C@H]3C[C@@H]12
7.82	AttenGpKa training set	-1	-2	CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3C[C@@H]12	C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12	mol30075	CN(C)C1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)[C@H]3C[C@@H]12
9.57	AttenGpKa training set	-3	-4	CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3C[C@@H]12	CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3C[C@@H]12	mol30075	CN(C)C1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)[C@H]3C[C@@H]12
5.9	AttenGpKa training set	0	-1	Cc1cnc(C(=O)OCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1	Cc1cnc(C(=O)OCCc2ccc(S(=O)(=O)NC(=O)[N-]C3CCCCC3)cc2)cn1,Cc1cnc(C(=O)OCCc2ccc(S(=O)(=O)[N-]C(=O)NC3CCCCC3)cc2)cn1	mol30076	Cc1cnc(C(=O)OCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1
8.5	AttenGpKa training set	1	0	CN(Cc1ccccc1)C1CC[NH+](C[C@H](F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1,C[NH+](Cc1ccccc1)C1CCN(C[C@H](F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1,CN(Cc1ccccc1)C1CCN(C[C@H](F)Cc2c[nH]c3ccc(-n4cn[nH+]c4)cc23)CC1	CN(Cc1ccccc1)C1CCN(C[C@H](F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1	mol20696	CN(Cc1ccccc1)C1CCN(CC(F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
6.0	AttenGpKa training set	1	0	COc1ccc(CN2C(=O)[C@H]3[C@@H]([C@H]2CC(F)F)[C@@H]2CCC[NH+]2[C@H]3c2ccc(C#N)cc2)cc1,COc1ccc(CN2C(=[OH+])[C@H]3[C@@H]([C@H]2CC(F)F)[C@@H]2CCCN2[C@H]3c2ccc(C#N)cc2)cc1,COc1ccc(CN2C(=O)[C@H]3[C@@H]([C@H]2CC(F)F)[C@@H]2CCCN2[C@H]3c2ccc(C#[NH+])cc2)cc1	COc1ccc(CN2C(=O)[C@H]3[C@@H]([C@H]2CC(F)F)[C@@H]2CCCN2[C@H]3c2ccc(C#N)cc2)cc1	mol30078	COc1ccc(CN2C(=O)[C@H]3[C@@H]([C@H]2CC(F)F)[C@@H]2CCCN2[C@H]3c2ccc(C#N)cc2)cc1
5.9	AttenGpKa training set	1	0	FC(F)(Cc1c[nH]c2ccc(-n3cn[nH+]c3)cc12)CN1CCC(OCc2ccccc2)CC1,FC(F)(Cc1c[nH]c2ccc(-n3cnnc3)cc12)C[NH+]1CCC(OCc2ccccc2)CC1	FC(F)(Cc1c[nH]c2ccc(-n3cnnc3)cc12)CN1CCC(OCc2ccccc2)CC1	mol20698	FC(F)(Cc1c[nH]c2ccc(-n3cnnc3)cc12)CN1CCC(OCc2ccccc2)CC1
3.79	AttenGpKa training set	0	-1	C[C@H](CCC(=O)NC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	C[C@H](CCC(=O)NC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H]([O-])C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,C[C@H](CCC(=O)[N-]C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,C[C@H](CCC(=O)NC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H]([O-])CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,C[C@H](CCC(=O)NC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,C[C@H](CCC(=O)NC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H]([O-])[C@]12C	mol30079	C[C@H](CCC(=O)NC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
5.575	AttenGpKa training set	1	0	CCOC(=O)C1(c2ccccc2)CC[NH+](CCC(C#N)(c2ccccc2)c2ccccc2)CC1,CCOC(=[OH+])C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1,CCOC(=O)C1(c2ccccc2)CCN(CCC(C#[NH+])(c2ccccc2)c2ccccc2)CC1	CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1	mol30080	CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1
2.7	AttenGpKa training set	0	-1	Cc1o[nH+]c(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-],Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O	Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-]	mol570	Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
7.15	AttenGpKa training set	1	0	CCCOc1cc2c(cc1OCCC)C(=O)[C@@](F)(CC1CC[NH+](Cc3ccccc3)CC1)C2,CCCOc1cc2c(cc1OCCC)C(=[OH+])[C@@](F)(CC1CCN(Cc3ccccc3)CC1)C2	CCCOc1cc2c(cc1OCCC)C(=O)[C@@](F)(CC1CCN(Cc3ccccc3)CC1)C2	mol30081	CCCOc1cc2c(cc1OCCC)C(=O)C(F)(CC1CCN(Cc3ccccc3)CC1)C2
2.1	AttenGpKa training set	0	-1	Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)Cn4cnn[nH+]4)[C@H]3SC2)s1,Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)Cn4cn[nH+]n4)[C@H]3SC2)s1,Cc1[nH+]nc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1,Cc1n[nH+]c(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1,Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)Cn4c[nH+]nn4)[C@H]3SC2)s1,Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1	Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1	mol16279	Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1
1.96	AttenGpKa training set	2	1	CN(C)C(=O)OCC1=C(C(O)=[OH+])N2C(=O)[C@@H](NC(=O)C(=N)c3cnc([NH3+])s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=[OH+])[C@@H](NC(=O)C(=N)c3c[nH+]c(N)s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=[OH+])[C@@H](NC(=O)C(=[NH2+])c3cnc(N)s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=[OH+])[C@@H](NC(=O)C(=N)c3cnc([NH3+])s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=[OH+])C(=[NH2+])c3cnc(N)s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=[NH2+])c3cnc([NH3+])s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=[OH+])C(=N)c3c[nH+]c(N)s3)[C@H]2SC1,CN(C)C(=[OH+])OCC1=C(C(O)=[OH+])N2C(=O)[C@@H](NC(=O)C(=N)c3cnc(N)s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(O)=[OH+])N2C(=O)[C@@H](NC(=[OH+])C(=N)c3cnc(N)s3)[C@H]2SC1,CN(C)C(=[OH+])OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=[OH+])C(=N)c3cnc(N)s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(O)=[OH+])N2C(=[OH+])[C@@H](NC(=O)C(=N)c3cnc(N)s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=[NH2+])c3c[nH+]c(N)s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(O)=[OH+])N2C(=O)[C@@H](NC(=O)C(=N)c3c[nH+]c(N)s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(O)=[OH+])N2C(=O)[C@@H](NC(=O)C(=[NH2+])c3cnc(N)s3)[C@H]2SC1,CN(C)C(=[OH+])OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=[NH2+])c3cnc(N)s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=[OH+])[C@@H](NC(=[OH+])C(=N)c3cnc(N)s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(=[NH2+])c3c[nH+]c([NH3+])s3)[C@H]2SC1,CN(C)C(=[OH+])OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=N)c3c[nH+]c(N)s3)[C@H]2SC1,CN(C)C(=[OH+])OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=N)c3cnc([NH3+])s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=[OH+])C(=N)c3cnc([NH3+])s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=N)c3c[nH+]c([NH3+])s3)[C@H]2SC1,CN(C)C(=[OH+])OCC1=C(C(=O)O)N2C(=[OH+])[C@@H](NC(=O)C(=N)c3cnc(N)s3)[C@H]2SC1	CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=N)c3c[nH+]c(N)s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=[NH2+])c3cnc(N)s3)[C@H]2SC1,CN(C)C(=[OH+])OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=N)c3cnc(N)s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=[OH+])[C@@H](NC(=O)C(=N)c3cnc(N)s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(=[NH2+])c3cnc([NH3+])s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(=[NH2+])c3c[nH+]c(N)s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(=N)c3c[nH+]c([NH3+])s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=[OH+])C(=N)c3cnc(N)s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=N)c3cnc([NH3+])s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(O)=[OH+])N2C(=O)[C@@H](NC(=O)C(=N)c3cnc(N)s3)[C@H]2SC1	mol30082	CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=N)c3cnc(N)s3)[C@H]2SC1
3.38	AttenGpKa training set	1	0	CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=N)c3c[nH+]c(N)s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=[NH2+])c3cnc(N)s3)[C@H]2SC1,CN(C)C(=[OH+])OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=N)c3cnc(N)s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=[OH+])[C@@H](NC(=O)C(=N)c3cnc(N)s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(=[NH2+])c3cnc([NH3+])s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(=[NH2+])c3c[nH+]c(N)s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(=N)c3c[nH+]c([NH3+])s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=[OH+])C(=N)c3cnc(N)s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=N)c3cnc([NH3+])s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(O)=[OH+])N2C(=O)[C@@H](NC(=O)C(=N)c3cnc(N)s3)[C@H]2SC1	CN(C)C(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(=N)c3c[nH+]c(N)s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(=N)c3cnc([NH3+])s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=N)c3cnc(N)s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(=[NH2+])c3cnc(N)s3)[C@H]2SC1	mol30082	CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=N)c3cnc(N)s3)[C@H]2SC1
7.94	AttenGpKa training set	1	0	CN1C[C@H](CNC(=O)c2cncc(Br)c2)C[C@@H]2c3cccc4c3[C@@H](C[C@H]21)C[NH+]4C,CN1C[C@@H]2C[C@@H]3[C@H](C[C@@H](CNC(=[OH+])c4cncc(Br)c4)CN3C)c3cccc1c32,CN1C[C@@H]2C[C@@H]3[C@H](C[C@@H](CNC(=O)c4cncc(Br)c4)C[NH+]3C)c3cccc1c32,CN1C[C@@H]2C[C@@H]3[C@H](C[C@@H](CNC(=O)c4c[nH+]cc(Br)c4)CN3C)c3cccc1c32	CN1C[C@@H]2C[C@@H]3[C@H](C[C@@H](CNC(=O)c4cncc(Br)c4)CN3C)c3cccc1c32	mol30083	CN1CC2C[C@@H]3[C@H](C[C@@H](CNC(=O)c4cncc(Br)c4)CN3C)c3cccc1c32
4.68	AttenGpKa training set	0	-1	C[NH+](Cc1cnc2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,CN(Cc1cnc2[nH+]c([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,C[NH+](Cc1c[nH+]c2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)[nH+]c(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc([NH3+])nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc([NH3+])c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc([NH3+])nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2nc([NH3+])[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	CN(Cc1c[nH+]c2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1	mol17074	CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
3.49	AttenGpKa training set	1	0	C[NH+](Cc1cnc2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,C[NH+](Cc1c[nH+]c2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc([NH3+])nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2nc(N)[nH+]c(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc([NH3+])[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc([NH3+])c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,C[NH+](Cc1cnc2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,C[NH+](Cc1cnc2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc(N)[nH+]c(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2[nH+]c(N)nc([NH3+])c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1c[nH+]c2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1c[nH+]c2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1c[nH+]c2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,C[NH+](Cc1cnc2nc(N)nc([NH3+])c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,CN(Cc1cnc2[nH+]c(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1c[nH+]c2[nH+]c([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c(N)[nH+]c([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,C[NH+](Cc1c[nH+]c2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)nc([NH3+])c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2nc([NH3+])[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1c[nH+]c2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2[nH+]c(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,C[NH+](Cc1cnc2nc(N)[nH+]c([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1c[nH+]c2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,CN(Cc1cnc2nc(N)[nH+]c([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1	C[NH+](Cc1cnc2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,CN(Cc1cnc2[nH+]c([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,C[NH+](Cc1c[nH+]c2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)[nH+]c(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc([NH3+])nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc([NH3+])c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc([NH3+])nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2nc([NH3+])[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	mol17074	CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
5.61	AttenGpKa training set	-1	-2	CN(Cc1c[nH+]c2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1	CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	mol17074	CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
5.62	AttenGpKa training set	-1	-2	CN(C(=O)c1ccc(NCc2c[nH+]c3nc(N)nc(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc(N)[nH+]c(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc(N)nc([NH-])c3n2)cc1)[C@@H](CCC(=O)O)C(=O)O,CN(C(=O)c1ccc(NCc2cnc3nc([NH3+])nc(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc(N)nc([NH3+])c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc([NH2+]Cc2cnc3nc(N)nc(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc([NH-])nc(N)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)O,CN(C(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc(NCc2cnc3[nH+]c(N)nc(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-]	CN(C(=O)c1ccc(NCc2cnc3nc(N)nc([NH-])c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc(NCc2cnc3nc([NH-])nc([NH-])c3n2)cc1)[C@@H](CCC(=O)O)C(=O)O,CN(C(=O)c1ccc(NCc2cnc3nc(N)nc([NH-])c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc([NH-])nc(N)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc([NH-])nc(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O	mol30084	CN(C(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)O
4.53	AttenGpKa training set	0	-1	CN(C(=O)c1ccc(NCc2cnc3[nH+]c(N)nc(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc(NCc2c[nH+]c3nc(N)nc(N)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc(N)[nH+]c(N)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc([NH2+]Cc2cnc3nc(N)nc(N)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2c[nH+]c3nc(N)[nH+]c(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc(N)[nH+]c(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3[nH+]2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc([NH2+]Cc2cnc3[nH+]c(N)nc(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2c[nH+]c3nc(N)nc(N)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2c[nH+]c3nc([NH3+])nc(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc([NH3+])nc([NH3+])c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2c[nH+]c3nc(N)nc([NH3+])c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH+]c([NH3+])nc(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc([NH3+])nc(N)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc([NH2+]Cc2c[nH+]c3nc(N)nc(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH+]c(N)nc([NH3+])c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc(N)nc([NH3+])c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc([NH2+]Cc2cnc3nc(N)nc(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)O,CN(C(=O)c1ccc(NCc2cnc3nc([NH3+])nc(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc([NH2+]Cc2cnc3nc(N)nc(N)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH+]c(N)nc(N)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH+]c(N)[nH+]c(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc(N)[nH+]c(N)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc([NH2+]Cc2cnc3nc([NH3+])nc(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc([NH3+])nc(N)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc(N)nc([NH3+])c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2c[nH+]c3[nH+]c(N)nc(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc([NH2+]Cc2cnc3nc(N)nc([NH3+])c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc(N)nc([NH3+])c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc(NCc2c[nH+]c3nc(N)nc(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O	CN(C(=O)c1ccc(NCc2c[nH+]c3nc(N)nc(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc(N)[nH+]c(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc(N)nc([NH-])c3n2)cc1)[C@@H](CCC(=O)O)C(=O)O,CN(C(=O)c1ccc(NCc2cnc3nc([NH3+])nc(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc(N)nc([NH3+])c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc([NH2+]Cc2cnc3nc(N)nc(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc([NH-])nc(N)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)O,CN(C(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc(NCc2cnc3[nH+]c(N)nc(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-]	mol30084	CN(C(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)O
3.22	AttenGpKa training set	1	0	CN(C(=O)c1ccc(NCc2cnc3nc([NH3+])nc([NH3+])c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3[nH+]2)cc1)[C@@H](CCC(=O)O)C(=O)O,CN(C(=O)c1ccc(NCc2cnc3nc([NH3+])nc(N)c3[nH+]2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc(N)nc([NH3+])c3n2)cc1)[C@@H](CCC(=O)O)C(=O)O,CN(C(=O)c1ccc(NCc2cnc3nc(N)[nH+]c(N)c3[nH+]2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc(N)[nH+]c(N)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)O,CN(C(=O)c1ccc(NCc2cnc3nc([NH3+])nc(N)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc(NCc2c[nH+]c3nc(N)nc([NH3+])c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2c[nH+]c3nc([NH3+])nc(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc(NCc2cnc3[nH+]c(N)[nH+]c([NH3+])c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc([NH2+]Cc2cnc3nc([NH3+])nc(N)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc([NH2+]Cc2cnc3nc(N)nc([NH3+])c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc([NH2+]Cc2cnc3nc(N)nc([NH3+])c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc(NCc2c[nH+]c3nc(N)[nH+]c(N)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH+]c(N)nc(N)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)O,CN(C(=O)c1ccc([NH2+]Cc2c[nH+]c3nc(N)nc(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc(NCc2c[nH+]c3nc(N)[nH+]c([NH3+])c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc([NH3+])nc(N)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)O,CN(C(=O)c1ccc(NCc2cnc3[nH+]c(N)[nH+]c(N)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2c[nH+]c3nc([NH3+])nc(N)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH+]c([NH3+])nc(N)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc([NH3+])[nH+]c(N)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2c[nH+]c3[nH+]c(N)nc(N)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2c[nH+]c3nc(N)[nH+]c(N)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2c[nH+]c3nc([NH3+])nc([NH3+])c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2c[nH+]c3nc(N)nc(N)c3[nH+]2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2c[nH+]c3nc([NH3+])nc(N)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2c[nH+]c3[nH+]c(N)nc([NH3+])c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc([NH3+])nc([NH3+])c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc(NCc2c[nH+]c3nc(N)nc(N)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)O,CN(C(=O)c1ccc(NCc2cnc3[nH+]c(N)nc(N)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc([NH2+]Cc2cnc3nc(N)nc(N)c3[nH+]2)cc1)[C@@H](CCC(=O)O)C(=O)[O-]	CN(C(=O)c1ccc(NCc2cnc3[nH+]c(N)nc(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc(NCc2c[nH+]c3nc(N)nc(N)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc(N)[nH+]c(N)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc([NH2+]Cc2cnc3nc(N)nc(N)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2c[nH+]c3nc(N)[nH+]c(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc(N)[nH+]c(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3[nH+]2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc([NH2+]Cc2cnc3[nH+]c(N)nc(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2c[nH+]c3nc(N)nc(N)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2c[nH+]c3nc([NH3+])nc(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc([NH3+])nc([NH3+])c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2c[nH+]c3nc(N)nc([NH3+])c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH+]c([NH3+])nc(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc([NH3+])nc(N)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc([NH2+]Cc2c[nH+]c3nc(N)nc(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH+]c(N)nc([NH3+])c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc(N)nc([NH3+])c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc([NH2+]Cc2cnc3nc(N)nc(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)O,CN(C(=O)c1ccc(NCc2cnc3nc([NH3+])nc(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc([NH2+]Cc2cnc3nc(N)nc(N)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH+]c(N)nc(N)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH+]c(N)[nH+]c(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc(N)[nH+]c(N)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc([NH2+]Cc2cnc3nc([NH3+])nc(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc([NH3+])nc(N)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc(N)nc([NH3+])c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2c[nH+]c3[nH+]c(N)nc(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc([NH2+]Cc2cnc3nc(N)nc([NH3+])c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc(N)nc([NH3+])c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc(NCc2c[nH+]c3nc(N)nc(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O	mol30084	CN(C(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)O
2.55	AttenGpKa training set	0	-1	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@]2(C)[C@]1(O)C(=O)COP(=O)(O)O	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@]2(C)[C@]1([O-])C(=O)COP(=O)(O)O,C[C@@H]1C[C@H]2[C@@H]3C[CH-]C4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@]2(C)[C@]1(O)C(=O)COP(=O)(O)O,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@]2(C)[C@]1(O)C(=O)COP(=O)([O-])O,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H]([O-])C[C@]2(C)[C@]1(O)C(=O)COP(=O)(O)O,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@]2(C)[C@]1(O)C(=O)[CH-]OP(=O)(O)O	mol30085	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC2(C)C1(O)C(=O)COP(=O)(O)O
6.04	AttenGpKa training set	-1	-2	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@]2(C)[C@]1([O-])C(=O)COP(=O)(O)O,C[C@@H]1C[C@H]2[C@@H]3C[CH-]C4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@]2(C)[C@]1(O)C(=O)COP(=O)(O)O,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@]2(C)[C@]1(O)C(=O)COP(=O)([O-])O,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H]([O-])C[C@]2(C)[C@]1(O)C(=O)COP(=O)(O)O,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@]2(C)[C@]1(O)C(=O)[CH-]OP(=O)(O)O	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H]([O-])C[C@]2(C)[C@]1(O)C(=O)COP(=O)([O-])O,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@]2(C)[C@]1([O-])C(=O)[CH-]OP(=O)(O)O,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H]([O-])C[C@]2(C)[C@]1([O-])C(=O)COP(=O)(O)O,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@]2(C)[C@]1(O)C(=O)COP(=O)([O-])[O-],C[C@@H]1C[C@H]2[C@@H]3C[CH-]C4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@]2(C)[C@]1(O)C(=O)COP(=O)([O-])O,C[C@@H]1C[C@H]2[C@@H]3C[CH-]C4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H]([O-])C[C@]2(C)[C@]1(O)C(=O)COP(=O)(O)O,C[C@@H]1C[C@H]2[C@@H]3C[CH-]C4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@]2(C)[C@]1(O)C(=O)[CH-]OP(=O)(O)O,C[C@@H]1C[C@H]2[C@@H]3C[CH-]C4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@]2(C)[C@]1([O-])C(=O)COP(=O)(O)O,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@]2(C)[C@]1(O)C(=O)[CH-]OP(=O)([O-])O,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@]2(C)[C@]1([O-])C(=O)COP(=O)([O-])O,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H]([O-])C[C@]2(C)[C@]1(O)C(=O)[CH-]OP(=O)(O)O	mol30085	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC2(C)C1(O)C(=O)COP(=O)(O)O
3.8	AttenGpKa training set	2	1	CCOCCn1c(C[NH+]2CCN(CCCCn3cc(C(=O)O)cn3)CC2)[nH+]c2ccccc21,CCOCCn1c(CN2CCN(CCCCn3cc(C(=O)O)c[nH+]3)CC2)[nH+]c2ccccc21,CCOCCn1c(CN2CC[NH+](CCCCn3cc(C(=O)O)cn3)CC2)[nH+]c2ccccc21,CCOCCn1c(C[NH+]2CCN(CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)[nH+]c2ccccc21,CCOCCn1c(C[NH+]2CC[NH+](CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)nc2ccccc21,CCOCCn1c(CN2CC[NH+](CCCCn3cc(C(=O)O)c[nH+]3)CC2)nc2ccccc21,CCOCCn1c(C[NH+]2CCN(CCCCn3cc(C(=O)O)c[nH+]3)CC2)nc2ccccc21,CCOCCn1c(CN2CC[NH+](CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)[nH+]c2ccccc21,CCOCCn1c(C[NH+]2CC[NH+](CCCCn3cc(C(=O)[O-])cn3)CC2)[nH+]c2ccccc21,CCOCCn1c(C[NH+]2CC[NH+](CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21	CCOCCn1c(CN2CC[NH+](CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)nc2ccccc21,CCOCCn1c(C[NH+]2CCN(CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21,CCOCCn1c(C[NH+]2CC[NH+](CCCCn3cc(C(=O)[O-])cn3)CC2)nc2ccccc21,CCOCCn1c(CN2CCN(CCCCn3cc(C(=O)O)cn3)CC2)[nH+]c2ccccc21,CCOCCn1c(CN2CCN(CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)[nH+]c2ccccc21,CCOCCn1c(C[NH+]2CCN(CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)nc2ccccc21,CCOCCn1c(CN2CC[NH+](CCCCn3cc(C(=O)[O-])cn3)CC2)[nH+]c2ccccc21,CCOCCn1c(C[NH+]2CCN(CCCCn3cc(C(=O)[O-])cn3)CC2)[nH+]c2ccccc21,CCOCCn1c(CN2CC[NH+](CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21,CCOCCn1c(CN2CCN(CCCCn3cc(C(=O)O)c[nH+]3)CC2)nc2ccccc21	mol14387	CCOCCn1c(CN2CCN(CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21
8.5	AttenGpKa training set	0	-1	CCOCCn1c(N2CCCN(CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)nc2ccccc21,CCOCCn1c([NH+]2CCCN(CCCCn3cc(C(=O)[O-])cn3)CC2)nc2ccccc21,CCOCCn1c(N2CCC[NH+](CCCCn3cc(C(=O)[O-])cn3)CC2)nc2ccccc21,CCOCCn1c(N2CCCN(CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21,CCOCCn1c(N2CCCN(CCCCn3cc(C(=O)[O-])cn3)CC2)[nH+]c2ccccc21	CCOCCn1c(N2CCCN(CCCCn3cc(C(=O)[O-])cn3)CC2)nc2ccccc21	mol14386	CCOCCn1c(N2CCCN(CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21
5.1	AttenGpKa training set	2	1	CCOCCn1c(N2CCC[NH+](CCCCn3cc(C(=O)O)cn3)CC2)[nH+]c2ccccc21,CCOCCn1c([NH+]2CCCN(CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)[nH+]c2ccccc21,CCOCCn1c([NH+]2CCC[NH+](CCCCn3cc(C(=O)[O-])cn3)CC2)[nH+]c2ccccc21,CCOCCn1c(N2CCC[NH+](CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)[nH+]c2ccccc21,CCOCCn1c([NH+]2CCCN(CCCCn3cc(C(=O)O)cn3)CC2)[nH+]c2ccccc21,CCOCCn1c(N2CCCN(CCCCn3cc(C(=O)O)c[nH+]3)CC2)[nH+]c2ccccc21,CCOCCn1c([NH+]2CCC[NH+](CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21,CCOCCn1c([NH+]2CCC[NH+](CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)nc2ccccc21,CCOCCn1c([NH+]2CCCN(CCCCn3cc(C(=O)O)c[nH+]3)CC2)nc2ccccc21,CCOCCn1c(N2CCC[NH+](CCCCn3cc(C(=O)O)c[nH+]3)CC2)nc2ccccc21	CCOCCn1c([NH+]2CCCN(CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)nc2ccccc21,CCOCCn1c([NH+]2CCCN(CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21,CCOCCn1c(N2CCC[NH+](CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)nc2ccccc21,CCOCCn1c(N2CCCN(CCCCn3cc(C(=O)O)c[nH+]3)CC2)nc2ccccc21,CCOCCn1c(N2CCCN(CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)[nH+]c2ccccc21,CCOCCn1c(N2CCCN(CCCCn3cc(C(=O)O)cn3)CC2)[nH+]c2ccccc21,CCOCCn1c(N2CCC[NH+](CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21,CCOCCn1c([NH+]2CCCN(CCCCn3cc(C(=O)[O-])cn3)CC2)[nH+]c2ccccc21,CCOCCn1c(N2CCC[NH+](CCCCn3cc(C(=O)[O-])cn3)CC2)[nH+]c2ccccc21,CCOCCn1c([NH+]2CCC[NH+](CCCCn3cc(C(=O)[O-])cn3)CC2)nc2ccccc21	mol14386	CCOCCn1c(N2CCCN(CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21
3.7	AttenGpKa training set	2	1	CCOCCn1c(N2CCC[NH+](CCCCn3cc(C(=O)O)cn3)CC2)[nH+]c2ccccc21,CCOCCn1c([NH+]2CCCN(CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)[nH+]c2ccccc21,CCOCCn1c([NH+]2CCC[NH+](CCCCn3cc(C(=O)[O-])cn3)CC2)[nH+]c2ccccc21,CCOCCn1c(N2CCC[NH+](CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)[nH+]c2ccccc21,CCOCCn1c([NH+]2CCCN(CCCCn3cc(C(=O)O)cn3)CC2)[nH+]c2ccccc21,CCOCCn1c(N2CCCN(CCCCn3cc(C(=O)O)c[nH+]3)CC2)[nH+]c2ccccc21,CCOCCn1c([NH+]2CCC[NH+](CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21,CCOCCn1c([NH+]2CCC[NH+](CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)nc2ccccc21,CCOCCn1c([NH+]2CCCN(CCCCn3cc(C(=O)O)c[nH+]3)CC2)nc2ccccc21,CCOCCn1c(N2CCC[NH+](CCCCn3cc(C(=O)O)c[nH+]3)CC2)nc2ccccc21	CCOCCn1c([NH+]2CCCN(CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)nc2ccccc21,CCOCCn1c([NH+]2CCCN(CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21,CCOCCn1c(N2CCC[NH+](CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)nc2ccccc21,CCOCCn1c(N2CCCN(CCCCn3cc(C(=O)O)c[nH+]3)CC2)nc2ccccc21,CCOCCn1c(N2CCCN(CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)[nH+]c2ccccc21,CCOCCn1c(N2CCCN(CCCCn3cc(C(=O)O)cn3)CC2)[nH+]c2ccccc21,CCOCCn1c(N2CCC[NH+](CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21,CCOCCn1c([NH+]2CCCN(CCCCn3cc(C(=O)[O-])cn3)CC2)[nH+]c2ccccc21,CCOCCn1c(N2CCC[NH+](CCCCn3cc(C(=O)[O-])cn3)CC2)[nH+]c2ccccc21,CCOCCn1c([NH+]2CCC[NH+](CCCCn3cc(C(=O)[O-])cn3)CC2)nc2ccccc21	mol14386	CCOCCn1c(N2CCCN(CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21
8.745	AttenGpKa training set	1	0	COc1ccc(CC[NH+](C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC	COc1ccc(CCN(C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC	mol86	COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
3.07	AttenGpKa training set	0	-1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc([NH3+])n1,CO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc(N)n1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc(N)[nH+]1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc(N)n1	mol517	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1
10.87	AttenGpKa training set	-2	-3	CO/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc([NH-])n1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc([NH-])n1,CO/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc(N)n1	CO/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc([NH-])n1	mol517	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1
8.14	AttenGpKa training set	-2	-3	CN(C(=O)c1ccc(NCc2cnc3[nH]c([NH-])nc(=O)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[n-]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc(NCc2cnc3[nH]c([NH-])nc(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc(NCc2cnc3[n-]c([NH-])nc(=O)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)O,CN(C(=O)c1ccc(NCc2cnc3[n-]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-]	CN(C(=O)c1ccc(NCc2cnc3[nH]c([NH-])nc(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[n-]c([NH-])nc(=O)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[n-]c([NH-])nc(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc(NCc2cnc3[n-]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-]	mol30086	CN(C(=O)c1ccc(NCc2cnc3[nH]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)O
5.05	AttenGpKa training set	-1	-2	CN(C(=O)c1ccc(NCc2cnc3[nH]c(N)[nH+]c(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc([NH2+]Cc2cnc3[nH]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH]c([NH3+])nc(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH]c(N)nc(=O)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH]c([NH-])nc(=O)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)O,CN(C(=O)c1ccc(NCc2c[nH+]c3[nH]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[n-]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)O	CN(C(=O)c1ccc(NCc2cnc3[nH]c([NH-])nc(=O)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[n-]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc(NCc2cnc3[nH]c([NH-])nc(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc(NCc2cnc3[n-]c([NH-])nc(=O)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)O,CN(C(=O)c1ccc(NCc2cnc3[n-]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-]	mol30086	CN(C(=O)c1ccc(NCc2cnc3[nH]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)O
3.5	AttenGpKa training set	0	-1	CN(C(=O)c1ccc(NCc2cnc3[nH]c(N)[nH+]c(=O)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH]c([NH3+])nc(=O)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH]c(N)[nH+]c(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc([NH2+]Cc2cnc3[nH]c(N)nc(=O)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)O,CN(C(=O)c1ccc([NH2+]Cc2cnc3[nH]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc(NCc2cnc3[nH]c(N)nc(=O)c3[nH+]2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc([NH2+]Cc2cnc3[nH]c([NH3+])nc(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2c[nH+]c3[nH]c(N)nc(=O)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2c[nH+]c3[nH]c(N)[nH+]c(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH]c([NH3+])[nH+]c(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc([NH2+]Cc2cnc3[nH]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2c[nH+]c3[nH]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc(NCc2c[nH+]c3[nH]c([NH3+])nc(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH]c(N)nc(=O)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc(NCc2cnc3[nH]c(N)[nH+]c(=O)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2c[nH+]c3[nH]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc([NH2+]Cc2c[nH+]c3[nH]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc([NH2+]Cc2cnc3[nH]c(N)[nH+]c(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH]c([NH3+])nc(=O)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH]c([NH3+])nc(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O	CN(C(=O)c1ccc(NCc2cnc3[nH]c(N)[nH+]c(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc([NH2+]Cc2cnc3[nH]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH]c([NH3+])nc(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH]c(N)nc(=O)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH]c([NH-])nc(=O)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)O,CN(C(=O)c1ccc(NCc2c[nH+]c3[nH]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[n-]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)O	mol30086	CN(C(=O)c1ccc(NCc2cnc3[nH]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)O
2.29	AttenGpKa training set	1	0	CN(C(=O)c1ccc([NH2+]Cc2cnc3[nH]c(N)[nH+]c(=O)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH]c([NH3+])[nH+]c(=O)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=[OH+])c1ccc(NCc2cnc3[nH]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)O,CN(C(=O)c1ccc(NCc2cnc3[nH]c(N)nc(=[OH+])c3n2)cc1)[C@@H](CCC(=O)O)C(=O)O,CN(C(=O)c1ccc([NH2+]Cc2cnc3[nH]c(N)[nH+]c(=O)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc([NH2+]Cc2cnc3[nH]c([NH3+])[nH+]c(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2c[nH+]c3[nH]c([NH3+])nc(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc([NH2+]Cc2c[nH+]c3[nH]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc([NH2+]Cc2cnc3[nH]c([NH3+])nc(=O)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc([NH2+]Cc2c[nH+]c3[nH]c(N)[nH+]c(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc([NH2+]Cc2cnc3[nH]c(N)nc(=O)c3[nH+]2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH]c(N)nc(=O)c3[nH+]2)cc1)[C@@H](CCC(=O)O)C(=O)O,CN(C(=O)c1ccc(NCc2cnc3[nH]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(O)=[OH+])C(=O)O,CN(C(=O)c1ccc([NH2+]Cc2cnc3[nH]c(N)[nH+]c(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc(NCc2c[nH+]c3[nH]c([NH3+])nc(=O)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc([NH2+]Cc2cnc3[nH]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)O,CN(C(=O)c1ccc(NCc2cnc3[nH]c(N)[nH+]c(=O)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc(NCc2cnc3[nH]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)O)C(O)=[OH+],CN(C(=O)c1ccc(NCc2c[nH+]c3[nH]c(N)[nH+]c(=O)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH]c([NH3+])[nH+]c(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc(NCc2c[nH+]c3[nH]c([NH3+])[nH+]c(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH]c([NH3+])nc(=O)c3[nH+]2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH]c(N)[nH+]c(=O)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)O,CN(C(=O)c1ccc([NH2+]Cc2c[nH+]c3[nH]c(N)nc(=O)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc([NH2+]Cc2cnc3[nH]c(N)nc(=O)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc(NCc2c[nH+]c3[nH]c(N)nc(=O)c3[nH+]2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2c[nH+]c3[nH]c(N)nc(=O)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc(NCc2c[nH+]c3[nH]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)O,CN(C(=O)c1ccc([NH2+]Cc2c[nH+]c3[nH]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2c[nH+]c3[nH]c(N)[nH+]c(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc([NH2+]Cc2c[nH+]c3[nH]c([NH3+])nc(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH]c([NH3+])nc(=O)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)O	CN(C(=O)c1ccc(NCc2cnc3[nH]c(N)[nH+]c(=O)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH]c([NH3+])nc(=O)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH]c(N)[nH+]c(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc([NH2+]Cc2cnc3[nH]c(N)nc(=O)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)O,CN(C(=O)c1ccc([NH2+]Cc2cnc3[nH]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc(NCc2cnc3[nH]c(N)nc(=O)c3[nH+]2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc([NH2+]Cc2cnc3[nH]c([NH3+])nc(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2c[nH+]c3[nH]c(N)nc(=O)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2c[nH+]c3[nH]c(N)[nH+]c(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH]c([NH3+])[nH+]c(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc([NH2+]Cc2cnc3[nH]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2c[nH+]c3[nH]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc(NCc2c[nH+]c3[nH]c([NH3+])nc(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH]c(N)nc(=O)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc(NCc2cnc3[nH]c(N)[nH+]c(=O)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2c[nH+]c3[nH]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc([NH2+]Cc2c[nH+]c3[nH]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc([NH2+]Cc2cnc3[nH]c(N)[nH+]c(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH]c([NH3+])nc(=O)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH]c([NH3+])nc(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O	mol30086	CN(C(=O)c1ccc(NCc2cnc3[nH]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)O
11.32	AttenGpKa training set	1	0	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](CC(F)F)[C@H]3[C@@H]3CCC[NH+]32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](CC(F)F)[C@H]3[C@@H]3CCCN32)cc1	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](CC(F)F)[C@H]3[C@@H]3CCCN32)cc1	mol333	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](CC(F)F)[C@H]3[C@@H]3CCCN32)cc1
6.0	AttenGpKa training set	2	1	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](CC(F)F)[C@H]3[C@@H]3CCC[NH+]32)cc1	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](CC(F)F)[C@H]3[C@@H]3CCC[NH+]32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](CC(F)F)[C@H]3[C@@H]3CCCN32)cc1	mol333	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](CC(F)F)[C@H]3[C@@H]3CCCN32)cc1
2.8	AttenGpKa training set	2	1	CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=[OH+])C(=[OH+])[C@@]3(O)C(O)=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=[OH+])C(=O)[C@@]3(O)C(O)=C1C2=[OH+],CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3([OH2+])C(O)=C1C2=[OH+],CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=[OH+])[C@@]3(O)C(O)=C1C2=[OH+],CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C(O)=C(C(N)=[OH+])C(=O)[C@@]3(O)C(O)=C1C2=O,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=[OH+])c4c(O)ccc([NH+](C)C)c4C[C@H]3C[C@@H]12,C[NH+](C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([OH2+])C(O)=C3C(=O)c4c(O)ccc([NH+](C)C)c4C[C@H]3C[C@@H]12,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=[OH+],CN(C)[C@@H]1C(O)=C(C(N)=O)C(=[OH+])[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc([NH+](C)C)c4C[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=[OH+])C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc([NH+](C)C)c4C[C@H]3C[C@@H]12,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=[OH+])C(=O)[C@@]3([OH2+])C(O)=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C(O)=C(C(N)=O)C(=O)[C@@]3([OH2+])C(O)=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C(O)=C(C(N)=O)C(=[OH+])[C@@]3(O)C(O)=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=[OH+])[C@@]3([OH2+])C(O)=C1C2=O	C[NH+](C)c1ccc([O-])c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=[OH+])[C@@]3(O)C(O)=C1C2=O,C[NH+](C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C([O-])=C1C2=O,C[NH+](C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3([OH2+])C(O)=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=[OH+],CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=[OH+])C(=O)[C@@]3(O)C(O)=C1C2=O,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc([NH+](C)C)c4C[C@H]3C[C@@H]12	mol30087	CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
5.0	AttenGpKa training set	1	0	C[NH+](C)c1ccc([O-])c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=[OH+])[C@@]3(O)C(O)=C1C2=O,C[NH+](C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C([O-])=C1C2=O,C[NH+](C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3([OH2+])C(O)=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=[OH+],CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=[OH+])C(=O)[C@@]3(O)C(O)=C1C2=O,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc([NH+](C)C)c4C[C@H]3C[C@@H]12	C[NH+](C)c1ccc([O-])c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C([O-])=C1C2=O,C[NH+](C)c1ccc([O-])c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O,C[NH+](C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C([O-])=C1C2=O,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc([NH+](C)C)c4C[C@H]3C[C@@H]12,CN(C)c1ccc([O-])c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc([NH+](C)C)c4C[C@H]3C[C@@H]12,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C([O-])=C1C2=O,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc([NH+](C)C)c4C[C@H]3C[C@@H]12	mol30087	CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
9.5	AttenGpKa training set	-2	-3	CN(C)c1ccc([O-])c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C([O-])=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C-](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3([O-])C(O)=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C([NH-])=O)C(=O)[C@@]3(O)C([O-])=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C-](N(C)C)C(O)=C(C([NH-])=O)C(=O)[C@@]3(O)C(O)=C1C2=O,CN(C)c1ccc([O-])c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc([NH+](C)C)c4C[C@H]3C[C@@H]12,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3([O-])C([O-])=C1C2=O,CN(C)c1ccc([O-])c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3([O-])C(O)=C1C2=O,CN(C)c1ccc([O-])c2c1C[C@H]1C[C@H]3[C-](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C([O-])=C1C2=O,CN(C)c1ccc([O-])c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C([O-])=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C([NH-])=O)C(=O)[C@@]3(O)C(O)=C1C2=O,CN(C)c1ccc([O-])c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C([NH-])=O)C(=O)[C@@]3(O)C(O)=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C-](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3([O-])C(O)=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C([NH-])=O)C(=O)[C@@]3([O-])C(O)=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C-](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C([O-])=C1C2=O	CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C-](N(C)C)C([O-])=C(C([NH-])=O)C(=O)[C@@]3(O)C(O)=C1C2=O,CN(C)c1ccc([O-])c2c1C[C@H]1C[C@H]3[C-](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3([O-])C(O)=C1C2=O,CN(C)c1ccc([O-])c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3([O-])C([O-])=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C-](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3([O-])C([O-])=C1C2=O,CN(C)c1ccc([O-])c2c1C[C@H]1C[C@H]3[C-](N(C)C)C(O)=C(C([NH-])=O)C(=O)[C@@]3(O)C(O)=C1C2=O,CN(C)c1ccc([O-])c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C([NH-])=O)C(=O)[C@@]3(O)C([O-])=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C-](N(C)C)C(O)=C(C([NH-])=O)C(=O)[C@@]3(O)C([O-])=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3([O-])C([O-])=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C-](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3([O-])C(O)=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C-](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C([O-])=C1C2=O,CN(C)c1ccc([O-])c2c1C[C@H]1C[C@H]3[C-](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O,CN(C)c1ccc([O-])c2c1C[C@H]1C[C@H]3[C-](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C([O-])=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C([NH-])=O)C(=O)[C@@]3(O)C([O-])=C1C2=O,CN(C)c1ccc([O-])c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C([O-])=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C([NH-])=O)C(=O)[C@@]3([O-])C([O-])=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C-](N(C)C)C(O)=C(C([NH-])=O)C(=O)[C@@]3([O-])C(O)=C1C2=O,CN(C)c1ccc([O-])c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3([O-])C(O)=C1C2=O,CN(C)c1ccc([O-])c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C([NH-])=O)C(=O)[C@@]3([O-])C(O)=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C([NH-])=O)C(=O)[C@@]3([O-])C(O)=C1C2=O,CN(C)c1ccc([O-])c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C([NH-])=O)C(=O)[C@@]3(O)C(O)=C1C2=O	mol30087	CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
7.8	AttenGpKa training set	-1	-2	CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C([NH-])=O)C(=O)[C@@]3(O)C(O)=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc([NH+](C)C)c4C[C@H]3C[C@@H]12,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3([O-])C(O)=C1C2=O,CN(C)c1ccc([O-])c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C([O-])=C1C2=O,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc([NH+](C)C)c4C[C@H]3C[C@@H]12,C[NH+](C)c1ccc([O-])c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C([O-])=C1C2=O,CN(C)c1ccc([O-])c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O,CN(C)c1ccc([O-])c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C([O-])=C1C2=O,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc([NH+](C)C)c4C[C@H]3C[C@@H]12,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C([O-])=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C-](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O	CN(C)c1ccc([O-])c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C([O-])=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C-](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3([O-])C(O)=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C([NH-])=O)C(=O)[C@@]3(O)C([O-])=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C-](N(C)C)C(O)=C(C([NH-])=O)C(=O)[C@@]3(O)C(O)=C1C2=O,CN(C)c1ccc([O-])c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc([NH+](C)C)c4C[C@H]3C[C@@H]12,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3([O-])C([O-])=C1C2=O,CN(C)c1ccc([O-])c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3([O-])C(O)=C1C2=O,CN(C)c1ccc([O-])c2c1C[C@H]1C[C@H]3[C-](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C([O-])=C1C2=O,CN(C)c1ccc([O-])c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C([O-])=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C([NH-])=O)C(=O)[C@@]3(O)C(O)=C1C2=O,CN(C)c1ccc([O-])c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C([NH-])=O)C(=O)[C@@]3(O)C(O)=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C-](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3([O-])C(O)=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C([NH-])=O)C(=O)[C@@]3([O-])C(O)=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C-](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C([O-])=C1C2=O	mol30087	CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
3.4	AttenGpKa training set	1	0	N#Cc1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@H](F)CN32)cc1,N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3C[C@H](F)CN32)cc1,[NH+]#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@H](F)CN32)cc1,N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@H](F)C[NH+]32)cc1	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@H](F)CN32)cc1	mol30088	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@H](F)CN32)cc1
4.85	AttenGpKa training set	2	1	COc1ccc(CC[NH+]2CCC([NH2+]c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,COc1ccc(CCN2CCC([NH2+]c3[nH+]c4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,COc1ccc(CC[NH+]2CCC(Nc3[nH+]c4ccccc4n3Cc3ccc(F)cc3)CC2)cc1	COc1ccc(CCN2CCC([NH2+]c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,COc1ccc(CC[NH+]2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,COc1ccc(CCN2CCC(Nc3[nH+]c4ccccc4n3Cc3ccc(F)cc3)CC2)cc1	mol585	COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
8.69	AttenGpKa training set	1	0	COc1ccc(CCN2CCC([NH2+]c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,COc1ccc(CC[NH+]2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,COc1ccc(CCN2CCC(Nc3[nH+]c4ccccc4n3Cc3ccc(F)cc3)CC2)cc1	COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1	mol585	COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
7.35	AttenGpKa training set	-2	-3	O=S(=O)([O-])c1cc(/N=N/c2ccc3cc(S(=O)(=O)O)ccc3c2)c([O-])c2ncccc12,O=S(=O)([O-])c1ccc2cc(/[NH+]=N/c3cc(S(=O)(=O)[O-])c4cccnc4c3[O-])ccc2c1,O=S(=O)([O-])c1ccc2cc(/N=[NH+]/c3cc(S(=O)(=O)[O-])c4cccnc4c3[O-])ccc2c1,O=S(=O)([O-])c1ccc2cc(/N=N/c3cc(S(=O)(=O)O)c4cccnc4c3[O-])ccc2c1,O=S(=O)([O-])c1ccc2cc(/N=N/c3cc(S(=O)(=O)[O-])c4ccc[nH+]c4c3[O-])ccc2c1,O=S(=O)([O-])c1ccc2cc(/N=N/c3cc(S(=O)(=O)[O-])c4cccnc4c3O)ccc2c1	O=S(=O)([O-])c1ccc2cc(/N=N/c3cc(S(=O)(=O)[O-])c4cccnc4c3[O-])ccc2c1	mol30089	O=S(=O)(O)c1ccc2cc(/N=N/c3cc(S(=O)(=O)O)c4cccnc4c3O)ccc2c1
3.06	AttenGpKa training set	0	-1	O=S(=O)([O-])c1cc(/[NH+]=N/c2ccc3cc(S(=O)(=O)O)ccc3c2)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1ccc2cc(/N=[NH+]/c3cc(S(=O)(=O)O)c4cccnc4c3O)ccc2c1,O=S(=O)(O)c1ccc2cc(/N=N/c3cc(S(=O)(=O)O)c4ccc[nH+]c4c3[O-])ccc2c1,O=S(=O)([O-])c1cc(/N=[NH+]/c2ccc3cc(S(=O)(=O)O)ccc3c2)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1cc(/[NH+]=N/c2ccc3cc(S(=O)(=O)O)ccc3c2)c(O)c2ncccc12,O=S(=O)([O-])c1ccc2cc(/N=N/c3cc(S(=O)(=O)O)c4ccc[nH+]c4c3O)ccc2c1,O=S(=O)([O-])c1ccc2cc(/[NH+]=[NH+]/c3cc(S(=O)(=O)O)c4cccnc4c3[O-])ccc2c1,O=S(=O)([O-])c1ccc2cc(/[NH+]=N/c3cc(S(=O)(=O)[O-])c4ccc[nH+]c4c3O)ccc2c1,O=S(=O)([O-])c1ccc2cc(/[NH+]=[NH+]/c3cc(S(=O)(=O)[O-])c4cccnc4c3O)ccc2c1,O=S(=O)([O-])c1ccc2cc(/N=[NH+]/c3cc(S(=O)(=O)O)c4ccc[nH+]c4c3[O-])ccc2c1,O=S(=O)([O-])c1ccc2cc(/N=[NH+]/c3cc(S(=O)(=O)[O-])c4ccc[nH+]c4c3O)ccc2c1,O=S(=O)(O)c1ccc2cc(/[NH+]=N/c3cc(S(=O)(=O)O)c4cccnc4c3[O-])ccc2c1,O=S(=O)([O-])c1cc(/N=[NH+]/c2ccc3cc(S(=O)(=O)O)ccc3c2)c(O)c2ncccc12,O=S(=O)([O-])c1ccc2cc(/[NH+]=N/c3cc(S(=O)(=O)O)c4ccc[nH+]c4c3[O-])ccc2c1,O=S(=O)(O)c1ccc2cc(/N=[NH+]/c3cc(S(=O)(=O)O)c4cccnc4c3[O-])ccc2c1,O=S(=O)([O-])c1ccc2cc(/[NH+]=N/c3cc(S(=O)(=O)O)c4cccnc4c3O)ccc2c1,O=S(=O)([O-])c1cc(/[NH+]=[NH+]/c2ccc3cc(S(=O)(=O)O)ccc3c2)c([O-])c2ncccc12,O=S(=O)([O-])c1cc(/N=N/c2ccc3cc(S(=O)(=O)O)ccc3c2)c(O)c2[nH+]cccc12,O=S(=O)([O-])c1ccc2cc(/[NH+]=[NH+]/c3cc(S(=O)(=O)[O-])c4ccc[nH+]c4c3[O-])ccc2c1,O=S(=O)(O)c1ccc2cc(/N=N/c3cc(S(=O)(=O)O)c4cccnc4c3O)ccc2c1	O=S(=O)([O-])c1cc(/[NH+]=N/c2ccc3cc(S(=O)(=O)O)ccc3c2)c([O-])c2ncccc12,O=S(=O)([O-])c1ccc2cc(/N=N/c3cc(S(=O)(=O)[O-])c4ccc[nH+]c4c3O)ccc2c1,O=S(=O)([O-])c1cc(/N=N/c2ccc3cc(S(=O)(=O)O)ccc3c2)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1ccc2cc(/N=[NH+]/c3cc(S(=O)(=O)[O-])c4cccnc4c3O)ccc2c1,O=S(=O)([O-])c1cc(/N=N/c2ccc3cc(S(=O)(=O)O)ccc3c2)c(O)c2ncccc12,O=S(=O)([O-])c1ccc2cc(/[NH+]=N/c3cc(S(=O)(=O)[O-])c4cccnc4c3O)ccc2c1,O=S(=O)([O-])c1ccc2cc(/N=N/c3cc(S(=O)(=O)O)c4cccnc4c3O)ccc2c1,O=S(=O)([O-])c1ccc2cc(/[NH+]=[NH+]/c3cc(S(=O)(=O)[O-])c4cccnc4c3[O-])ccc2c1,O=S(=O)([O-])c1ccc2cc(/N=[NH+]/c3cc(S(=O)(=O)[O-])c4ccc[nH+]c4c3[O-])ccc2c1,O=S(=O)([O-])c1ccc2cc(/[NH+]=N/c3cc(S(=O)(=O)[O-])c4ccc[nH+]c4c3[O-])ccc2c1,O=S(=O)(O)c1ccc2cc(/N=N/c3cc(S(=O)(=O)O)c4cccnc4c3[O-])ccc2c1,O=S(=O)([O-])c1cc(/N=[NH+]/c2ccc3cc(S(=O)(=O)O)ccc3c2)c([O-])c2ncccc12,O=S(=O)([O-])c1ccc2cc(/N=N/c3cc(S(=O)(=O)O)c4ccc[nH+]c4c3[O-])ccc2c1,O=S(=O)([O-])c1ccc2cc(/N=[NH+]/c3cc(S(=O)(=O)O)c4cccnc4c3[O-])ccc2c1,O=S(=O)([O-])c1ccc2cc(/[NH+]=N/c3cc(S(=O)(=O)O)c4cccnc4c3[O-])ccc2c1	mol30089	O=S(=O)(O)c1ccc2cc(/N=N/c3cc(S(=O)(=O)O)c4cccnc4c3O)ccc2c1
0.3	AttenGpKa training set	1	0	O=S(=O)([O-])c1cc(/N=[NH+]/c2ccc3cc(S(=O)(=O)O)ccc3c2)c(O)c2[nH+]cccc12,O=S(=O)([O-])c1ccc2cc(/[NH+]=N/c3cc(S(=O)(=O)O)c4ccc[nH+]c4c3O)ccc2c1,O=S(=O)([O-])c1ccc2cc(/[NH+]=[NH+]/c3cc(S(=O)(=O)O)c4cccnc4c3O)ccc2c1,O=S(=O)(O)c1ccc2cc(/N=[NH+]/c3cc(S(=O)(=O)O)c4ccc[nH+]c4c3[O-])ccc2c1,O=S(=O)([O-])c1cc(/[NH+]=[NH+]/c2ccc3cc(S(=O)(=O)O)ccc3c2)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1cc(/[NH+]=[NH+]/c2ccc3cc(S(=O)(=O)O)ccc3c2)c(O)c2ncccc12,O=S(=O)(O)c1ccc2cc(/[NH+]=[NH+]/c3cc(S(=O)(=O)O)c4cccnc4c3[O-])ccc2c1,O=S(=O)(O)c1ccc2cc(/[NH+]=N/c3cc(S(=O)(=O)O)c4cccnc4c3O)ccc2c1,O=S(=O)(O)c1ccc2cc(/[NH+]=N/c3cc(S(=O)(=O)O)c4ccc[nH+]c4c3[O-])ccc2c1,O=S(=O)([O-])c1ccc2cc(/[NH+]=[NH+]/c3cc(S(=O)(=O)O)c4ccc[nH+]c4c3[O-])ccc2c1,O=S(=O)([O-])c1ccc2cc(/[NH+]=[NH+]/c3cc(S(=O)(=O)[O-])c4ccc[nH+]c4c3O)ccc2c1,O=S(=O)([O-])c1ccc2cc(/N=[NH+]/c3cc(S(=O)(=O)O)c4ccc[nH+]c4c3O)ccc2c1,O=S(=O)(O)c1ccc2cc(/N=N/c3cc(S(=O)(=O)O)c4ccc[nH+]c4c3O)ccc2c1,O=S(=O)([O-])c1cc(/[NH+]=N/c2ccc3cc(S(=O)(=O)O)ccc3c2)c(O)c2[nH+]cccc12,O=S(=O)(O)c1ccc2cc(/N=[NH+]/c3cc(S(=O)(=O)O)c4cccnc4c3O)ccc2c1	O=S(=O)([O-])c1cc(/[NH+]=N/c2ccc3cc(S(=O)(=O)O)ccc3c2)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1ccc2cc(/N=[NH+]/c3cc(S(=O)(=O)O)c4cccnc4c3O)ccc2c1,O=S(=O)(O)c1ccc2cc(/N=N/c3cc(S(=O)(=O)O)c4ccc[nH+]c4c3[O-])ccc2c1,O=S(=O)([O-])c1cc(/N=[NH+]/c2ccc3cc(S(=O)(=O)O)ccc3c2)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1cc(/[NH+]=N/c2ccc3cc(S(=O)(=O)O)ccc3c2)c(O)c2ncccc12,O=S(=O)([O-])c1ccc2cc(/N=N/c3cc(S(=O)(=O)O)c4ccc[nH+]c4c3O)ccc2c1,O=S(=O)([O-])c1ccc2cc(/[NH+]=[NH+]/c3cc(S(=O)(=O)O)c4cccnc4c3[O-])ccc2c1,O=S(=O)([O-])c1ccc2cc(/[NH+]=N/c3cc(S(=O)(=O)[O-])c4ccc[nH+]c4c3O)ccc2c1,O=S(=O)([O-])c1ccc2cc(/[NH+]=[NH+]/c3cc(S(=O)(=O)[O-])c4cccnc4c3O)ccc2c1,O=S(=O)([O-])c1ccc2cc(/N=[NH+]/c3cc(S(=O)(=O)O)c4ccc[nH+]c4c3[O-])ccc2c1,O=S(=O)([O-])c1ccc2cc(/N=[NH+]/c3cc(S(=O)(=O)[O-])c4ccc[nH+]c4c3O)ccc2c1,O=S(=O)(O)c1ccc2cc(/[NH+]=N/c3cc(S(=O)(=O)O)c4cccnc4c3[O-])ccc2c1,O=S(=O)([O-])c1cc(/N=[NH+]/c2ccc3cc(S(=O)(=O)O)ccc3c2)c(O)c2ncccc12,O=S(=O)([O-])c1ccc2cc(/[NH+]=N/c3cc(S(=O)(=O)O)c4ccc[nH+]c4c3[O-])ccc2c1,O=S(=O)(O)c1ccc2cc(/N=[NH+]/c3cc(S(=O)(=O)O)c4cccnc4c3[O-])ccc2c1,O=S(=O)([O-])c1ccc2cc(/[NH+]=N/c3cc(S(=O)(=O)O)c4cccnc4c3O)ccc2c1,O=S(=O)([O-])c1cc(/[NH+]=[NH+]/c2ccc3cc(S(=O)(=O)O)ccc3c2)c([O-])c2ncccc12,O=S(=O)([O-])c1cc(/N=N/c2ccc3cc(S(=O)(=O)O)ccc3c2)c(O)c2[nH+]cccc12,O=S(=O)([O-])c1ccc2cc(/[NH+]=[NH+]/c3cc(S(=O)(=O)[O-])c4ccc[nH+]c4c3[O-])ccc2c1,O=S(=O)(O)c1ccc2cc(/N=N/c3cc(S(=O)(=O)O)c4cccnc4c3O)ccc2c1	mol30089	O=S(=O)(O)c1ccc2cc(/N=N/c3cc(S(=O)(=O)O)c4cccnc4c3O)ccc2c1
-0.96	AttenGpKa training set	2	1	O=S(=O)(O)c1ccc2cc(/N=[NH+]/c3cc(S(=O)(=O)O)c4ccc[nH+]c4c3O)ccc2c1,O=S(=O)(O)c1ccc2cc(/[NH+]=[NH+]/c3cc(S(=O)(=O)O)c4ccc[nH+]c4c3[O-])ccc2c1,O=S(=O)(O)c1ccc2cc(/[NH+]=N/c3cc(S(=O)(=O)O)c4ccc[nH+]c4c3O)ccc2c1,O=S(=O)([O-])c1cc(/[NH+]=[NH+]/c2ccc3cc(S(=O)(=O)O)ccc3c2)c(O)c2[nH+]cccc12,O=S(=O)([O-])c1ccc2cc(/[NH+]=[NH+]/c3cc(S(=O)(=O)O)c4ccc[nH+]c4c3O)ccc2c1,O=S(=O)(O)c1ccc2cc(/[NH+]=[NH+]/c3cc(S(=O)(=O)O)c4cccnc4c3O)ccc2c1	O=S(=O)([O-])c1cc(/N=[NH+]/c2ccc3cc(S(=O)(=O)O)ccc3c2)c(O)c2[nH+]cccc12,O=S(=O)([O-])c1ccc2cc(/[NH+]=N/c3cc(S(=O)(=O)O)c4ccc[nH+]c4c3O)ccc2c1,O=S(=O)([O-])c1ccc2cc(/[NH+]=[NH+]/c3cc(S(=O)(=O)O)c4cccnc4c3O)ccc2c1,O=S(=O)(O)c1ccc2cc(/N=[NH+]/c3cc(S(=O)(=O)O)c4ccc[nH+]c4c3[O-])ccc2c1,O=S(=O)([O-])c1cc(/[NH+]=[NH+]/c2ccc3cc(S(=O)(=O)O)ccc3c2)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1cc(/[NH+]=[NH+]/c2ccc3cc(S(=O)(=O)O)ccc3c2)c(O)c2ncccc12,O=S(=O)(O)c1ccc2cc(/[NH+]=[NH+]/c3cc(S(=O)(=O)O)c4cccnc4c3[O-])ccc2c1,O=S(=O)(O)c1ccc2cc(/[NH+]=N/c3cc(S(=O)(=O)O)c4cccnc4c3O)ccc2c1,O=S(=O)(O)c1ccc2cc(/[NH+]=N/c3cc(S(=O)(=O)O)c4ccc[nH+]c4c3[O-])ccc2c1,O=S(=O)([O-])c1ccc2cc(/[NH+]=[NH+]/c3cc(S(=O)(=O)O)c4ccc[nH+]c4c3[O-])ccc2c1,O=S(=O)([O-])c1ccc2cc(/[NH+]=[NH+]/c3cc(S(=O)(=O)[O-])c4ccc[nH+]c4c3O)ccc2c1,O=S(=O)([O-])c1ccc2cc(/N=[NH+]/c3cc(S(=O)(=O)O)c4ccc[nH+]c4c3O)ccc2c1,O=S(=O)(O)c1ccc2cc(/N=N/c3cc(S(=O)(=O)O)c4ccc[nH+]c4c3O)ccc2c1,O=S(=O)([O-])c1cc(/[NH+]=N/c2ccc3cc(S(=O)(=O)O)ccc3c2)c(O)c2[nH+]cccc12,O=S(=O)(O)c1ccc2cc(/N=[NH+]/c3cc(S(=O)(=O)O)c4cccnc4c3O)ccc2c1	mol30089	O=S(=O)(O)c1ccc2cc(/N=N/c3cc(S(=O)(=O)O)c4cccnc4c3O)ccc2c1
6.98	AttenGpKa training set	-2	-3	O=S(=O)([O-])c1ccc(/[NH+]=N/c2cc(S(=O)(=O)[O-])c3cccnc3c2[O-])c2ccccc12,O=S(=O)([O-])c1cc(/N=N/c2ccc(S(=O)(=O)O)c3ccccc23)c([O-])c2ncccc12,O=S(=O)([O-])c1ccc(/N=N/c2cc(S(=O)(=O)O)c3cccnc3c2[O-])c2ccccc12,O=S(=O)([O-])c1ccc(/N=[NH+]/c2cc(S(=O)(=O)[O-])c3cccnc3c2[O-])c2ccccc12,O=S(=O)([O-])c1ccc(/N=N/c2cc(S(=O)(=O)[O-])c3cccnc3c2O)c2ccccc12,O=S(=O)([O-])c1ccc(/N=N/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2[O-])c2ccccc12	O=S(=O)([O-])c1ccc(/N=N/c2cc(S(=O)(=O)[O-])c3cccnc3c2[O-])c2ccccc12	mol30090	O=S(=O)(O)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)c2ccccc12
2.94	AttenGpKa training set	0	-1	O=S(=O)(O)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])c2ccccc12,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2[O-])c2ccccc12,O=S(=O)([O-])c1ccc(/[NH+]=N/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2O)c2ccccc12,O=S(=O)([O-])c1ccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)c2ccccc12,O=S(=O)([O-])c1cc(/[NH+]=[NH+]/c2ccc(S(=O)(=O)O)c3ccccc23)c([O-])c2ncccc12,O=S(=O)(O)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)c2ccccc12,O=S(=O)([O-])c1cc(/N=[NH+]/c2ccc(S(=O)(=O)O)c3ccccc23)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)[O-])c3cccnc3c2O)c2ccccc12,O=S(=O)([O-])c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2O)c2ccccc12,O=S(=O)([O-])c1ccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])c2ccccc12,O=S(=O)([O-])c1cc(/N=[NH+]/c2ccc(S(=O)(=O)O)c3ccccc23)c(O)c2ncccc12,O=S(=O)([O-])c1cc(/[NH+]=N/c2ccc(S(=O)(=O)O)c3ccccc23)c(O)c2ncccc12,O=S(=O)([O-])c1ccc(/N=[NH+]/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2O)c2ccccc12,O=S(=O)([O-])c1ccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])c2ccccc12,O=S(=O)(O)c1ccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2[O-])c2ccccc12,O=S(=O)([O-])c1ccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2O)c2ccccc12,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2[O-])c2ccccc12,O=S(=O)([O-])c1cc(/N=N/c2ccc(S(=O)(=O)O)c3ccccc23)c(O)c2[nH+]cccc12,O=S(=O)([O-])c1cc(/[NH+]=N/c2ccc(S(=O)(=O)O)c3ccccc23)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1ccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3cccnc3c2[O-])c2ccccc12	O=S(=O)([O-])c1ccc(/N=[NH+]/c2cc(S(=O)(=O)[O-])c3cccnc3c2O)c2ccccc12,O=S(=O)([O-])c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])c2ccccc12,O=S(=O)([O-])c1ccc(/N=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)c2ccccc12,O=S(=O)([O-])c1ccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3cccnc3c2[O-])c2ccccc12,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)[O-])c3cccnc3c2[O-])c2ccccc12,O=S(=O)([O-])c1cc(/N=[NH+]/c2ccc(S(=O)(=O)O)c3ccccc23)c([O-])c2ncccc12,O=S(=O)([O-])c1cc(/N=N/c2ccc(S(=O)(=O)O)c3ccccc23)c(O)c2ncccc12,O=S(=O)([O-])c1cc(/N=N/c2ccc(S(=O)(=O)O)c3ccccc23)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1ccc(/N=N/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2O)c2ccccc12,O=S(=O)([O-])c1cc(/[NH+]=N/c2ccc(S(=O)(=O)O)c3ccccc23)c([O-])c2ncccc12,O=S(=O)([O-])c1ccc(/[NH+]=N/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2[O-])c2ccccc12,O=S(=O)([O-])c1ccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2[O-])c2ccccc12,O=S(=O)([O-])c1ccc(/N=[NH+]/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2[O-])c2ccccc12,O=S(=O)(O)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3cccnc3c2[O-])c2ccccc12,O=S(=O)([O-])c1ccc(/[NH+]=N/c2cc(S(=O)(=O)[O-])c3cccnc3c2O)c2ccccc12	mol30090	O=S(=O)(O)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)c2ccccc12
0.08	AttenGpKa training set	1	0	O=S(=O)(O)c1ccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)c2ccccc12,O=S(=O)(O)c1ccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])c2ccccc12,O=S(=O)(O)c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2[O-])c2ccccc12,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2O)c2ccccc12,O=S(=O)([O-])c1cc(/[NH+]=[NH+]/c2ccc(S(=O)(=O)O)c3ccccc23)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1cc(/N=[NH+]/c2ccc(S(=O)(=O)O)c3ccccc23)c(O)c2[nH+]cccc12,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2O)c2ccccc12,O=S(=O)([O-])c1cc(/[NH+]=[NH+]/c2ccc(S(=O)(=O)O)c3ccccc23)c(O)c2ncccc12,O=S(=O)(O)c1ccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])c2ccccc12,O=S(=O)(O)c1ccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2O)c2ccccc12,O=S(=O)([O-])c1ccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2O)c2ccccc12,O=S(=O)([O-])c1cc(/[NH+]=N/c2ccc(S(=O)(=O)O)c3ccccc23)c(O)c2[nH+]cccc12,O=S(=O)([O-])c1ccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2O)c2ccccc12,O=S(=O)(O)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2O)c2ccccc12,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])c2ccccc12	O=S(=O)(O)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])c2ccccc12,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2[O-])c2ccccc12,O=S(=O)([O-])c1ccc(/[NH+]=N/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2O)c2ccccc12,O=S(=O)([O-])c1ccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)c2ccccc12,O=S(=O)([O-])c1cc(/[NH+]=[NH+]/c2ccc(S(=O)(=O)O)c3ccccc23)c([O-])c2ncccc12,O=S(=O)(O)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)c2ccccc12,O=S(=O)([O-])c1cc(/N=[NH+]/c2ccc(S(=O)(=O)O)c3ccccc23)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)[O-])c3cccnc3c2O)c2ccccc12,O=S(=O)([O-])c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2O)c2ccccc12,O=S(=O)([O-])c1ccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])c2ccccc12,O=S(=O)([O-])c1cc(/N=[NH+]/c2ccc(S(=O)(=O)O)c3ccccc23)c(O)c2ncccc12,O=S(=O)([O-])c1cc(/[NH+]=N/c2ccc(S(=O)(=O)O)c3ccccc23)c(O)c2ncccc12,O=S(=O)([O-])c1ccc(/N=[NH+]/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2O)c2ccccc12,O=S(=O)([O-])c1ccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])c2ccccc12,O=S(=O)(O)c1ccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2[O-])c2ccccc12,O=S(=O)([O-])c1ccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2O)c2ccccc12,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2[O-])c2ccccc12,O=S(=O)([O-])c1cc(/N=N/c2ccc(S(=O)(=O)O)c3ccccc23)c(O)c2[nH+]cccc12,O=S(=O)([O-])c1cc(/[NH+]=N/c2ccc(S(=O)(=O)O)c3ccccc23)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1ccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3cccnc3c2[O-])c2ccccc12	mol30090	O=S(=O)(O)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)c2ccccc12
-1.37	AttenGpKa training set	2	1	O=S(=O)(O)c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])c2ccccc12,O=S(=O)(O)c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2O)c2ccccc12,O=S(=O)([O-])c1cc(/[NH+]=[NH+]/c2ccc(S(=O)(=O)O)c3ccccc23)c(O)c2[nH+]cccc12,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2O)c2ccccc12,O=S(=O)(O)c1ccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2O)c2ccccc12,O=S(=O)(O)c1ccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2O)c2ccccc12	O=S(=O)(O)c1ccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)c2ccccc12,O=S(=O)(O)c1ccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])c2ccccc12,O=S(=O)(O)c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2[O-])c2ccccc12,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2O)c2ccccc12,O=S(=O)([O-])c1cc(/[NH+]=[NH+]/c2ccc(S(=O)(=O)O)c3ccccc23)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1cc(/N=[NH+]/c2ccc(S(=O)(=O)O)c3ccccc23)c(O)c2[nH+]cccc12,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2O)c2ccccc12,O=S(=O)([O-])c1cc(/[NH+]=[NH+]/c2ccc(S(=O)(=O)O)c3ccccc23)c(O)c2ncccc12,O=S(=O)(O)c1ccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])c2ccccc12,O=S(=O)(O)c1ccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2O)c2ccccc12,O=S(=O)([O-])c1ccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2O)c2ccccc12,O=S(=O)([O-])c1cc(/[NH+]=N/c2ccc(S(=O)(=O)O)c3ccccc23)c(O)c2[nH+]cccc12,O=S(=O)([O-])c1ccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2O)c2ccccc12,O=S(=O)(O)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2O)c2ccccc12,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])c2ccccc12	mol30090	O=S(=O)(O)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)c2ccccc12
5.5	AttenGpKa training set	1	0	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@](O)(C(F)(F)F)[C@H]3[C@@H]3CCC[NH+]32)cc1,N#Cc1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)[C@](O)(C(F)(F)F)[C@H]3[C@@H]3CCCN32)cc1,[NH+]#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@](O)(C(F)(F)F)[C@H]3[C@@H]3CCCN32)cc1	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@](O)(C(F)(F)F)[C@H]3[C@@H]3CCCN32)cc1	mol30091	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@](O)(C(F)(F)F)[C@H]3[C@@H]3CCCN32)cc1
9.0	AttenGpKa training set	0	-1	COc1ccc(Cl)c([NH2+]c2ncnc3cc(OCN4CCN(C)CC4)c(OC)c([O-])c23)c1,COc1ccc(Cl)c(Nc2ncnc3cc(OCN4CCN(C)CC4)c(OC)c(O)c23)c1,COc1ccc(Cl)c(Nc2nc[nH+]c3cc(OCN4CCN(C)CC4)c(OC)c([O-])c23)c1,COc1ccc(Cl)c(Nc2[nH+]cnc3cc(OCN4CCN(C)CC4)c(OC)c([O-])c23)c1,COc1ccc(Cl)c(Nc2ncnc3cc(OCN4CC[NH+](C)CC4)c(OC)c([O-])c23)c1,COc1ccc(Cl)c(Nc2ncnc3cc(OC[NH+]4CCN(C)CC4)c(OC)c([O-])c23)c1	COc1ccc(Cl)c(Nc2ncnc3cc(OCN4CCN(C)CC4)c(OC)c([O-])c23)c1,COc1ccc(Cl)c([N-]c2ncnc3cc(OCN4CCN(C)CC4)c(OC)c(O)c23)c1	mol30092	COc1ccc(Cl)c(Nc2ncnc3cc(OCN4CCN(C)CC4)c(OC)c(O)c23)c1
3.56	AttenGpKa training set	1	0	C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21	C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C-]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21	mol30093	C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21
7.8	AttenGpKa training set	-1	-2	C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C([NH-])=O)=C(O)[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C-]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3([O-])C(=O)C(C(N)=O)=C(O)[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C-]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C-]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C([O-])[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)[C-]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C([O-])[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)[C-]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)[C-]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C([NH-])=O)=C(O)[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21	C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C([NH-])=O)=C(O)[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C([NH-])=O)=C(O)[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)[C-]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C([NH-])=O)=C(O)[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)[C-]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C([O-])[C-]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc([O-])c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C([O-])[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C([O-])[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C([O-])[C-]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C([NH-])=O)=C(O)[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3([O-])C(=O)C(C([NH-])=O)=C(O)[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C([O-])[C@]3([O-])C(=O)C(C(N)=O)=C(O)[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C-]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)[C-]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C([O-])[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3([O-])C(=O)C(C(N)=O)=C(O)[C-]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C([NH-])=O)=C(O)[C-]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C([O-])[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc([O-])c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C([O-])[C@]3([O-])C(=O)C(C(N)=O)=C(O)[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C-]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)[C-]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C-]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3([O-])C(=O)C(C(N)=O)=C([O-])[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C-]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C([NH-])=O)=C([O-])[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)[C-]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21	mol30094	C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21
4.38	AttenGpKa training set	1	0	COCc1c(C(C)C)[nH+]c(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1	COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1,COCc1c(C(C)C)[nH+]c(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c1-c1ccc(F)cc1	mol20882	COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1
5.29	AttenGpKa training set	0	-1	COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1,COCc1c(C(C)C)[nH+]c(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c1-c1ccc(F)cc1	COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c1-c1ccc(F)cc1	mol20882	COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1
4.01	AttenGpKa training set	1	0	O=C(O)[C@@H]1[C@H](C(=O)NCc2ccc(F)cc2)[C@H](c2ccc(Br)cc2)[NH+]2CCC[C@@H]12,O=C(O)[C@@H]1[C@H](C(=[OH+])NCc2ccc(F)cc2)[C@H](c2ccc(Br)cc2)N2CCC[C@@H]12,O=C(NCc1ccc(F)cc1)[C@H]1[C@@H](C(O)=[OH+])[C@@H]2CCCN2[C@H]1c1ccc(Br)cc1	O=C(O)[C@@H]1[C@H](C(=O)NCc2ccc(F)cc2)[C@H](c2ccc(Br)cc2)N2CCC[C@@H]12,O=C([O-])[C@@H]1[C@H](C(=O)NCc2ccc(F)cc2)[C@H](c2ccc(Br)cc2)[NH+]2CCC[C@@H]12	mol30095	O=C(O)[C@@H]1[C@H](C(=O)NCc2ccc(F)cc2)[C@H](c2ccc(Br)cc2)N2CCC[C@@H]12
9.32	AttenGpKa training set	0	-1	O=C(O)[C@@H]1[C@H](C(=O)NCc2ccc(F)cc2)[C@H](c2ccc(Br)cc2)N2CCC[C@@H]12,O=C([O-])[C@@H]1[C@H](C(=O)NCc2ccc(F)cc2)[C@H](c2ccc(Br)cc2)[NH+]2CCC[C@@H]12	O=C(O)[C@@H]1[C@H](C(=O)[N-]Cc2ccc(F)cc2)[C@H](c2ccc(Br)cc2)N2CCC[C@@H]12,O=C([O-])[C@@H]1[C@H](C(=O)NCc2ccc(F)cc2)[C@H](c2ccc(Br)cc2)N2CCC[C@@H]12	mol30095	O=C(O)[C@@H]1[C@H](C(=O)NCc2ccc(F)cc2)[C@H](c2ccc(Br)cc2)N2CCC[C@@H]12
3.49	AttenGpKa training set	1	0	CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([OH2+])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([OH2+])[C@@H]3[C@H](O)[C@H]12,C[NH+](C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H]([OH2+])[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=[OH+])[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=[OH+])C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=[OH+])c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12	C[NH+](C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,C[NH+](C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,C[NH+](C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12	mol30096	CN(C)C1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3C(O)C12
7.55	AttenGpKa training set	-1	-2	CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,C[NH+](C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,C[NH+](C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,C[NH+](C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12	CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3[C@H](O)[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3[C@H](O)[C@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@H]12,C[NH+](C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3[C@H]([O-])[C@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@H]12	mol30096	CN(C)C1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3C(O)C12
9.24	AttenGpKa training set	-2	-3	CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3[C@H](O)[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3[C@H](O)[C@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@H]12,C[NH+](C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3[C@H]([O-])[C@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@H]12	CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3[C@H](O)[C@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3[C@H]([O-])[C@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3[C@H]([O-])[C@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3[C@H]([O-])[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3[C@H]([O-])[C@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@@H]3[C@H]([O-])[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3[C@H]([O-])[C@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12	mol30096	CN(C)C1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3C(O)C12
7.32	AttenGpKa training set	1	0	O=c1[nH]c2ccccc2n1C1CC[NH+](CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1	O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1	mol381	O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
2.46	AttenGpKa training set	0	-1	Cn1n[nH+]nc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](O)c3ccccc3)[C@H]2SC1,Cn1nn[nH+]c1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](O)c3ccccc3)[C@H]2SC1,Cn1[nH+]nnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](O)c3ccccc3)[C@H]2SC1,Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](O)c3ccccc3)[C@H]2SC1	Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](O)c3ccccc3)[C@H]2SC1	mol371	Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](O)c3ccccc3)[C@H]2SC1
5.1	AttenGpKa training set	0	-1	C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@@]2(C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O	C[C@]12C[CH-]C(=O)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@@]2(C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O,C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@@]2(C)[C@@H]1CC[C@]2(O)C(=O)[CH-]OC(=O)CCC(=O)O,C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@@]2(C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)[O-],C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@@]2(C)[C@@H]1CC[C@]2([O-])C(=O)COC(=O)CCC(=O)O,C[C@]12CCC(=O)C=C1[CH-]C[C@H]1[C@H]2[C@@H](O)C[C@@]2(C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O,C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@@H]([O-])C[C@@]2(C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O	mol30097	C[C@]12CCC(=O)C=C1CC[C@@H]1C3CC[C@](O)(C(=O)COC(=O)CCC(=O)O)[C@@]3(C)C[C@H](O)[C@H]12
3.37	AttenGpKa training set	1	0	C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12	mol2760	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12
7.36	AttenGpKa training set	-1	-2	C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12	CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12	mol2760	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12
9.44	AttenGpKa training set	-2	-3	CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12	CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12	mol2760	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12
10.95	AttenGpKa training set	1	0	COC1(OC)CCN2[C@@H](c3ccc(C(=N)N)cc3)[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]21,COC1(OC)CC[NH+]2[C@@H](c3ccc(C(=N)N)cc3)[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]21,COC1(OC)CCN2[C@@H](c3ccc(C(N)=[NH2+])cc3)[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]21,COC1(OC)CCN2[C@@H](c3ccc(C(=N)N)cc3)[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]21	COC1(OC)CCN2[C@@H](c3ccc(C(=N)N)cc3)[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]21	mol30098	COC1(OC)CCN2C1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(=N)N)cc1
3.25	AttenGpKa training set	2	1	COC1(OC)CC[NH+]2[C@@H](c3ccc(C(N)=[NH2+])cc3)[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]21,COC1(OC)CCN2[C@@H](c3ccc(C(=N)N)cc3)[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]21,COC1(OC)CC[NH+]2[C@@H](c3ccc(C(=N)N)cc3)[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]21,COC1(OC)CCN2[C@@H](c3ccc(C(N)=[NH2+])cc3)[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]21,COC1(OC)CC[NH+]2[C@@H](c3ccc(C(=N)N)cc3)[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]21,COC1(OC)CCN2[C@@H](c3ccc(C(N)=[NH2+])cc3)[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]21	COC1(OC)CCN2[C@@H](c3ccc(C(=N)N)cc3)[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]21,COC1(OC)CC[NH+]2[C@@H](c3ccc(C(=N)N)cc3)[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]21,COC1(OC)CCN2[C@@H](c3ccc(C(N)=[NH2+])cc3)[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]21,COC1(OC)CCN2[C@@H](c3ccc(C(=N)N)cc3)[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]21	mol30098	COC1(OC)CCN2C1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(=N)N)cc1
2.0	AttenGpKa training set	0	-1	O=C(O)c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)O)cc(=O)c34)cccc2o1	O=C([O-])c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)O)cc(=O)c34)cccc2o1	mol16296	O=C(O)c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)O)cc(=O)c34)cccc2o1
2.8	AttenGpKa training set	0	-1	Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,Cc1o[nH+]c(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-]	Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-]	mol17487	Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
3.82	AttenGpKa training set	1	0	CCO[P@@](=O)([O-])OC[C@H]1O[C@@H](N2C=N[C@H]3C(N)=[NH+]C=[NH+][C@H]32)C[C@@H]1O[P@@](=O)(O)OCC,CCO[P@@](=O)([O-])OC[C@H]1O[C@@H](N2C=[NH+][C@H]3C(N)=[NH+]C=N[C@H]32)C[C@@H]1O[P@@](=O)(O)OCC,CCO[P@@](=O)(O)OC[C@H]1O[C@@H](N2C=[NH+][C@H]3C(N)=NC=N[C@H]32)C[C@@H]1O[P@@](=O)(O)OCC,CCO[P@](=O)(O)O[C@H]1C[C@H](N2C=N[C@H]3C(N)=NC=N[C@H]32)O[C@@H]1CO[P@@](O)(=[OH+])OCC,CCO[P@](=O)([O-])O[C@H]1C[C@H](N2C=[NH+][C@H]3C(N)=NC=[NH+][C@H]32)O[C@@H]1CO[P@](=O)(O)OCC,CCO[P@](=O)([O-])O[C@H]1C[C@H](N2C=N[C@H]3C(N)=[NH+]C=[NH+][C@H]32)O[C@@H]1CO[P@](=O)(O)OCC,CCO[P@@](=O)([O-])OC[C@H]1O[C@@H](N2C=[NH+][C@H]3C(N)=[NH+]C=[NH+][C@H]32)C[C@@H]1O[P@@](=O)([O-])OCC,CCO[P@@](=O)(O)OC[C@H]1O[C@@H](N2C=N[C@H]3C(N)=NC=N[C@H]32)C[C@@H]1O[P@](O)(=[OH+])OCC,CCO[P@@](=O)(O)OC[C@H]1O[C@@H](N2C=N[C@H]3C(N)=[NH+]C=N[C@H]32)C[C@@H]1O[P@@](=O)(O)OCC,CCO[P@@](=O)(O)OC[C@H]1O[C@@H](N2C=N[C@H]3C(N)=NC=[NH+][C@H]32)C[C@@H]1O[P@@](=O)(O)OCC,CCO[P@](=O)([O-])O[C@H]1C[C@H](N2C=[NH+][C@H]3C(N)=[NH+]C=N[C@H]32)O[C@@H]1CO[P@](=O)(O)OCC,CCO[P@@](=O)([O-])OC[C@H]1O[C@@H](N2C=[NH+][C@H]3C(N)=NC=[NH+][C@H]32)C[C@@H]1O[P@@](=O)(O)OCC	CCO[P@@](=O)([O-])OC[C@H]1O[C@@H](N2C=N[C@H]3C(N)=[NH+]C=[NH+][C@H]32)C[C@@H]1O[P@@](=O)([O-])OCC,CCO[P@@](=O)([O-])OC[C@H]1O[C@@H](N2C=[NH+][C@H]3C(N)=NC=N[C@H]32)C[C@@H]1O[P@@](=O)(O)OCC,CCO[P@@](=O)(O)OC[C@H]1O[C@@H](N2C=N[C@H]3C(N)=NC=N[C@H]32)C[C@@H]1O[P@@](=O)(O)OCC,CCO[P@](=O)([O-])O[C@H]1C[C@H](N2C=N[C@H]3C(N)=NC=[NH+][C@H]32)O[C@@H]1CO[P@](=O)(O)OCC,CCO[P@@](=O)([O-])OC[C@H]1O[C@@H](N2C=[NH+][C@H]3C(N)=[NH+]C=N[C@H]32)C[C@@H]1O[P@@](=O)([O-])OCC,CCO[P@](=O)([O-])O[C@H]1C[C@H](N2C=[NH+][C@H]3C(N)=NC=N[C@H]32)O[C@@H]1CO[P@](=O)(O)OCC,CCO[P@@](=O)([O-])OC[C@H]1O[C@@H](N2C=N[C@H]3C(N)=NC=[NH+][C@H]32)C[C@@H]1O[P@@](=O)(O)OCC,CCO[P@](=O)([O-])O[C@H]1C[C@H](N2C=N[C@H]3C(N)=[NH+]C=N[C@H]32)O[C@@H]1CO[P@](=O)(O)OCC,CCO[P@@](=O)([O-])OC[C@H]1O[C@@H](N2C=[NH+][C@H]3C(N)=NC=[NH+][C@H]32)C[C@@H]1O[P@@](=O)([O-])OCC,CCO[P@@](=O)([O-])OC[C@H]1O[C@@H](N2C=N[C@H]3C(N)=[NH+]C=N[C@H]32)C[C@@H]1O[P@@](=O)(O)OCC	mol30099	CCOP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3C(N)=NC=NC32)C[C@@H]1OP(=O)(O)OCC
-1.46	AttenGpKa training set	2	1	CCOc1ccc([NH+](C)c2ccc(/C=C/C3=[N+](C)c4ccc(C(=O)OC)cc4C3(C)C)cc2)cc1,CCOc1ccc(N(C)c2ccc(/C=C/C3=[N+](C)c4ccc(C(=[OH+])OC)cc4C3(C)C)cc2)cc1	CCOc1ccc(N(C)c2ccc(/C=C/C3=[N+](C)c4ccc(C(=O)OC)cc4C3(C)C)cc2)cc1	mol30100	CCOc1ccc(N(C)c2ccc(/C=C/C3=[N+](C)c4ccc(C(=O)OC)cc4C3(C)C)cc2)cc1
5.56	AttenGpKa training set	0	-1	CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12	CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C-]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,CC1(C)[C@@H](O)CC[C@]2(C)[C-]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,CC1(C)[C@@H]([O-])CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12	mol30101	CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
5.6	AttenGpKa training set	1	0	COc1ccc(CN2C(=O)[C@H]3[C@H]([C@@H]4CCC[NH+]4[C@H]3c3ccc(C#N)cc3)[C@@]2(O)C(F)(F)F)cc1	COc1ccc(CN2C(=O)[C@H]3[C@H]([C@@H]4CCCN4[C@H]3c3ccc(C#N)cc3)[C@@]2(O)C(F)(F)F)cc1	mol339	COc1ccc(CN2C(=O)[C@H]3C([C@@H]4CCCN4[C@H]3c3ccc(C#N)cc3)[C@@]2(O)C(F)(F)F)cc1
5.6	AttenGpKa training set	1	0	COc1ccc(CN2C(=[OH+])[C@H]3[C@H]([C@@H]4CCCN4[C@H]3c3ccc(C#N)cc3)[C@@]2(O)C(F)(F)F)cc1,COc1ccc(CN2C(=O)[C@H]3[C@H]([C@@H]4CCCN4[C@H]3c3ccc(C#[NH+])cc3)[C@@]2(O)C(F)(F)F)cc1,COc1ccc(CN2C(=O)[C@H]3[C@H]([C@@H]4CCC[NH+]4[C@H]3c3ccc(C#N)cc3)[C@@]2(O)C(F)(F)F)cc1	COc1ccc(CN2C(=O)[C@H]3[C@H]([C@@H]4CCCN4[C@H]3c3ccc(C#N)cc3)[C@@]2(O)C(F)(F)F)cc1	mol30102	COc1ccc(CN2C(=O)[C@H]3[C@H]([C@@H]4CCCN4[C@H]3c3ccc(C#N)cc3)[C@@]2(O)C(F)(F)F)cc1
9.21	AttenGpKa training set	1	0	CC(C)(C)c1ccc([C@@H](O)CCC[NH+]2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1	CC(C)(C)c1ccc([C@@H](O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1	mol116	CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
9.11	AttenGpKa training set	1	0	CC(C)/[NH+]=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1,CC(C)/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1[NH2+]c1ccc(Cl)cc1,CC(C)/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3[nH+]c-2cc1Nc1ccc(Cl)cc1	CC(C)/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1	mol30103	CC(C)/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1
7.5	AttenGpKa training set	0	-1	COC1=C(C(N)=O)C(=O)[C@@]2(O)C(OC)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@@H]3C[C@H]2[C@@H]1[NH+](C)C,COC1=C(C(N)=O)C(=O)[C@@]2(O)C(OC)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3C[C@H]2[C@@H]1N(C)C	COC1=C(C(N)=O)C(=O)[C@@]2(O)C(OC)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@@H]3C[C@H]2[C@@H]1N(C)C,COC1=C(C([NH-])=O)C(=O)[C@@]2(O)C(OC)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3C[C@H]2[C@@H]1N(C)C,COC1=C(C(N)=O)C(=O)[C@@]2(O)C(OC)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3C[C@H]2[C-]1N(C)C,COC1=C(C(N)=O)C(=O)[C@@]2(O)C(OC)=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@@H]3C[C@H]2[C@@H]1N(C)C,COC1=C(C(N)=O)C(=O)[C@@]2([O-])C(OC)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3C[C@H]2[C@@H]1N(C)C	mol30104	COC1=C(C(N)=O)C(=O)[C@@]2(O)C(OC)=C3C(=O)c4c(O)cccc4C(C)(O)C3CC2C1N(C)C
9.4	AttenGpKa training set	-1	-2	COC1=C(C(N)=O)C(=O)[C@@]2(O)C(OC)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@@H]3C[C@H]2[C@@H]1N(C)C,COC1=C(C([NH-])=O)C(=O)[C@@]2(O)C(OC)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3C[C@H]2[C@@H]1N(C)C,COC1=C(C(N)=O)C(=O)[C@@]2(O)C(OC)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3C[C@H]2[C-]1N(C)C,COC1=C(C(N)=O)C(=O)[C@@]2(O)C(OC)=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@@H]3C[C@H]2[C@@H]1N(C)C,COC1=C(C(N)=O)C(=O)[C@@]2([O-])C(OC)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3C[C@H]2[C@@H]1N(C)C	COC1=C(C([NH-])=O)C(=O)[C@@]2([O-])C(OC)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3C[C@H]2[C@@H]1N(C)C,COC1=C(C(N)=O)C(=O)[C@@]2([O-])C(OC)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3C[C@H]2[C-]1N(C)C,COC1=C(C(N)=O)C(=O)[C@@]2([O-])C(OC)=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@@H]3C[C@H]2[C@@H]1N(C)C,COC1=C(C(N)=O)C(=O)[C@@]2([O-])C(OC)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@@H]3C[C@H]2[C@@H]1N(C)C,COC1=C(C([NH-])=O)C(=O)[C@@]2(O)C(OC)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3C[C@H]2[C-]1N(C)C,COC1=C(C(N)=O)C(=O)[C@@]2(O)C(OC)=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@@H]3C[C@H]2[C-]1N(C)C,COC1=C(C(N)=O)C(=O)[C@@]2(O)C(OC)=C3C(=O)c4c([O-])cccc4[C@@](C)([O-])[C@@H]3C[C@H]2[C@@H]1N(C)C,COC1=C(C([NH-])=O)C(=O)[C@@]2(O)C(OC)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@@H]3C[C@H]2[C@@H]1N(C)C,COC1=C(C([NH-])=O)C(=O)[C@@]2(O)C(OC)=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@@H]3C[C@H]2[C@@H]1N(C)C,COC1=C(C(N)=O)C(=O)[C@@]2(O)C(OC)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@@H]3C[C@H]2[C-]1N(C)C	mol30104	COC1=C(C(N)=O)C(=O)[C@@]2(O)C(OC)=C3C(=O)c4c(O)cccc4C(C)(O)C3CC2C1N(C)C
4.35	AttenGpKa training set	-1	-2	CCOCO[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)[nH+]c2=O)C[C@@H]1O[P@@](=O)([O-])OCC,CCOCO[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc([NH3+])nc2=O)C[C@@H]1O[P@@](=O)([O-])OCC,CCOCO[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc([NH-])nc2=O)C[C@@H]1O[P@@](=O)(O)OCC,CCOCO[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C[C@@H]1O[P@@](=O)(O)OCC,CCOCO[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C[C@@H]1O[P@@](=O)([O-])OCC	CCOCO[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc([NH-])nc2=O)C[C@@H]1O[P@@](=O)([O-])OCC,CCOCO[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc([NH-])nc2=O)C[C@@H]1O[P@@](=O)(O)OCC,CCOCO[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C[C@@H]1O[P@@](=O)([O-])OCC	mol30105	CCOCOP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C[C@@H]1OP(=O)(O)OCC
1.5	AttenGpKa training set	1	0	Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](C[NH2+]c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1)C[NH2+]2,[NH3+]c1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2,[NH3+]c1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1)C[NH2+]2,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=[OH+])N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)C[NH2+]2,Nc1[nH]c(=O)c2c([nH+]1)NC[C@@H](C[NH2+]c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1)N2C=O,[NH3+]c1[nH]c(=O)c2c([nH+]1)NC[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1)N2C=O,[NH3+]c1nc2c(c(=O)[nH]1)N(C=O)[C@H](C[NH2+]c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1)CN2,Nc1nc2c(c(=[OH+])[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(O)=[OH+])cc1)CN2,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](C[NH2+]c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1)C[NH2+]2,[NH3+]c1[nH]c(=O)c2c([nH+]1)NC[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1)N2C=O,Nc1[nH]c(=O)c2c([nH+]1)NC[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O,[NH3+]c1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1)C[NH2+]2,[NH3+]c1[nH]c(=O)c2c([nH+]1)[NH2+]C[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2C=O,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](C[NH2+]c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2,[NH3+]c1nc2c(c(=O)[nH]1)N(C=O)[C@H](C[NH2+]c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)C[NH2+]2,[NH3+]c1nc2c(c(=O)[nH]1)N(C=O)[C@H](C[NH2+]c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1)CN2,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(O)=[OH+])C(=O)O)cc1)CN2,Nc1[nH]c(=O)c2c([nH+]1)[NH2+]C[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1)N2C=O,Nc1[nH]c(=O)c2c([nH+]1)[NH2+]C[C@@H](C[NH2+]c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2C=O,[NH3+]c1[nH]c(=O)c2c([nH+]1)NC[C@@H](C[NH2+]c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2C=O,Nc1[nH]c(=O)c2c([nH+]1)[NH2+]C[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1)N2C=O,Nc1[nH]c(=O)c2c([nH+]1)NC[C@@H](C[NH2+]c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1)N2C=O,Nc1nc2c(c(=O)[nH]1)N(C=[OH+])[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2	[NH3+]c1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1)CN2,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1)C[NH2+]2,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](C[NH2+]c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1)CN2,[NH3+]c1[nH]c(=O)c2c([nH+]1)NC[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2C=O,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](C[NH2+]c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)C[NH2+]2,[NH3+]c1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1)CN2,Nc1[nH]c(=O)c2c([nH+]1)[NH2+]C[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2C=O,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1)C[NH2+]2,Nc1[nH]c(=O)c2c([nH+]1)NC[C@@H](C[NH2+]c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2C=O,[NH3+]c1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)C[NH2+]2,Nc1[nH]c(=O)c2c([nH+]1)NC[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1)N2C=O,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](C[NH2+]c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1)CN2,[NH3+]c1nc2c(c(=O)[nH]1)N(C=O)[C@H](C[NH2+]c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2,Nc1[nH]c(=O)c2c([nH+]1)NC[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1)N2C=O	mol30106	Nc1nc2c(c(=O)[nH]1)N(C=O)C(CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)CN2
5.12	AttenGpKa training set	-1	-2	Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1)CN2,[NH-]c1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)O)cc1)CN2,[NH3+]c1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)C[NH2+]2,Nc1nc2c(c(=O)[n-]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2,Nc1[nH]c(=O)c2c([nH+]1)NC[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2C=O,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1)CN2,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)C[N-]2,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](C[NH2+]c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	[NH-]c1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)C[N-]2,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1)C[N-]2,[NH-]c1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)O)cc1)CN2,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)O)cc1)C[N-]2,Nc1nc2c(c(=O)[n-]1)N(C=O)[C@H](CNc1ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)O)cc1)CN2,Nc1nc2c(c(=O)[n-]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1)CN2,Nc1nc2c(c(=O)[n-]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1)CN2,Nc1nc2c(c(=O)[n-]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)C[N-]2,[NH-]c1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1)CN2,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)[N-][C@@H](CCC(=O)[O-])C(=O)O)cc1)CN2,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1)C[N-]2,[NH-]c1nc2c(c(=O)[n-]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2,[NH-]c1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1)CN2,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)[O-])cc1)CN2	mol30106	Nc1nc2c(c(=O)[nH]1)N(C=O)C(CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)CN2
10.39	AttenGpKa training set	-2	-3	[NH-]c1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)C[N-]2,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1)C[N-]2,[NH-]c1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)O)cc1)CN2,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)O)cc1)C[N-]2,Nc1nc2c(c(=O)[n-]1)N(C=O)[C@H](CNc1ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)O)cc1)CN2,Nc1nc2c(c(=O)[n-]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1)CN2,Nc1nc2c(c(=O)[n-]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1)CN2,Nc1nc2c(c(=O)[n-]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)C[N-]2,[NH-]c1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1)CN2,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)[N-][C@@H](CCC(=O)[O-])C(=O)O)cc1)CN2,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1)C[N-]2,[NH-]c1nc2c(c(=O)[n-]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2,[NH-]c1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1)CN2,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)[O-])cc1)CN2	Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)[N-][C@@H](CCC(=O)[O-])C(=O)O)cc1)C[N-]2,[NH-]c1nc2c(c(=O)[n-]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1)CN2,[NH-]c1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)[N-][C@@H](CCC(=O)[O-])C(=O)O)cc1)CN2,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)[O-])cc1)C[N-]2,Nc1nc2c(c(=O)[n-]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1)C[N-]2,Nc1nc2c(c(=O)[n-]1)N(C=O)[C@H](CNc1ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)O)cc1)C[N-]2,[NH-]c1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)[O-])cc1)CN2,[NH-]c1nc2c(c(=O)[n-]1)N(C=O)[C@H](CNc1ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)O)cc1)CN2,[NH-]c1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1)C[N-]2,[NH-]c1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)O)cc1)C[N-]2,Nc1nc2c(c(=O)[n-]1)N(C=O)[C@H](CNc1ccc(C(=O)[N-][C@@H](CCC(=O)[O-])C(=O)O)cc1)CN2,[NH-]c1nc2c(c(=O)[n-]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)C[N-]2,Nc1nc2c(c(=O)[n-]1)N(C=O)[C@H](CNc1ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)[O-])cc1)CN2,[NH-]c1nc2c(c(=O)[n-]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1)CN2,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)[N-][C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2,[NH-]c1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1)C[N-]2,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)C[N-]2,[NH-]c1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2,Nc1nc2c(c(=O)[n-]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2,Nc1nc2c(c(=O)[n-]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1)C[N-]2	mol30106	Nc1nc2c(c(=O)[nH]1)N(C=O)C(CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)CN2
3.59	AttenGpKa training set	0	-1	[NH3+]c1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1)CN2,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1)C[NH2+]2,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](C[NH2+]c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1)CN2,[NH3+]c1[nH]c(=O)c2c([nH+]1)NC[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2C=O,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](C[NH2+]c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)C[NH2+]2,[NH3+]c1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1)CN2,Nc1[nH]c(=O)c2c([nH+]1)[NH2+]C[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2C=O,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1)C[NH2+]2,Nc1[nH]c(=O)c2c([nH+]1)NC[C@@H](C[NH2+]c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2C=O,[NH3+]c1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)C[NH2+]2,Nc1[nH]c(=O)c2c([nH+]1)NC[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1)N2C=O,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](C[NH2+]c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1)CN2,[NH3+]c1nc2c(c(=O)[nH]1)N(C=O)[C@H](C[NH2+]c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2,Nc1[nH]c(=O)c2c([nH+]1)NC[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1)N2C=O	Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1)CN2,[NH-]c1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)O)cc1)CN2,[NH3+]c1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)C[NH2+]2,Nc1nc2c(c(=O)[n-]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2,Nc1[nH]c(=O)c2c([nH+]1)NC[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2C=O,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1)CN2,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)C[N-]2,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](C[NH2+]c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	mol30106	Nc1nc2c(c(=O)[nH]1)N(C=O)C(CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)CN2
7.1	AttenGpKa training set	1	0	CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CC[NH+](C)CC4)ccc3OCC)nc12,CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)[nH+]c12,CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)[NH+]4CCN(C)CC4)ccc3OCC)nc12,CCCc1[nH+]n(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12	CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12	mol20414	CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12
9.84	AttenGpKa training set	0	-1	CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12	CCCc1nn(C)c2c(=O)[n-]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12	mol20414	CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12
2.72	AttenGpKa training set	1	0	C[C@@H](O)[C@H]1C(=[OH+])N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12,C[C@@H]([OH2+])[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(O)=[OH+])c4)C3)[C@H](C)[C@H]12,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=[OH+])Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12,C[C@@H](O)[C@H]1C(=O)N2C(C(O)=[OH+])=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3C[NH2+][C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3C[NH2+][C@H](C(=O)Nc4cccc(C(=O)[O-])c4)C3)[C@H](C)[C@H]12	mol30107	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12
3.94	AttenGpKa training set	0	-1	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3C[NH2+][C@H](C(=O)Nc4cccc(C(=O)[O-])c4)C3)[C@H](C)[C@H]12	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)[O-])c4)C3)[C@H](C)[C@H]12,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@H](C(=O)Nc4cccc(C(=O)[O-])c4)C3)[C@H](C)[C@H]12,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)[N-]c4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12,C[C@@H]([O-])[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12	mol30107	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12
7.06	AttenGpKa training set	-1	-2	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)[O-])c4)C3)[C@H](C)[C@H]12,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@H](C(=O)Nc4cccc(C(=O)[O-])c4)C3)[C@H](C)[C@H]12,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)[N-]c4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12,C[C@@H]([O-])[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12	C[C@@H]([O-])[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3CN[C@H](C(=O)[N-]c4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)[O-])c4)C3)[C@H](C)[C@H]12,C[C@@H]([O-])[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)[N-]c4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)[N-]c4cccc(C(=O)[O-])c4)C3)[C@H](C)[C@H]12,C[C@@H]([O-])[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)[O-])c4)C3)[C@H](C)[C@H]12	mol30107	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12
5.5	AttenGpKa training set	2	1	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@](O)(C(F)(F)F)[C@H]3[C@@H]3CCC[NH+]32)cc1	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@](O)(C(F)(F)F)[C@H]3[C@@H]3CCCN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@](O)(C(F)(F)F)[C@H]3[C@@H]3CCC[NH+]32)cc1	mol340	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@](O)(C(F)(F)F)[C@H]3[C@@H]3CCCN32)cc1
3.3	AttenGpKa training set	1	0	CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=[OH+])c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@H]1C(O)=C(C(N)=[OH+])C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=[OH+])[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([OH2+])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([OH2+])[C@H]3C[C@@H]12	CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12	mol30110	CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)C3C[C@@H]12
7.44	AttenGpKa training set	-1	-2	C[NH+](C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12	CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12	mol30110	CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)C3C[C@@H]12
9.27	AttenGpKa training set	-3	-4	CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12	CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12	mol30110	CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)C3C[C@@H]12
3.3	AttenGpKa training set	1	0	C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12	mol2757	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12
7.44	AttenGpKa training set	-1	-2	C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12	CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12	mol2757	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12
9.27	AttenGpKa training set	-3	-4	CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12	CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12	mol2757	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12
3.1	AttenGpKa training set	1	0	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C[C@H]([C@]3(C)OC(=[OH+])c4c(O)ccc(Cl)c43)C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=[OH+])[C@@]2(O)C(=O)C[C@H]([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([OH2+])C(=O)C[C@H]([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=[OH+])C[C@H]([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C[C@H]([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=[OH+])C(=O)[C@@]2(O)C(=O)C[C@H]([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12	C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C[C@H]([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C[C@H]([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C[C@H]([C@]3(C)OC(=O)c4c([O-])ccc(Cl)c43)C[C@@H]12	mol30111	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)CC([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12
6.7	AttenGpKa training set	0	-1	C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C[C@H]([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C[C@H]([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C[C@H]([C@]3(C)OC(=O)c4c([O-])ccc(Cl)c43)C[C@@H]12	CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C[C@H]([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(=O)C[C@H]([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C[C@H]([C@]3(C)OC(=O)c4c([O-])ccc(Cl)c43)C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)[CH-][C@H]([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(=O)C[C@H]([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C[C@H]([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C[C@H]([C@]3(C)OC(=O)c4c([O-])ccc(Cl)c43)C[C@@H]12	mol30111	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)CC([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12
8.3	AttenGpKa training set	-2	-3	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(=O)[CH-][C@H]([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(=O)C[C@H]([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(=O)C[C@H]([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(=O)C[C@H]([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(=O)C[C@H]([C@]3(C)OC(=O)c4c([O-])ccc(Cl)c43)C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)[CH-][C@H]([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(=O)C[C@H]([C@]3(C)OC(=O)c4c([O-])ccc(Cl)c43)C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C[C@H]([C@]3(C)OC(=O)c4c([O-])ccc(Cl)c43)C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)[CH-][C@H]([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C[C@H]([C@]3(C)OC(=O)c4c([O-])ccc(Cl)c43)C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)[CH-][C@H]([C@]3(C)OC(=O)c4c([O-])ccc(Cl)c43)C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(=O)[CH-][C@H]([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C[C@H]([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(=O)C[C@H]([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(=O)C[C@H]([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12	CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(=O)C[C@H]([C@]3(C)OC(=O)c4c([O-])ccc(Cl)c43)C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)[CH-][C@H]([C@]3(C)OC(=O)c4c([O-])ccc(Cl)c43)C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(=O)C[C@H]([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)[CH-][C@H]([C@]3(C)OC(=O)c4c([O-])ccc(Cl)c43)C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(=O)[CH-][C@H]([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(=O)C[C@H]([C@]3(C)OC(=O)c4c([O-])ccc(Cl)c43)C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(=O)[CH-][C@H]([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(=O)C[C@H]([C@]3(C)OC(=O)c4c([O-])ccc(Cl)c43)C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(=O)C[C@H]([C@]3(C)OC(=O)c4c([O-])ccc(Cl)c43)C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)[CH-][C@H]([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(=O)[CH-][C@H]([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C[C@H]([C@]3(C)OC(=O)c4c([O-])ccc(Cl)c43)C[C@@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(=O)C[C@H]([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(=O)[CH-][C@H]([C@]3(C)OC(=O)c4c([O-])ccc(Cl)c43)C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(=O)C[C@H]([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(=O)[CH-][C@H]([C@]3(C)OC(=O)c4c([O-])ccc(Cl)c43)C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(=O)[CH-][C@H]([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2([O-])C(=O)C[C@H]([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(=O)C[C@H]([C@]3(C)OC(=O)c4c([O-])ccc(Cl)c43)C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(=O)[CH-][C@H]([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12	mol30111	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)CC([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12
3.36	AttenGpKa training set	1	0	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)[nH+]1,CO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc([NH3+])n1	CO/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc([NH-])n1	mol30112	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1
6.25	AttenGpKa training set	1	0	CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=[OH+])OCc1ccccc1,CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)OCc1ccccc1,CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=[OH+])[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1,CCOC(=[OH+])[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1	CCOC(=O)[C@H](Cc1ccc([O-])cc1)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)OCc1ccccc1,CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1	mol30113	CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1
11.89	AttenGpKa training set	-5	-6	COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4[O-])cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C-]4[O-])cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C@H]4[O-])cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C-]4[O-])cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4[O-])cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C@H]4[O-])cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4[O-])cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4[O-])cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4O)cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C-]4O)cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C-]4[O-])cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C-]4O)cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C-]4O)cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4[O-])cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4[O-])cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C@H]4O)cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4[O-])cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C@H]4[O-])cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C@H]4[O-])cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C@H]4[O-])cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4O)cc3[C@@H]2C[O-])ccc1[O-]	COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C@H]4[O-])cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C-]4[O-])cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4[O-])cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C-]4O)cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C-]4[O-])cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C-]4[O-])cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4[O-])cc3[C@@H]2C[O-])ccc1[O-]	mol30114	COc1cc(C2Oc3c(O)cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)cc3C2CO)ccc1O
10.17	AttenGpKa training set	-3	-4	COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4[O-])cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C@H]4O)cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C@H]4[O-])cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C@H]4O)cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4O)cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4O)cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C@H]4O)cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C@H]4[O-])cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C@H]4[O-])cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4[O-])cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4[O-])cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4[O-])cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4O)cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C@H]4O)cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C@H]4O)cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4O)cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C@H]4[O-])cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4O)cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C@H]4O)cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4O)cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C@H]4O)cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4O)cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4O)cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4[O-])cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C-]4O)cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C@H]4[O-])cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C@H]4[O-])cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4[O-])cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4[O-])cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4O)cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4O)cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4[O-])cc3[C@@H]2C[O-])ccc1[O-]	COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4[O-])cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4[O-])cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C@H]4[O-])cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4[O-])cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C-]4[O-])cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4O)cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C@H]4[O-])cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C@H]4[O-])cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C@H]4O)cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4O)cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C@H]4[O-])cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4[O-])cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4O)cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4[O-])cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4[O-])cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C-]4O)cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4O)cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4[O-])cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C@H]4[O-])cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C@H]4O)cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C@H]4[O-])cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4O)cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4[O-])cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4[O-])cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C-]4O)cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4O)cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C@H]4[O-])cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C@H]4O)cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4[O-])cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C@H]4O)cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C@H]4[O-])cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4O)cc3[C@@H]2C[O-])ccc1[O-]	mol30114	COc1cc(C2Oc3c(O)cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)cc3C2CO)ccc1O
8.96	AttenGpKa training set	-3	-4	COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4[O-])cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C@H]4O)cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C@H]4[O-])cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C@H]4O)cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4O)cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4O)cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C@H]4O)cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C@H]4[O-])cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C@H]4[O-])cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4[O-])cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4[O-])cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4[O-])cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4O)cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C@H]4O)cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C@H]4O)cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4O)cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C@H]4[O-])cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4O)cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C@H]4O)cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4O)cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C@H]4O)cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4O)cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4O)cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4[O-])cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C-]4O)cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C@H]4[O-])cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C@H]4[O-])cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4[O-])cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4[O-])cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4O)cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4O)cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4[O-])cc3[C@@H]2C[O-])ccc1[O-]	COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4[O-])cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4[O-])cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C@H]4[O-])cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4[O-])cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C-]4[O-])cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4O)cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C@H]4[O-])cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C@H]4[O-])cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C@H]4O)cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4O)cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C@H]4[O-])cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4[O-])cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4O)cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4[O-])cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4[O-])cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C-]4O)cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4O)cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4[O-])cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C@H]4[O-])cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C@H]4O)cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C@H]4[O-])cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4O)cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4[O-])cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4[O-])cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C-]4O)cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4O)cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C@H]4[O-])cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C@H]4O)cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4[O-])cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C@H]4O)cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C@H]4[O-])cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4O)cc3[C@@H]2C[O-])ccc1[O-]	mol30114	COc1cc(C2Oc3c(O)cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)cc3C2CO)ccc1O
7.22	AttenGpKa training set	-1	-2	COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4O)cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C@H]4O)cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4O)cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4O)cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4[O-])cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4O)cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C@H]4O)cc3[C@@H]2CO)ccc1O	COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C@H]4[O-])cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4O)cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4O)cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C@H]4[O-])cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4O)cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C@H]4O)cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4O)cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4[O-])cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C@H]4O)cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4O)cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C@H]4O)cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C@H]4O)cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4O)cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4O)cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C@H]4O)cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C@H]4O)cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4[O-])cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C@H]4O)cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4O)cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4[O-])cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4[O-])cc3[C@@H]2CO)ccc1O	mol30114	COc1cc(C2Oc3c(O)cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)cc3C2CO)ccc1O
6.52	AttenGpKa training set	-1	-2	COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4O)cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C@H]4O)cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4O)cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4O)cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4[O-])cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4O)cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C@H]4O)cc3[C@@H]2CO)ccc1O	COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C@H]4[O-])cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4O)cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4O)cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C@H]4[O-])cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4O)cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C@H]4O)cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4O)cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4[O-])cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C@H]4O)cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4O)cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C@H]4O)cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C@H]4O)cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4O)cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4O)cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C@H]4O)cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C@H]4O)cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4[O-])cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C@H]4O)cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4O)cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4[O-])cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4[O-])cc3[C@@H]2CO)ccc1O	mol30114	COc1cc(C2Oc3c(O)cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)cc3C2CO)ccc1O
12.26	AttenGpKa training set	-4	-5	""	""	mol30115	COc1cc([C@@H]2[C@H]3CO[C@]4(O)C(=O)[C@H]2C=C([C@H]2Oc5cc(O)cc(O)c5C(=O)[C@@H]2O)[C@H]34)ccc1O
10.71	AttenGpKa training set	-2	-3	""	""	mol30115	COc1cc([C@@H]2[C@H]3CO[C@]4(O)C(=O)[C@H]2C=C([C@H]2Oc5cc(O)cc(O)c5C(=O)[C@@H]2O)[C@H]34)ccc1O
9.66	AttenGpKa training set	-2	-3	""	""	mol30115	COc1cc([C@@H]2[C@H]3CO[C@]4(O)C(=O)[C@H]2C=C([C@H]2Oc5cc(O)cc(O)c5C(=O)[C@@H]2O)[C@H]34)ccc1O
7.78	AttenGpKa training set	0	-1	""	""	mol30115	COc1cc([C@@H]2[C@H]3CO[C@]4(O)C(=O)[C@H]2C=C([C@H]2Oc5cc(O)cc(O)c5C(=O)[C@@H]2O)[C@H]34)ccc1O
6.64	AttenGpKa training set	-1	-2	""	""	mol30115	COc1cc([C@@H]2[C@H]3CO[C@]4(O)C(=O)[C@H]2C=C([C@H]2Oc5cc(O)cc(O)c5C(=O)[C@@H]2O)[C@H]34)ccc1O
11.66	AttenGpKa training set	-3	-4	COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4O)ccc3O[C@@H]2C[O-])ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4[O-])ccc3O[C@@H]2CO)ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4O)ccc3O[C@@H]2C[O-])ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4O)ccc3O[C@@H]2CO)ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc([O-])c5C(=O)[C@@H]4[O-])ccc3O[C@@H]2C[O-])ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4[O-])ccc3O[C@@H]2CO)ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc([O-])c5C(=O)[C@@H]4O)ccc3O[C@@H]2C[O-])ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc([O-])c5C(=O)[C@@H]4[O-])ccc3O[C@@H]2CO)ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc([O-])c5C(=O)[C-]4O)ccc3O[C@@H]2CO)ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4[O-])ccc3O[C@@H]2CO)ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc([O-])c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4[O-])ccc3O[C@@H]2CO)ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc([O-])c5C(=O)[C@@H]4O)ccc3O[C@@H]2C[O-])ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2C[O-])ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4[O-])ccc3O[C@@H]2C[O-])ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4[O-])ccc3O[C@@H]2C[O-])ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4O)ccc3O[C@@H]2C[O-])ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4[O-])ccc3O[C@@H]2C[O-])ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc([O-])c5C(=O)[C@@H]4[O-])ccc3O[C@@H]2CO)ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4O)ccc3O[C@@H]2CO)ccc1[O-]	COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc([O-])c5C(=O)[C@@H]4[O-])ccc3O[C@@H]2C[O-])ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4O)ccc3O[C@@H]2C[O-])ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4[O-])ccc3O[C@@H]2CO)ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4[O-])ccc3O[C@@H]2CO)ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc([O-])c5C(=O)[C-]4[O-])ccc3O[C@@H]2CO)ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4[O-])ccc3O[C@@H]2C[O-])ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc([O-])c5C(=O)[C@@H]4[O-])ccc3O[C@@H]2CO)ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc([O-])c5C(=O)[C-]4O)ccc3O[C@@H]2C[O-])ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4[O-])ccc3O[C@@H]2C[O-])ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4[O-])ccc3O[C@@H]2C[O-])ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc([O-])c5C(=O)[C-]4O)ccc3O[C@@H]2CO)ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4O)ccc3O[C@@H]2C[O-])ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc([O-])c5C(=O)[C@@H]4[O-])ccc3O[C@@H]2C[O-])ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc([O-])c5C(=O)[C@@H]4O)ccc3O[C@@H]2C[O-])ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4[O-])ccc3O[C@@H]2C[O-])ccc1O	mol30116	COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O
9.57	AttenGpKa training set	-2	-3	COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc([O-])c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4[O-])ccc3O[C@@H]2CO)ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc([O-])c5C(=O)[C@@H]4O)ccc3O[C@@H]2C[O-])ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc([O-])c5C(=O)[C@@H]4[O-])ccc3O[C@@H]2CO)ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4[O-])ccc3O[C@@H]2CO)ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4[O-])ccc3O[C@@H]2C[O-])ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2C[O-])ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4O)ccc3O[C@@H]2C[O-])ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4O)ccc3O[C@@H]2CO)ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc([O-])c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4O)ccc3O[C@@H]2CO)ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2C[O-])ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4[O-])ccc3O[C@@H]2CO)ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4O)ccc3O[C@@H]2CO)ccc1O	COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4O)ccc3O[C@@H]2C[O-])ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4[O-])ccc3O[C@@H]2CO)ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4O)ccc3O[C@@H]2C[O-])ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4O)ccc3O[C@@H]2CO)ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc([O-])c5C(=O)[C@@H]4[O-])ccc3O[C@@H]2C[O-])ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4[O-])ccc3O[C@@H]2CO)ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc([O-])c5C(=O)[C@@H]4O)ccc3O[C@@H]2C[O-])ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc([O-])c5C(=O)[C@@H]4[O-])ccc3O[C@@H]2CO)ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc([O-])c5C(=O)[C-]4O)ccc3O[C@@H]2CO)ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4[O-])ccc3O[C@@H]2CO)ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc([O-])c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4[O-])ccc3O[C@@H]2CO)ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc([O-])c5C(=O)[C@@H]4O)ccc3O[C@@H]2C[O-])ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2C[O-])ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4[O-])ccc3O[C@@H]2C[O-])ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4[O-])ccc3O[C@@H]2C[O-])ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4O)ccc3O[C@@H]2C[O-])ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4[O-])ccc3O[C@@H]2C[O-])ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc([O-])c5C(=O)[C@@H]4[O-])ccc3O[C@@H]2CO)ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4O)ccc3O[C@@H]2CO)ccc1[O-]	mol30116	COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O
8.77	AttenGpKa training set	0	-1	COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O	COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc([O-])c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4[O-])ccc3O[C@@H]2CO)ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2C[O-])ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4O)ccc3O[C@@H]2CO)ccc1O	mol30116	COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O
7.0	AttenGpKa training set	-1	-2	COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc([O-])c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4[O-])ccc3O[C@@H]2CO)ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2C[O-])ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4O)ccc3O[C@@H]2CO)ccc1O	COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc([O-])c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4[O-])ccc3O[C@@H]2CO)ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc([O-])c5C(=O)[C@@H]4O)ccc3O[C@@H]2C[O-])ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc([O-])c5C(=O)[C@@H]4[O-])ccc3O[C@@H]2CO)ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4[O-])ccc3O[C@@H]2CO)ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4[O-])ccc3O[C@@H]2C[O-])ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2C[O-])ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4O)ccc3O[C@@H]2C[O-])ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4O)ccc3O[C@@H]2CO)ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc([O-])c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4O)ccc3O[C@@H]2CO)ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2C[O-])ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4[O-])ccc3O[C@@H]2CO)ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4O)ccc3O[C@@H]2CO)ccc1O	mol30116	COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O
4.6	AttenGpKa training set	-1	-2	[NH3+]c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1,[NH3+]c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1,[NH3+]c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1	Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1,[NH3+]c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1,[NH3+]c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1,[NH3+]c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	mol11161	Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
6.4	AttenGpKa training set	-3	-4	[NH3+]c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1	mol11161	Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
9.5	AttenGpKa training set	-4	-5	O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2[O-])c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2[O-])c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2[O-])c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H]([O-])[C@H]2O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]2[O-])c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)(O)O)[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)(O)O)[C@@H]([O-])[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H]([O-])[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2[O-])c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])O)[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2[O-])c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)(O)O)[C@@H]([O-])[C@H]2[O-])c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)(O)O)[C@@H]([O-])[C@H]2[O-])c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])O)[C@@H]([O-])[C@H]2[O-])c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2[O-])c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H]([O-])[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H]([O-])[C@H]2O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])O)[C@@H]([O-])[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H]([O-])[C@H]2O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H]([O-])[C@H]2[O-])c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)(O)O)[C@@H]([O-])[C@H]2[O-])c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2[O-])c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])O)[C@@H]([O-])[C@H]2[O-])c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H]([O-])[C@H]2[O-])c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2[O-])c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H]([O-])[C@H]2O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H]([O-])[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H]([O-])[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2[O-])c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2[O-])c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H]([O-])[C@H]2O)c(=O)[n-]1	mol30117	O=c1ccn(C2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
6.45	AttenGpKa training set	-3	-4	O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]2[O-])c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)(O)O)[C@@H]([O-])[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]2[O-])c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])O)[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H]([O-])[C@H]2O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2[O-])c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)(O)O)[C@@H]([O-])[C@H]2O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)(O)O)[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H]([O-])[C@H]2[O-])c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2[O-])c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])O)[C@@H]([O-])[C@H]2O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])O)[C@@H]([O-])[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)(O)O)[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2[O-])c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)(O)O)[C@@H]([O-])[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2[O-])c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H]([O-])[C@H]2O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2[O-])c(=O)[nH]1	O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2[O-])c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2[O-])c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2[O-])c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H]([O-])[C@H]2O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]2[O-])c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)(O)O)[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)(O)O)[C@@H]([O-])[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H]([O-])[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2[O-])c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])O)[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2[O-])c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)(O)O)[C@@H]([O-])[C@H]2[O-])c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)(O)O)[C@@H]([O-])[C@H]2[O-])c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])O)[C@@H]([O-])[C@H]2[O-])c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2[O-])c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H]([O-])[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H]([O-])[C@H]2O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])O)[C@@H]([O-])[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H]([O-])[C@H]2O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	mol30117	O=c1ccn(C2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
7.2	AttenGpKa training 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+])[C@@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]([NH3+])C[C@@H]2N)[C@H]([OH2+])[C@@H](O)[C@@H]1[OH2+],N[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H]([OH2+])[C@H]3O)[C@@H]([NH3+])C[C@H]2N)O[C@H](CO)[C@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3[OH2+])[C@H](N)C[C@@H]2[NH3+])[C@H](O)[C@@H](O)[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2[NH3+])[C@H](O)[C@@H](O)[C@@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H]([OH2+])[C@H]([NH3+])[C@H]3O)[C@H]([NH3+])C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H](O)[C@@H](O)[C@@H]1O,N[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3O)[C@@H]([NH3+])C[C@H]2N)[C@@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]([NH3+])C[C@@H]2N)[C@H](O)[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3[OH2+])[C@H](N)C[C@@H]2N)[C@H]([OH2+])[C@@H](O)[C@@H]1[OH2+],N[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3O)[C@@H]([NH3+])C[C@H]2[NH3+])O[C@H](CO)[C@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](C[OH2+])[C@@H](O)[C@H](N)[C@H]3O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H](O)[C@@H](O)[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H](N)C[C@@H]2[NH3+])[C@H](O)[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H](N)C[C@@H]2[NH3+])[C@H](O)[C@@H](O)[C@@H]1O,N[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3[OH2+])[C@@H](N)C[C@H]2[NH3+])O[C@H](CO)[C@H]1O,N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H]([OH2+])[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]1O,N[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3[OH2+])[C@@H](N)C[C@H]2N)[C@@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H](O)[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3[OH2+])[C@H]([NH3+])C[C@@H]2N)[C@H](O)[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3[OH2+])[C@H](N)C[C@@H]2N)[C@H](O)[C@@H]([OH2+])[C@@H]1O,N[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@H]2N)O[C@H](C[OH2+])[C@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3[OH2+])[C@H]([NH3+])C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](C[OH2+])[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2[NH3+])[C@H]([OH2+])[C@@H](O)[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H]([OH2+])[C@H]([NH3+])[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3[OH2+])[C@H]([NH3+])C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O,N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]([NH3+])C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1[OH2+],N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[OH2+])[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3[OH2+])[C@H](N)C[C@@H]2N)[C@H]([OH2+])[C@@H](O)[C@@H]1O	mol30118	NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O
9.59	AttenGpKa training set	-1	-2	CCO[P@](=O)([O-])OC[C@H]1O[C@@H](N2C=N[C@H]3C(=O)NC(N)=N[C@H]32)C[C@@H]1O[P@](=O)(O)OCC,CCO[P@](=O)([O-])OC[C@H]1O[C@@H](N2C=[NH+][C@H]3C(=O)NC(N)=N[C@H]32)C[C@@H]1O[P@](=O)([O-])OCC,CCO[P@](=O)([O-])OC[C@H]1O[C@@H](N2C=N[C@H]3C(=O)NC(N)=[NH+][C@H]32)C[C@@H]1O[P@](=O)([O-])OCC,CCO[P@@](=O)([O-])O[C@H]1C[C@H](N2C=N[C@H]3C(=O)NC(N)=N[C@H]32)O[C@@H]1CO[P@@](=O)(O)OCC,CCO[P@](=O)(O)OC[C@H]1O[C@@H](N2C=N[C@H]3C(=O)[N-]C(N)=N[C@H]32)C[C@@H]1O[P@](=O)(O)OCC,CCO[P@](=O)(O)OC[C@H]1O[C@@H](N2C=N[C@H]3C(=O)NC([NH-])=N[C@H]32)C[C@@H]1O[P@](=O)(O)OCC	CCO[P@@](=O)([O-])O[C@H]1C[C@H](N2C=N[C@H]3C(=O)[N-]C(N)=N[C@H]32)O[C@@H]1CO[P@@](=O)(O)OCC,CCO[P@](=O)([O-])OC[C@H]1O[C@@H](N2C=N[C@H]3C(=O)NC([NH-])=N[C@H]32)C[C@@H]1O[P@](=O)(O)OCC,CCO[P@](=O)([O-])OC[C@H]1O[C@@H](N2C=N[C@H]3C(=O)[N-]C(N)=N[C@H]32)C[C@@H]1O[P@](=O)(O)OCC,CCO[P@@](=O)([O-])O[C@H]1C[C@H](N2C=N[C@H]3C(=O)NC([NH-])=N[C@H]32)O[C@@H]1CO[P@@](=O)(O)OCC,CCO[P@](=O)([O-])OC[C@H]1O[C@@H](N2C=N[C@H]3C(=O)NC(N)=N[C@H]32)C[C@@H]1O[P@](=O)([O-])OCC,CCO[P@](=O)(O)OC[C@H]1O[C@@H](N2C=N[C@H]3C(=O)[N-]C([NH-])=N[C@H]32)C[C@@H]1O[P@](=O)(O)OCC	mol30119	CCOP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3C(=O)NC(N)=NC32)C[C@@H]1OP(=O)(O)OCC
6.5	AttenGpKa training set	1	0	CC(C)Oc1cc(OCCN2CCOCC2)cc2ncnc([NH2+]c3c(Cl)ccc4c3OCO4)c12,CC(C)Oc1cc(OCCN2CCOCC2)cc2[nH+]cnc(Nc3c(Cl)ccc4c3OCO4)c12,CC(C)Oc1cc(OCCN2CCOCC2)cc2nc[nH+]c(Nc3c(Cl)ccc4c3OCO4)c12,CC(C)Oc1cc(OCC[NH+]2CCOCC2)cc2ncnc(Nc3c(Cl)ccc4c3OCO4)c12	CC(C)Oc1cc(OCCN2CCOCC2)cc2ncnc(Nc3c(Cl)ccc4c3OCO4)c12	mol18971	CC(C)Oc1cc(OCCN2CCOCC2)cc2ncnc(Nc3c(Cl)ccc4c3OCO4)c12
10.12	AttenGpKa training set	-2	-3	CCOCO[P@](=O)([O-])OC[C@H]1O[C@@H](n2cc(C)c(=O)[n-]c2=O)C[C@@H]1O[P@](=O)(O)OCC,CCOCO[P@](=O)([O-])OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O[P@](=O)([O-])OCC,CCOCO[P@](=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[n-]c2=O)C[C@@H]1O[P@](=O)([O-])OCC	CCOCO[P@](=O)([O-])OC[C@H]1O[C@@H](n2cc(C)c(=O)[n-]c2=O)C[C@@H]1O[P@](=O)([O-])OCC	mol30121	CCOCOP(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1OP(=O)(O)OCC
9.26	AttenGpKa training set	-2	-3	CCOCO[P@](=O)(O)OC[C@H]1O[C@@H]([c-]2ccc(=O)[n-]c2=O)[C@H](O)[C@@H]1O[P@@](=O)(O)OCC,CCOCO[P@](=O)(O)OC[C@H]1O[C@@H]([c-]2ccc(=O)[nH]c2=O)[C@H]([O-])[C@@H]1O[P@@](=O)(O)OCC,CCOCO[P@](=O)(O)OC[C@H]1O[C@@H]([C@@H]2C=CC(=O)[N-]C2=O)[C@H]([O-])[C@@H]1O[P@@](=O)(O)OCC,CCOCO[P@](=O)([O-])OC[C@H]1O[C@@H]([c-]2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O[P@@](=O)(O)OCC,CCOCO[P@](=O)([O-])OC[C@H]1O[C@@H]([C@@H]2C=CC(=O)[N-]C2=O)[C@H](O)[C@@H]1O[P@@](=O)(O)OCC,CCOCO[P@](=O)(O)OC[C@H]1O[C@@H]([C@@H]2C=CC(=O)NC2=O)[C@H]([O-])[C@@H]1O[P@@](=O)([O-])OCC,CCOCO[P@](=O)([O-])OC[C@H]1O[C@@H]([C@@H]2C=CC(=O)NC2=O)[C@H](O)[C@@H]1O[P@@](=O)([O-])OCC,CCOCO[P@](=O)([O-])OC[C@H]1O[C@@H]([C@@H]2C=CC(=O)NC2=O)[C@H]([O-])[C@@H]1O[P@@](=O)(O)OCC,CCOCO[P@](=O)(O)OC[C@H]1O[C@@H]([c-]2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O[P@@](=O)([O-])OCC,CCOCO[P@](=O)(O)OC[C@H]1O[C@@H]([C@@H]2C=CC(=O)[N-]C2=O)[C@H](O)[C@@H]1O[P@@](=O)([O-])OCC	CCOCO[P@](=O)(O)OC[C@H]1O[C@@H]([C@@H]2C=CC(=O)[N-]C2=O)[C@H]([O-])[C@@H]1O[P@@](=O)([O-])OCC,CCOCO[P@](=O)(O)OC[C@H]1O[C@@H]([c-]2ccc(=O)[nH]c2=O)[C@H]([O-])[C@@H]1O[P@@](=O)([O-])OCC,CCOCO[P@](=O)(O)OC[C@H]1O[C@@H]([c-]2ccc(=O)[n-]c2=O)[C@H]([O-])[C@@H]1O[P@@](=O)(O)OCC,CCOCO[P@](=O)([O-])OC[C@H]1O[C@@H]([c-]2ccc(=O)[n-]c2=O)[C@H](O)[C@@H]1O[P@@](=O)(O)OCC,CCOCO[P@](=O)([O-])OC[C@H]1O[C@@H]([c-]2ccc(=O)[nH]c2=O)[C@H]([O-])[C@@H]1O[P@@](=O)(O)OCC,CCOCO[P@](=O)([O-])OC[C@H]1O[C@@H]([C@@H]2C=CC(=O)[N-]C2=O)[C@H](O)[C@@H]1O[P@@](=O)([O-])OCC,CCOCO[P@](=O)(O)OC[C@H]1O[C@@H]([c-]2ccc(=O)[n-]c2=O)[C@H](O)[C@@H]1O[P@@](=O)([O-])OCC,CCOCO[P@](=O)([O-])OC[C@H]1O[C@@H]([C@@H]2C=CC(=O)[N-]C2=O)[C@H]([O-])[C@@H]1O[P@@](=O)(O)OCC,CCOCO[P@](=O)([O-])OC[C@H]1O[C@@H]([c-]2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O[P@@](=O)([O-])OCC,CCOCO[P@](=O)([O-])OC[C@H]1O[C@@H]([C@@H]2C=CC(=O)NC2=O)[C@H]([O-])[C@@H]1O[P@@](=O)([O-])OCC	mol30122	CCOCOP(=O)(O)OC[C@H]1O[C@@H](C2C=CC(=O)NC2=O)[C@H](O)[C@@H]1OP(=O)(O)OCC
4.25	AttenGpKa training set	-1	-2	CCOCO[P@](=O)(O)OC[C@H]1O[C@@H](n2ccc([NH-])nc2=O)[C@H](O)[C@@H]1O[P@@](=O)(O)OCC,CCOCO[P@](=O)([O-])OC[C@H]1O[C@@H](n2ccc([NH3+])nc2=O)[C@H](O)[C@@H]1O[P@@](=O)([O-])OCC,CCOCO[P@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)[nH+]c2=O)[C@H](O)[C@@H]1O[P@@](=O)([O-])OCC,CCOCO[P@](=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H]([O-])[C@@H]1O[P@@](=O)(O)OCC,CCOCO[P@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O[P@@](=O)(O)OCC,CCOCO[P@](=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O[P@@](=O)([O-])OCC	CCOCO[P@](=O)(O)OC[C@H]1O[C@@H](n2ccc([NH-])nc2=O)[C@H](O)[C@@H]1O[P@@](=O)([O-])OCC,CCOCO[P@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O[P@@](=O)([O-])OCC,CCOCO[P@](=O)([O-])OC[C@H]1O[C@@H](n2ccc([NH-])nc2=O)[C@H](O)[C@@H]1O[P@@](=O)(O)OCC,CCOCO[P@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H]([O-])[C@@H]1O[P@@](=O)(O)OCC,CCOCO[P@](=O)(O)OC[C@H]1O[C@@H](n2ccc([NH-])nc2=O)[C@H]([O-])[C@@H]1O[P@@](=O)(O)OCC,CCOCO[P@](=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H]([O-])[C@@H]1O[P@@](=O)([O-])OCC	mol30123	CCOCOP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)(O)OCC
11.19	AttenGpKa training set	1	0	CO[C@@]1(C(F)(F)F)[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)[NH+]1CCC[C@@H]21,CO[C@@]1(C(F)(F)F)[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(N)=[NH2+])cc1)N1CCC[C@@H]21	CO[C@@]1(C(F)(F)F)[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)N1CCC[C@@H]21	mol341	CO[C@@]1(C(F)(F)F)[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)N1CCC[C@@H]21
5.16	AttenGpKa training set	2	1	CO[C@@]1(C(F)(F)F)[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(N)=[NH2+])cc1)[NH+]1CCC[C@@H]21	CO[C@@]1(C(F)(F)F)[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)[NH+]1CCC[C@@H]21,CO[C@@]1(C(F)(F)F)[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(N)=[NH2+])cc1)N1CCC[C@@H]21	mol341	CO[C@@]1(C(F)(F)F)[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)N1CCC[C@@H]21
5.2	AttenGpKa training set	2	1	CO[C@@]1(C(F)(F)F)[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(N)=[NH2+])cc1)[NH+]1CCC[C@@H]21	CO[C@@]1(C(F)(F)F)[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)[NH+]1CCC[C@@H]21,CO[C@@]1(C(F)(F)F)[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(N)=[NH2+])cc1)N1CCC[C@@H]21	mol341	CO[C@@]1(C(F)(F)F)[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)N1CCC[C@@H]21
4.88	AttenGpKa training set	2	1	CO[C@]1(C(F)(F)F)[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(N)=[NH2+])cc1)[NH+]1CCC[C@@H]21	CO[C@]1(C(F)(F)F)[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(N)=[NH2+])cc1)N1CCC[C@@H]21,CO[C@]1(C(F)(F)F)[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)[NH+]1CCC[C@@H]21	mol342	CO[C@]1(C(F)(F)F)[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)N1CCC[C@@H]21
6.02	AttenGpKa training set	1	0	Nc1ccc(-c2nc3cc4[nH+]c(-c5ccc(N)cc5)n(-c5ccccc5)c4cc3n2-c2ccccc2)cc1,Nc1ccc(-c2nc3cc4nc(-c5ccc([NH3+])cc5)n(-c5ccccc5)c4cc3n2-c2ccccc2)cc1	Nc1ccc(-c2nc3cc4nc(-c5ccc(N)cc5)n(-c5ccccc5)c4cc3n2-c2ccccc2)cc1	mol30124	Nc1ccc(-c2nc3cc4nc(-c5ccc(N)cc5)n(-c5ccccc5)c4cc3n2-c2ccccc2)cc1
4.61	AttenGpKa training set	2	1	[NH3+]c1ccc(-c2nc3cc4nc(-c5ccc([NH3+])cc5)n(-c5ccccc5)c4cc3n2-c2ccccc2)cc1,Nc1ccc(-c2[nH+]c3cc4nc(-c5ccc([NH3+])cc5)n(-c5ccccc5)c4cc3n2-c2ccccc2)cc1,Nc1ccc(-c2nc3cc4[nH+]c(-c5ccc([NH3+])cc5)n(-c5ccccc5)c4cc3n2-c2ccccc2)cc1,Nc1ccc(-c2[nH+]c3cc4[nH+]c(-c5ccc(N)cc5)n(-c5ccccc5)c4cc3n2-c2ccccc2)cc1	Nc1ccc(-c2nc3cc4[nH+]c(-c5ccc(N)cc5)n(-c5ccccc5)c4cc3n2-c2ccccc2)cc1,Nc1ccc(-c2nc3cc4nc(-c5ccc([NH3+])cc5)n(-c5ccccc5)c4cc3n2-c2ccccc2)cc1	mol30124	Nc1ccc(-c2nc3cc4nc(-c5ccc(N)cc5)n(-c5ccccc5)c4cc3n2-c2ccccc2)cc1
4.88	AttenGpKa training set	2	1	Nc1cccc(-c2[nH+]c3cc4[nH+]c(-c5cccc(N)c5)n(-c5ccccc5)c4cc3n2-c2ccccc2)c1,Nc1cccc(-c2nc3cc4[nH+]c(-c5cccc([NH3+])c5)n(-c5ccccc5)c4cc3n2-c2ccccc2)c1,Nc1cccc(-c2[nH+]c3cc4nc(-c5cccc([NH3+])c5)n(-c5ccccc5)c4cc3n2-c2ccccc2)c1,[NH3+]c1cccc(-c2nc3cc4nc(-c5cccc([NH3+])c5)n(-c5ccccc5)c4cc3n2-c2ccccc2)c1	Nc1cccc(-c2nc3cc4[nH+]c(-c5cccc(N)c5)n(-c5ccccc5)c4cc3n2-c2ccccc2)c1,Nc1cccc(-c2nc3cc4nc(-c5cccc([NH3+])c5)n(-c5ccccc5)c4cc3n2-c2ccccc2)c1	mol30125	Nc1cccc(-c2nc3cc4nc(-c5cccc(N)c5)n(-c5ccccc5)c4cc3n2-c2ccccc2)c1
4.08	AttenGpKa training set	4	3	[NH3+]c1cccc(-c2[nH+]c3cc4[nH+]c(-c5cccc([NH3+])c5)n(-c5ccccc5)c4cc3n2-c2ccccc2)c1	[NH3+]c1cccc(-c2nc3cc4[nH+]c(-c5cccc([NH3+])c5)n(-c5ccccc5)c4cc3n2-c2ccccc2)c1,Nc1cccc(-c2[nH+]c3cc4[nH+]c(-c5cccc([NH3+])c5)n(-c5ccccc5)c4cc3n2-c2ccccc2)c1	mol30125	Nc1cccc(-c2nc3cc4nc(-c5cccc(N)c5)n(-c5ccccc5)c4cc3n2-c2ccccc2)c1
5.3	AttenGpKa training set	0	-1	COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1	COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)[N-]C(=O)NC2CCCCC2)cc1	mol613	COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1
1.76	AttenGpKa training set	1	0	COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O	COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1[O-],COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]([O-])[C@H]2O)cc(OC)c1O,COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[O-])cc(OC)c1O,COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]2O)cc(OC)c1O,COc1cc(-c2[o+]c3cc([O-])cc(O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](C[O-])[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,COc1cc(-c2[o+]c3cc(O)cc([O-])c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O	mol30126	COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O
5.36	AttenGpKa training set	0	-1	COc1cc(-c2oc3cc(=O)cc(O)c-3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O	COc1cc(-c2oc3cc(=O)cc([O-])c-3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,COc1cc(-c2oc3cc(=O)cc(O)c-3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[O-])cc(OC)c1O,COc1cc(-c2oc3cc(=O)cc(O)c-3cc2O[C@@H]2O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]2O)cc(OC)c1O,COc1cc(-c2oc3cc(=O)cc(O)c-3cc2O[C@@H]2O[C@H](C[O-])[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,COc1cc(-c2oc3cc(=O)cc(O)c-3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]([O-])[C@H]2O)cc(OC)c1O,COc1cc(-c2oc3cc(=O)cc(O)c-3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1[O-]	mol30127	COc1cc(-c2oc3cc(=O)cc(O)c-3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O
8.39	AttenGpKa training set	0	-1	COc1cc(-c2oc3cc(=O)cc(O)c-3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O	COc1cc(-c2oc3cc(=O)cc([O-])c-3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,COc1cc(-c2oc3cc(=O)cc(O)c-3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[O-])cc(OC)c1O,COc1cc(-c2oc3cc(=O)cc(O)c-3cc2O[C@@H]2O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]2O)cc(OC)c1O,COc1cc(-c2oc3cc(=O)cc(O)c-3cc2O[C@@H]2O[C@H](C[O-])[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,COc1cc(-c2oc3cc(=O)cc(O)c-3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]([O-])[C@H]2O)cc(OC)c1O,COc1cc(-c2oc3cc(=O)cc(O)c-3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1[O-]	mol30127	COc1cc(-c2oc3cc(=O)cc(O)c-3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O
5.99	AttenGpKa training set	0	-1	COc1cc(C(=O)[C@@H](/C=C2\CC=C(O)C=C2O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O	COc1cc(C(=O)[C@@H](/C=C2\CC=C(O)C=C2O)O[C@@H]2O[C@H](C[O-])[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,COc1cc(C(=O)[C-](/C=C2\CC=C(O)C=C2O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,COc1cc(C(=O)[C@@H](/C=C2\CC=C(O)C=C2O)O[C@@H]2O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]2O)cc(OC)c1O,COc1cc(C(=O)[C@@H](/C=C2\CC=C(O)C=C2O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1[O-],COc1cc(C(=O)[C@@H](/C=C2\CC=C(O)C=C2O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[O-])cc(OC)c1O,COc1cc(C(=O)[C@@H](/C=C2\CC=C(O)C=C2[O-])O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,COc1cc(C(=O)[C@@H](/C=C2\CC=C(O)C=C2O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]([O-])[C@H]2O)cc(OC)c1O	mol30128	COc1cc(C(=O)C(/C=C2\CC=C(O)C=C2O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O
4.64	AttenGpKa training set	1	0	CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H]([OH2+])[C@H](C)O2)C1)C(=O)c1ccccc1C3=O,CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O,CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=[OH+])c1ccccc1C3=O,CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=[OH+],CC(=[OH+])[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O,CC(=O)[C@]1([OH2+])Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O	CC(=O)[C@]1(O)Cc2c([O-])c3c(c(O)c2[C@@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O,CC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O,CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O	mol30129	CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](OC2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O
5.34	AttenGpKa training set	0	-1	COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(O)(O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O	COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(O)(O)[C@@H]4O)ccc3O[C@@H]2C[O-])ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc([O-])c5C(O)(O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C([O-])(O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(O)(O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(O)(O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(O)(O)[C@@H]4[O-])ccc3O[C@@H]2CO)ccc1O	mol30130	COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(O)(O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O
11.0	AttenGpKa training set	-4	-5	Cc1cc(O)c2c(=O)c3c([O-])cc([O-])c4c5c(O)cc([O-])c6c(=O)c7c([O-])cc(C)c8c1c2c(c34)c(c78)c65,Cc1cc([O-])c2c(=O)c3c(O)cc([O-])c4c5c(O)cc([O-])c6c(=O)c7c([O-])cc(C)c8c1c2c(c34)c(c78)c65,Cc1cc([O-])c2c(=O)c3c(O)cc([O-])c4c5c([O-])cc(O)c6c(=O)c7c([O-])cc(C)c8c1c2c(c34)c(c78)c65,Cc1cc(O)c2c(=O)c3c([O-])cc([O-])c4c5c([O-])cc(O)c6c(=O)c7c([O-])cc(C)c8c1c2c(c34)c(c78)c65,Cc1cc([O-])c2c(=O)c3c([O-])cc([O-])c4c5c(O)cc(O)c6c(=O)c7c([O-])cc(C)c8c1c2c(c34)c(c78)c65,Cc1cc([O-])c2c(=O)c3c([O-])cc(O)c4c5c(O)cc([O-])c6c(=O)c7c([O-])cc(C)c8c1c2c(c34)c(c78)c65,Cc1cc([O-])c2c(=O)c3c([O-])cc([O-])c4c5c(O)cc([O-])c6c(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c65,Cc1cc(O)c2c(=O)c3c([O-])cc([O-])c4c5c([O-])cc([O-])c6c(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c65,Cc1cc([O-])c2c(=O)c3c([O-])cc([O-])c4c5c([O-])cc(O)c6c(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c65	Cc1cc([O-])c2c(=O)c3c([O-])cc([O-])c4c5c([O-])cc([O-])c6c(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c65,Cc1cc([O-])c2c(=O)c3c([O-])cc([O-])c4c5c(O)cc([O-])c6c(=O)c7c([O-])cc(C)c8c1c2c(c34)c(c78)c65,Cc1cc([O-])c2c(=O)c3c([O-])cc([O-])c4c5c([O-])cc(O)c6c(=O)c7c([O-])cc(C)c8c1c2c(c34)c(c78)c65	mol30133	Cc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c65
14.0	AttenGpKa training set	-4	-5	Cc1cc(O)c2c(=O)c3c([O-])cc([O-])c4c5c(O)cc([O-])c6c(=O)c7c([O-])cc(C)c8c1c2c(c34)c(c78)c65,Cc1cc([O-])c2c(=O)c3c(O)cc([O-])c4c5c(O)cc([O-])c6c(=O)c7c([O-])cc(C)c8c1c2c(c34)c(c78)c65,Cc1cc([O-])c2c(=O)c3c(O)cc([O-])c4c5c([O-])cc(O)c6c(=O)c7c([O-])cc(C)c8c1c2c(c34)c(c78)c65,Cc1cc(O)c2c(=O)c3c([O-])cc([O-])c4c5c([O-])cc(O)c6c(=O)c7c([O-])cc(C)c8c1c2c(c34)c(c78)c65,Cc1cc([O-])c2c(=O)c3c([O-])cc([O-])c4c5c(O)cc(O)c6c(=O)c7c([O-])cc(C)c8c1c2c(c34)c(c78)c65,Cc1cc([O-])c2c(=O)c3c([O-])cc(O)c4c5c(O)cc([O-])c6c(=O)c7c([O-])cc(C)c8c1c2c(c34)c(c78)c65,Cc1cc([O-])c2c(=O)c3c([O-])cc([O-])c4c5c(O)cc([O-])c6c(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c65,Cc1cc(O)c2c(=O)c3c([O-])cc([O-])c4c5c([O-])cc([O-])c6c(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c65,Cc1cc([O-])c2c(=O)c3c([O-])cc([O-])c4c5c([O-])cc(O)c6c(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c65	Cc1cc([O-])c2c(=O)c3c([O-])cc([O-])c4c5c([O-])cc([O-])c6c(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c65,Cc1cc([O-])c2c(=O)c3c([O-])cc([O-])c4c5c(O)cc([O-])c6c(=O)c7c([O-])cc(C)c8c1c2c(c34)c(c78)c65,Cc1cc([O-])c2c(=O)c3c([O-])cc([O-])c4c5c([O-])cc(O)c6c(=O)c7c([O-])cc(C)c8c1c2c(c34)c(c78)c65	mol30133	Cc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c65
9.77	AttenGpKa training set	-2	-3	CCOCO[P@@](=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[n-]c2=O)[C@H]([O-])[C@@H]1O[P@](=O)(O)OCC,CCOCO[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@H]([O-])[C@@H]1O[P@](=O)(O)OCC,CCOCO[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cc(C)c(=O)[n-]c2=O)[C@H](O)[C@@H]1O[P@](=O)(O)OCC,CCOCO[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O[P@](=O)([O-])OCC,CCOCO[P@@](=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[n-]c2=O)[C@H](O)[C@@H]1O[P@](=O)([O-])OCC,CCOCO[P@@](=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@H]([O-])[C@@H]1O[P@](=O)([O-])OCC	CCOCO[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cc(C)c(=O)[n-]c2=O)[C@H]([O-])[C@@H]1O[P@](=O)(O)OCC,CCOCO[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@H]([O-])[C@@H]1O[P@](=O)([O-])OCC,CCOCO[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cc(C)c(=O)[n-]c2=O)[C@H](O)[C@@H]1O[P@](=O)([O-])OCC,CCOCO[P@@](=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[n-]c2=O)[C@H]([O-])[C@@H]1O[P@](=O)([O-])OCC	mol30134	CCOCOP(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H]1OP(=O)(O)OCC
6.2	AttenGpKa training set	1	0	OCCN(CCO)c1nc([NH+]2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1,OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CC[OH2+])nc(N3CCCCC3)c2n1,OCCN(CCO)c1nc(N2CCCCC2)c2[nH+]c(N(CCO)CCO)nc(N3CCCCC3)c2n1,OCCN(CCO)c1nc(N2CCCCC2)c2nc([NH+](CCO)CCO)nc(N3CCCCC3)c2n1,OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)[nH+]c(N3CCCCC3)c2n1	OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1	mol30135	OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
7.2	AttenGpKa training set	-3	-4	O=P([O-])([O-])O[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])nc[nH+]c32)[C@H](O)[C@@H]1O,O=P([O-])([O-])O[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2c[nH+]c3c([O-])nc[nH+]c32)[C@H](O)[C@@H]1O,O=P([O-])(O)O[P@](=O)([O-])O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1[O-],O=P([O-])([O-])O[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,O=P([O-])(O)O[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1[O-],O=P([O-])(O)O[P@](=O)([O-])O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H]([O-])[C@@H]1O,O=P(O)(O)O[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H]([O-])[C@@H]1[O-],O=P([O-])(O)O[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H]([O-])[C@@H]1[O-],O=P([O-])([O-])O[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2c[nH+]c3c(O)ncnc32)[C@H](O)[C@@H]1O,O=P(O)(O)O[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1[O-],O=P(O)(O)O[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H]([O-])[C@@H]1[O-],O=P(O)(O)O[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H]([O-])[C@@H]1O,O=P([O-])([O-])O[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1[O-],O=P(O)(O)O[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])O[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(O)nc[nH+]c32)[C@H](O)[C@@H]1O,O=P(O)(O)O[P@](=O)([O-])O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H]([O-])[C@@H]1[O-],O=P([O-])(O)O[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H]([O-])[C@@H]1O,O=P([O-])([O-])O[P@](=O)([O-])O[P@@](=O)(O)OC[C@H]1O[C@@H](n2c[nH+]c3c([O-])ncnc32)[C@H](O)[C@@H]1O,O=P([O-])(O)O[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1[O-],O=P([O-])(O)O[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])nc[nH+]c32)[C@H](O)[C@@H]1O,O=P([O-])(O)O[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H]([O-])[C@@H]1O,O=P([O-])(O)O[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1O,O=P(O)(O)O[P@](=O)([O-])O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1[O-],O=P([O-])([O-])O[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(O)[nH+]cnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])O[P@](=O)([O-])O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])O[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H]([O-])[C@@H]1O,O=P(O)(O)O[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1[O-],O=P([O-])(O)O[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])O[P@](=O)([O-])O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([O-])nc[nH+]c32)[C@H](O)[C@@H]1O,O=P(O)(O)O[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H]([O-])[C@@H]1O,O=P([O-])(O)O[P@](=O)([O-])O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])O[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1O	O=P(O)(O)O[P@](=O)([O-])O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H]([O-])[C@@H]1[O-],O=P([O-])(O)O[P@](=O)([O-])O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H]([O-])[C@@H]1O,O=P([O-])([O-])O[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1[O-],O=P([O-])(O)O[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H]([O-])[C@@H]1O,O=P([O-])([O-])O[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1O,O=P([O-])(O)O[P@](=O)([O-])O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H]([O-])[C@@H]1[O-],O=P([O-])(O)O[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H]([O-])[C@@H]1O,O=P([O-])([O-])O[P@](=O)([O-])O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1[O-],O=P([O-])(O)O[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1[O-],O=P([O-])(O)O[P@](=O)([O-])O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1[O-],O=P(O)(O)O[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H]([O-])[C@@H]1[O-],O=P([O-])(O)O[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H]([O-])[C@@H]1[O-],O=P([O-])([O-])O[P@](=O)([O-])O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H]([O-])[C@@H]1O,O=P(O)(O)O[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1[O-],O=P([O-])([O-])O[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H]([O-])[C@@H]1[O-],O=P([O-])([O-])O[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H]([O-])[C@@H]1O,O=P([O-])([O-])O[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H]([O-])[C@@H]1O,O=P(O)(O)O[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H]([O-])[C@@H]1O,O=P([O-])(O)O[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H]([O-])[C@@H]1[O-],O=P([O-])(O)O[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1[O-],O=P([O-])([O-])O[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])nc[nH+]c32)[C@H](O)[C@@H]1O,O=P([O-])([O-])O[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2c[nH+]c3c([O-])ncnc32)[C@H](O)[C@@H]1O,O=P(O)(O)O[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H]([O-])[C@@H]1[O-],O=P([O-])([O-])O[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])O[P@](=O)([O-])O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])O[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1[O-],O=P([O-])(O)O[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1O	mol30136	O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1OC(n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O
9.5	AttenGpKa training set	-4	-5	O=P(O)(O)O[P@](=O)([O-])O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H]([O-])[C@@H]1[O-],O=P([O-])(O)O[P@](=O)([O-])O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H]([O-])[C@@H]1O,O=P([O-])([O-])O[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1[O-],O=P([O-])(O)O[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H]([O-])[C@@H]1O,O=P([O-])([O-])O[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1O,O=P([O-])(O)O[P@](=O)([O-])O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H]([O-])[C@@H]1[O-],O=P([O-])(O)O[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H]([O-])[C@@H]1O,O=P([O-])([O-])O[P@](=O)([O-])O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1[O-],O=P([O-])(O)O[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1[O-],O=P([O-])(O)O[P@](=O)([O-])O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1[O-],O=P(O)(O)O[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H]([O-])[C@@H]1[O-],O=P([O-])(O)O[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H]([O-])[C@@H]1[O-],O=P([O-])([O-])O[P@](=O)([O-])O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H]([O-])[C@@H]1O,O=P(O)(O)O[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1[O-],O=P([O-])([O-])O[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H]([O-])[C@@H]1[O-],O=P([O-])([O-])O[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H]([O-])[C@@H]1O,O=P([O-])([O-])O[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H]([O-])[C@@H]1O,O=P(O)(O)O[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H]([O-])[C@@H]1O,O=P([O-])(O)O[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H]([O-])[C@@H]1[O-],O=P([O-])(O)O[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1[O-],O=P([O-])([O-])O[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])nc[nH+]c32)[C@H](O)[C@@H]1O,O=P([O-])([O-])O[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2c[nH+]c3c([O-])ncnc32)[C@H](O)[C@@H]1O,O=P(O)(O)O[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H]([O-])[C@@H]1[O-],O=P([O-])([O-])O[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])O[P@](=O)([O-])O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])O[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1[O-],O=P([O-])(O)O[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1O	O=P([O-])(O)O[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H]([O-])[C@@H]1O,O=P([O-])([O-])O[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H]([O-])[C@@H]1O,O=P([O-])([O-])O[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H]([O-])[C@@H]1O,O=P([O-])(O)O[P@](=O)([O-])O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H]([O-])[C@@H]1[O-],O=P([O-])([O-])O[P@](=O)([O-])O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H]([O-])[C@@H]1O,O=P([O-])([O-])O[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1[O-],O=P([O-])(O)O[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1[O-],O=P([O-])([O-])O[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1[O-],O=P(O)(O)O[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H]([O-])[C@@H]1[O-],O=P([O-])([O-])O[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H]([O-])[C@@H]1[O-],O=P([O-])([O-])O[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H]([O-])[C@@H]1[O-],O=P([O-])([O-])O[P@](=O)([O-])O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1[O-],O=P([O-])([O-])O[P@](=O)([O-])O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H]([O-])[C@@H]1[O-],O=P([O-])([O-])O[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1O,O=P([O-])(O)O[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H]([O-])[C@@H]1[O-],O=P([O-])(O)O[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H]([O-])[C@@H]1[O-]	mol30136	O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1OC(n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O
6.3	AttenGpKa training set	1	0	CC(=O)N[C@@H](CCCC/N=C/C=C/[NH2+]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1C)C(=O)O,CC(=O)N[C@@H](CCCC/N=C/C=C/[NH2+]c1[nH+]c2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1C)C(=O)[O-],CC(=O)N[C@@H](CCCC/N=C/C=C/Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=[OH+])n1C)C(=O)O,CC(=O)N[C@@H](CCCC/[NH+]=C/C=C/Nc1nc2c([nH+]cn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1C)C(=O)[O-],CC(=O)N[C@@H](CCCC/[NH+]=C/C=C/Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1C)C(=O)O,CC(=O)N[C@@H](CCCC/N=C/C=C/Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1C)C(O)=[OH+],CC(=O)N[C@@H](CCCC/N=C/C=C/Nc1[nH+]c2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1C)C(=O)O,CC(=O)N[C@@H](CCCC/N=C/C=C/Nc1nc2c([nH+]cn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1C)C(=O)O,CC(=O)N[C@@H](CCCC/N=C/C=C/[NH2+]c1nc2c([nH+]cn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1C)C(=O)[O-],CC(=O)N[C@@H](CCCC/N=C/C=C/Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](C[OH2+])O2)c(=O)n1C)C(=O)O,CC(=[OH+])N[C@@H](CCCC/N=C/C=C/Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1C)C(=O)O,CC(=O)N[C@@H](CCCC/[NH+]=C/C=C/[NH2+]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1C)C(=O)[O-],CC(=O)N[C@@H](CCCC/[NH+]=C/C=C/Nc1[nH+]c2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1C)C(=O)[O-],CC(=O)N[C@@H](CCCC/N=C/C=C/Nc1nc2c(ncn2[C@H]2C[C@H]([OH2+])[C@@H](CO)O2)c(=O)n1C)C(=O)O,CC(=O)N[C@@H](CCCC/N=C/C=C/Nc1[nH+]c2c([nH+]cn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1C)C(=O)[O-]	CC(=O)N[C@@H](CCCC/N=C/C=C/Nc1[nH+]c2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1C)C(=O)[O-],CC(=O)N[C@@H](CCCC/N=C/C=C/Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1C)C(=O)O,CC(=O)N[C@@H](CCCC/N=C/C=C/[NH2+]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1C)C(=O)[O-],CC(=O)N[C@@H](CCCC/N=C/C=C/Nc1nc2c([nH+]cn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1C)C(=O)[O-],CC(=O)N[C@@H](CCCC/[NH+]=C/C=C/Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1C)C(=O)[O-]	mol30137	CC(=O)NC(CCCC/N=C/C=C/Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1C)C(=O)O
4.4	AttenGpKa training set	-1	-2	Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O	mol5501	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
6.74	AttenGpKa training set	-3	-4	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol5501	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
9.4	AttenGpKa training set	-2	-3	COc1cc(C2=C(O[C@@H]3O[C@H](C[O-])[C@@H]([O-])[C@H](O)[C@H]3O)C=C3C(O)=CC(O)=C[C@@]3(O)O2)cc(OC)c1O,COc1cc(C2=C(O[C@@H]3O[C@H](C[O-])[C@@H](O)[C@H]([O-])[C@H]3O)C=C3C(O)=CC(O)=C[C@@]3(O)O2)cc(OC)c1O,COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H]([O-])[C@H]([O-])[C@H]3O)C=C3C(O)=CC(O)=C[C@@]3(O)O2)cc(OC)c1O,COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3[O-])C=C3C([O-])=CC(O)=C[C@@]3(O)O2)cc(OC)c1O,COc1cc(C2=C(O[C@@H]3O[C@H](C[O-])[C@@H](O)[C@H](O)[C@H]3O)C=C3C(O)=CC(O)=C[C@@]3(O)O2)cc(OC)c1[O-],COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]3[O-])C=C3C(O)=CC(O)=C[C@@]3(O)O2)cc(OC)c1O,COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]3O)C=C3C([O-])=CC(O)=C[C@@]3(O)O2)cc(OC)c1O,COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]([O-])[C@H]3O)C=C3C(O)=CC(O)=C[C@@]3(O)O2)cc(OC)c1[O-],COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C3C(O)=CC(O)=C[C@@]3([O-])O2)cc(OC)c1[O-],COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]3O)C=C3C(O)=CC(O)=C[C@@]3(O)O2)cc(OC)c1[O-],COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]([O-])[C@H]3O)C=C3C([O-])=CC(O)=C[C@@]3(O)O2)cc(OC)c1O,COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C3C([O-])=CC(O)=C[C@@]3([O-])O2)cc(OC)c1O,COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]([O-])[C@H]3O)C=C3C(O)=CC(O)=C[C@@]3([O-])O2)cc(OC)c1O,COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C3C([O-])=CC(O)=C[C@@]3(O)O2)cc(OC)c1[O-],COc1cc(C2=C(O[C@@H]3O[C@H](C[O-])[C@@H](O)[C@H](O)[C@H]3[O-])C=C3C(O)=CC(O)=C[C@@]3(O)O2)cc(OC)c1O,COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]([O-])[C@H]3[O-])C=C3C(O)=CC(O)=C[C@@]3(O)O2)cc(OC)c1O,COc1cc(C2=C(O[C@@H]3O[C@H](C[O-])[C@@H](O)[C@H](O)[C@H]3O)C=C3C(O)=CC(O)=C[C@@]3([O-])O2)cc(OC)c1O,COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]3O)C=C3C(O)=CC(O)=C[C@@]3([O-])O2)cc(OC)c1O,COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3[O-])C=C3C(O)=CC(O)=C[C@@]3([O-])O2)cc(OC)c1O,COc1cc(C2=C(O[C@@H]3O[C@H](C[O-])[C@@H](O)[C@H](O)[C@H]3O)C=C3C([O-])=CC(O)=C[C@@]3(O)O2)cc(OC)c1O,COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3[O-])C=C3C(O)=CC(O)=C[C@@]3(O)O2)cc(OC)c1[O-]	COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]([O-])[C@H]3[O-])C=C3C(O)=CC(O)=C[C@@]3([O-])O2)cc(OC)c1O,COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]3[O-])C=C3C([O-])=CC(O)=C[C@@]3(O)O2)cc(OC)c1O,COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H]([O-])[C@H]([O-])[C@H]3O)C=C3C([O-])=CC(O)=C[C@@]3(O)O2)cc(OC)c1O,COc1cc(C2=C(O[C@@H]3O[C@H](C[O-])[C@@H](O)[C@H](O)[C@H]3[O-])C=C3C([O-])=CC(O)=C[C@@]3(O)O2)cc(OC)c1O,COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]([O-])[C@H]3O)C=C3C([O-])=CC(O)=C[C@@]3([O-])O2)cc(OC)c1O,COc1cc(C2=C(O[C@@H]3O[C@H](C[O-])[C@@H](O)[C@H](O)[C@H]3[O-])C=C3C(O)=CC(O)=C[C@@]3([O-])O2)cc(OC)c1O,COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]3O)C=C3C([O-])=CC(O)=C[C@@]3([O-])O2)cc(OC)c1O,COc1cc(C2=C(O[C@@H]3O[C@H](C[O-])[C@@H]([O-])[C@H](O)[C@H]3O)C=C3C(O)=CC(O)=C[C@@]3(O)O2)cc(OC)c1[O-],COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]([O-])[C@H]3O)C=C3C([O-])=CC(O)=C[C@@]3(O)O2)cc(OC)c1[O-],COc1cc(C2=C(O[C@@H]3O[C@H](C[O-])[C@@H]([O-])[C@H](O)[C@H]3[O-])C=C3C(O)=CC(O)=C[C@@]3(O)O2)cc(OC)c1O,COc1cc(C2=C(O[C@@H]3O[C@H](C[O-])[C@@H](O)[C@H](O)[C@H]3O)C=C3C([O-])=CC(O)=C[C@@]3([O-])O2)cc(OC)c1O,COc1cc(C2=C(O[C@@H]3O[C@H](C[O-])[C@@H]([O-])[C@H](O)[C@H]3O)C=C3C(O)=CC(O)=C[C@@]3([O-])O2)cc(OC)c1O,COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H]([O-])[C@H]([O-])[C@H]3O)C=C3C(O)=CC(O)=C[C@@]3(O)O2)cc(OC)c1[O-],COc1cc(C2=C(O[C@@H]3O[C@H](C[O-])[C@@H](O)[C@H](O)[C@H]3[O-])C=C3C(O)=CC(O)=C[C@@]3(O)O2)cc(OC)c1[O-],COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C3C([O-])=CC(O)=C[C@@]3([O-])O2)cc(OC)c1[O-],COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]3O)C=C3C(O)=CC(O)=C[C@@]3([O-])O2)cc(OC)c1[O-],COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H]([O-])[C@H]([O-])[C@H]3[O-])C=C3C(O)=CC(O)=C[C@@]3(O)O2)cc(OC)c1O,COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3[O-])C=C3C([O-])=CC(O)=C[C@@]3(O)O2)cc(OC)c1[O-],COc1cc(C2=C(O[C@@H]3O[C@H](C[O-])[C@@H](O)[C@H]([O-])[C@H]3O)C=C3C([O-])=CC(O)=C[C@@]3(O)O2)cc(OC)c1O,COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]3O)C=C3C([O-])=CC(O)=C[C@@]3(O)O2)cc(OC)c1[O-],COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]3[O-])C=C3C(O)=CC(O)=C[C@@]3([O-])O2)cc(OC)c1O,COc1cc(C2=C(O[C@@H]3O[C@H](C[O-])[C@@H](O)[C@H](O)[C@H]3O)C=C3C([O-])=CC(O)=C[C@@]3(O)O2)cc(OC)c1[O-],COc1cc(C2=C(O[C@@H]3O[C@H](C[O-])[C@@H](O)[C@H]([O-])[C@H]3O)C=C3C(O)=CC(O)=C[C@@]3(O)O2)cc(OC)c1[O-],COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H]([O-])[C@H]([O-])[C@H]3O)C=C3C(O)=CC(O)=C[C@@]3([O-])O2)cc(OC)c1O,COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]([O-])[C@H]3O)C=C3C(O)=CC(O)=C[C@@]3([O-])O2)cc(OC)c1[O-],COc1cc(C2=C(O[C@@H]3O[C@H](C[O-])[C@@H](O)[C@H]([O-])[C@H]3[O-])C=C3C(O)=CC(O)=C[C@@]3(O)O2)cc(OC)c1O,COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3[O-])C=C3C([O-])=CC(O)=C[C@@]3([O-])O2)cc(OC)c1O,COc1cc(C2=C(O[C@@H]3O[C@H](C[O-])[C@@H](O)[C@H]([O-])[C@H]3O)C=C3C(O)=CC(O)=C[C@@]3([O-])O2)cc(OC)c1O,COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]([O-])[C@H]3[O-])C=C3C([O-])=CC(O)=C[C@@]3(O)O2)cc(OC)c1O,COc1cc(C2=C(O[C@@H]3O[C@H](C[O-])[C@@H]([O-])[C@H]([O-])[C@H]3O)C=C3C(O)=CC(O)=C[C@@]3(O)O2)cc(OC)c1O,COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3[O-])C=C3C(O)=CC(O)=C[C@@]3([O-])O2)cc(OC)c1[O-],COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]3[O-])C=C3C(O)=CC(O)=C[C@@]3(O)O2)cc(OC)c1[O-]	mol30138	COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C3C(O)=CC(O)=CC3(O)O2)cc(OC)c1O
3.73	AttenGpKa training set	-1	-2	CCOCO[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)nc[nH+]c32)[C@H](O)[C@@H]1O[P@@](=O)([O-])OCC,CCOCO[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H]([O-])[C@@H]1O[P@@](=O)(O)OCC,CCOCO[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O[P@@](=O)(O)OCC,CCOCO[P@](=O)([O-])OC[C@H]1O[C@@H](n2c[nH+]c3c(N)ncnc32)[C@H](O)[C@@H]1O[P@@](=O)([O-])OCC,CCOCO[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)[nH+]cnc32)[C@H](O)[C@@H]1O[P@@](=O)([O-])OCC,CCOCO[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([NH3+])ncnc32)[C@H](O)[C@@H]1O[P@@](=O)([O-])OCC,CCOCO[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([NH-])ncnc32)[C@H](O)[C@@H]1O[P@@](=O)(O)OCC,CCOCO[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O[P@@](=O)([O-])OCC	CCOCO[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H]([O-])[C@@H]1O[P@@](=O)(O)OCC,CCOCO[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([NH-])ncnc32)[C@H](O)[C@@H]1O[P@@](=O)([O-])OCC,CCOCO[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H]([O-])[C@@H]1O[P@@](=O)([O-])OCC,CCOCO[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([NH-])ncnc32)[C@H]([O-])[C@@H]1O[P@@](=O)(O)OCC,CCOCO[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O[P@@](=O)([O-])OCC,CCOCO[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([NH-])ncnc32)[C@H](O)[C@@H]1O[P@@](=O)(O)OCC	mol30139	CCOCOP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)OCC
3.33	AttenGpKa training set	2	1	CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2([OH2+])C(O)=C3C(=O)c4c(O)cccc4[C@@H]([OH2+])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=[OH+])c4c(O)cccc4[C@@H]([OH2+])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=[OH+])NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H]([OH2+])[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2([OH2+])C(O)=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=[OH+])[C@@]2([OH2+])C(O)=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)NC[NH+]2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=[OH+])c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=[OH+])[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)NC[NH+]2CCCC2)C(=[OH+])[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H]([OH2+])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=[OH+])NC[NH+]2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(=O)NC[NH+]2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=[OH+])[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H]([OH2+])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=[OH+])NCN2CCCC2)C(=O)[C@@]2([OH2+])C(O)=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=[OH+])NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=[OH+])c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(=[OH+])NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=[OH+])c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)NC[NH+]2CCCC2)C(=O)[C@@]2([OH2+])C(O)=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=[OH+])NCN2CCCC2)C(=[OH+])[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2([OH2+])C(O)=C3C(=[OH+])c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)NC[NH+]2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H]([OH2+])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=[OH+])[C@@]2(O)C(O)=C3C(=[OH+])c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12	CN(C)[C@@H]1C(O)=C(C(=[OH+])NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2([OH2+])C(O)=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(=O)NC[NH+]2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H]([OH2+])[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(=O)NC[NH+]2CCCC2)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=[OH+])c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(=O)NC[NH+]2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)NC[NH+]2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=[OH+])[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12	mol30140	CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12
7.16	AttenGpKa training set	0	-1	CN(C)[C@@H]1C(O)=C(C(=O)NC[NH+]2CCCC2)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@H](O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(=O)NC[NH+]2CCCC2)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(=O)NC[NH+]2CCCC2)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(=O)NC[NH+]2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(=O)NC[NH+]2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)NC[NH+]2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@H](O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12	CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(=O)NC[NH+]2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H]([O-])[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(=O)NC[NH+]2CCCC2)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@H](O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)[N-]CN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)NC[NH+]2CCCC2)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@H](O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(=O)NC[NH+]2CCCC2)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12	mol30140	CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12
9.43	AttenGpKa training set	-2	-3	CN(C)[C-]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H]([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)[N-]CN2CCCC2)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@@H]([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)[N-]CN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(=O)[N-]CN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@H]([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(=O)NC[NH+]2CCCC2)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)[N-]CN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H]([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)[N-]CN2CCCC2)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H]([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@H]([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@@H](O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(=O)[N-]CN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(=O)NCN2CCCC2)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12	CN(C)[C@@H]1C([O-])=C(C(=O)[N-]CN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H]([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H]([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(=O)[N-]CN2CCCC2)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@@H]([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(=O)NCN2CCCC2)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@@H]([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(=O)[N-]CN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(=O)[N-]CN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)[N-]CN2CCCC2)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@H]([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c([O-])cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(=O)[N-]CN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H]([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@@H]([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@@H]([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)[N-]CN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@H]([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(=O)NCN2CCCC2)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(=O)[N-]CN2CCCC2)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)[N-]CN2CCCC2)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@H]([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@H]([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(=O)[N-]CN2CCCC2)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)[N-]CN2CCCC2)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)[N-]CN2CCCC2)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@@H]([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@H]([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(=O)NCN2CCCC2)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@H]([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(=O)[N-]CN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@H]([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)[N-]CN2CCCC2)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@@H](O)[C@H]3C[C@@H]12	mol30140	CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12
3.1	AttenGpKa training set	1	0	CO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@@H]12)c1csc(N)n1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@@H]12)c1csc(N)[nH+]1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@@H]12)c1csc([NH3+])n1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3cccc4c3CCC4)CS[C@@H]12)c1csc(N)n1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3cccc4c3CCC4)CS[C@@H]12)c1csc([NH-])n1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@@H]12)c1csc(N)n1,CO/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3cccc4c3CCC4)CS[C@@H]12)c1csc(N)n1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C([CH-][n+]3cccc4c3CCC4)CS[C@@H]12)c1csc(N)n1	mol30141	CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3cccc4c3CCC4)CSC12)c1csc(N)n1
4.45	AttenGpKa training set	1	0	CCCc1[nH+]c2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,CCCc1[nH+]c2c(C)cc(-c3[nH+]c4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1,CCCc1nc2c(C)cc(-c3[nH+]c4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(O)=[OH+])cc1	CCCc1nc2c(C)cc(-c3[nH+]c4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1,CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,CCCc1[nH+]c2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1	mol30142	CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
6.9	AttenGpKa training set	1	0	CN(Cc1ccccc1C(F)(F)F)[C@H]1CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)C[C@@H]1F,C[NH+](Cc1ccccc1C(F)(F)F)[C@H]1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)C[C@@H]1F,CN(Cc1ccccc1C(F)(F)F)[C@H]1CCN(CCCc2c[nH]c3ccc(-n4cn[nH+]c4)cc23)C[C@@H]1F	CN(Cc1ccccc1C(F)(F)F)[C@H]1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)C[C@@H]1F	mol20697	CN(Cc1ccccc1C(F)(F)F)[C@H]1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)C[C@@H]1F
7.7	AttenGpKa training set	1	0	CN(Cc1ccccc1C(F)(F)F)[C@H]1CCN(CCCc2c[nH]c3ccc(-n4cn[nH+]c4)cc23)C[C@H]1F,C[NH+](Cc1ccccc1C(F)(F)F)[C@H]1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)C[C@H]1F,CN(Cc1ccccc1C(F)(F)F)[C@H]1CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)C[C@H]1F	CN(Cc1ccccc1C(F)(F)F)[C@H]1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)C[C@H]1F	mol20699	CN(Cc1ccccc1C(F)(F)F)[C@H]1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)C[C@H]1F
8.0	AttenGpKa training set	1	0	C[NH+](Cc1ccccc1)[C@H]1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)C[C@H]1F,CN(Cc1ccccc1)[C@H]1CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)C[C@H]1F,CN(Cc1ccccc1)[C@H]1CCN(CCCc2c[nH]c3ccc(-n4cn[nH+]c4)cc23)C[C@H]1F	CN(Cc1ccccc1)[C@H]1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)C[C@H]1F	mol20695	CN(Cc1ccccc1)[C@H]1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)C[C@H]1F
5.35	AttenGpKa training set	0	-1	CC(=O)O[C@H]1C[C@@]2(C)[C@H](C[C@@H](O)[C@@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@H]4CC[C@@]32C)/C1=C(/CCC=C(C)C)C(=O)O	CC(=O)O[C@H]1C[C@@]2(C)[C@H](C[C@@H](O)[C@@H]3[C@@]4(C)CC[C@@H]([O-])[C@@H](C)[C@H]4CC[C@@]32C)/C1=C(/CCC=C(C)C)C(=O)O,CC(=O)O[C@H]1C[C@@]2(C)[C@H](C[C@@H]([O-])[C@@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@H]4CC[C@@]32C)/C1=C(/CCC=C(C)C)C(=O)O,CC(=O)O[C@H]1C[C@@]2(C)[C@H](C[C@@H](O)[C@@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@H]4CC[C@@]32C)/C1=C(/CCC=C(C)C)C(=O)[O-]	mol30143	CC(=O)O[C@H]1C[C@@]2(C)[C@H](C[C@@H](O)[C@@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)C4CC[C@@]32C)/C1=C(/CCC=C(C)C)C(=O)O
3.3	AttenGpKa training set	0	-1	[NH3+]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])O)[C@H](O)[C@@H]2O)c(=O)[nH]1,[NH3+]c1[nH]c(=O)c2ncn([C@H]3O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@H](O)[C@@H]3O)c2[nH+]1,[NH3+]c1nc2c([nH+]cn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@H](O)[C@@H]2O)c(=O)[nH]1,[NH3+]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2ncn([C@H]3O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])O)[C@H](O)[C@@H]3O)c2[nH+]1,Nc1nc2c([nH+]cn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]2O)c(=O)[nH]1,[NH3+]c1[nH]c(=O)c2[nH+]cn([C@H]3O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@H](O)[C@@H]3O)c2[nH+]1,Nc1[nH]c(=O)c2[nH+]cn([C@H]3O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@H](O)[C@@H]3O)c2[nH+]1,Nc1[nH]c(=O)c2[nH+]cn([C@H]3O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@H](O)[C@@H]3O)c2[nH+]1,[NH3+]c1nc2c([nH+]cn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@H](O)[C@@H]2O)c(=O)[nH]1,[NH3+]c1[nH]c(=O)c2ncn([C@H]3O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@H](O)[C@@H]3O)c2[nH+]1,Nc1nc2c([nH+]cn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)(O)O)[C@H](O)[C@@H]2O)c(=O)[nH]1,[NH3+]c1[nH]c(=O)c2[nH+]cn([C@H]3O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@H](O)[C@@H]3O)c2[nH+]1,Nc1nc2c([nH+]cn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])O)[C@H](O)[C@@H]2O)c(=O)[nH]1,[NH3+]c1nc2c([nH+]cn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@H](O)[C@@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2[nH+]cn([C@H]3O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@H](O)[C@@H]3O)c2[nH+]1,Nc1[nH]c(=O)c2ncn([C@H]3O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)(O)O)[C@H](O)[C@@H]3O)c2[nH+]1,[NH3+]c1[nH]c(=O)c2ncn([C@H]3O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@H](O)[C@@H]3O)c2[nH+]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2[nH+]cn([C@H]3O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@H](O)[C@@H]3O)c2[nH+]1,[NH3+]c1[nH]c(=O)c2[nH+]cn([C@H]3O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]3O)c2[nH+]1,[NH3+]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)(O)O)[C@H](O)[C@@H]2O)c(=O)[nH]1,[NH3+]c1[nH]c(=O)c2ncn([C@H]3O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@H](O)[C@@H]3O)c2[nH+]1,[NH3+]c1nc2c([nH+]cn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2ncn([C@H]3O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]3O)c2[nH+]1	[NH3+]c1nc2c([nH+]cn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c(=O)[nH]1,[NH3+]c1[nH]c(=O)c2ncn([C@H]3O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]3O)c2[nH+]1,[NH3+]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@H](O)[C@@H]2O)c(=O)[nH]1,[NH3+]c1nc2c([nH+]cn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@H](O)[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)(O)O)[C@H](O)[C@@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2[nH+]cn([C@H]3O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@H](O)[C@@H]3O)c2[nH+]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])O)[C@H](O)[C@@H]2O)c(=O)[nH]1,Nc1nc2c([nH+]cn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@H](O)[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]2O)c(=O)[n-]1,[NH3+]c1nc2c([nH+]cn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@H]([O-])[C@@H]2O)c(=O)[nH]1,[NH3+]c1[nH]c(=O)c2[nH+]cn([C@H]3O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]3O)c2[nH+]1,[NH3+]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2ncn([C@H]3O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@H](O)[C@@H]3O)c2[nH+]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]2[O-])c(=O)[nH]1,[NH3+]c1[nH]c(=O)c2ncn([C@H]3O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@H](O)[C@@H]3O)c2[nH+]1,[NH3+]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@H](O)[C@@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2ncn([C@H]3O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@H](O)[C@@H]3O)c2[nH+]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2ncn([C@H]3O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@H](O)[C@@H]3O)c2[nH+]1,Nc1nc2c([nH+]cn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@H](O)[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]2O)c(=O)[nH]1,[NH3+]c1[nH]c(=O)c2ncn([C@H]3O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@H](O)[C@@H]3O)c2[nH+]1,Nc1[nH]c(=O)c2ncn([C@H]3O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@H](O)[C@@H]3O)c2[nH+]1,Nc1nc2c([nH+]cn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@H](O)[C@@H]2O)c(=O)[nH]1,Nc1nc2c([nH+]cn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2[nH+]cn([C@H]3O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@H](O)[C@@H]3O)c2[nH+]1,Nc1[nH]c(=O)c2[nH+]cn([C@H]3O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]3O)c2[nH+]1,[NH3+]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@H](O)[C@@H]2O)c(=O)[nH]1	mol30144	Nc1nc2c(ncn2[C@H]2O[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]2O)c(=O)[nH]1
6.5	AttenGpKa training set	-3	-4	Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@H]([O-])[C@@H]2[O-])c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@H](O)[C@@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)(O)O)[C@H]([O-])[C@@H]2O)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])O)[C@H](O)[C@@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@H](O)[C@@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@H]([O-])[C@@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])O)[C@H](O)[C@@H]2[O-])c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@H]([O-])[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)(O)O)[C@H](O)[C@@H]2[O-])c(=O)[n-]1,[NH3+]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@H](O)[C@@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@H](O)[C@@H]2O)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@H]([O-])[C@@H]2O)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]2[O-])c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)(O)O)[C@H]([O-])[C@@H]2O)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)(O)O)[C@H](O)[C@@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@H]([O-])[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]2[O-])c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)(O)O)[C@H]([O-])[C@@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]2[O-])c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)(O)O)[C@H]([O-])[C@@H]2O)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@H](O)[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@H]([O-])[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@H]([O-])[C@@H]2O)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])O)[C@H]([O-])[C@@H]2O)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])O)[C@H]([O-])[C@@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@H](O)[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])O)[C@H]([O-])[C@@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])O)[C@H](O)[C@@H]2[O-])c(=O)[n-]1	[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@H](O)[C@@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@H](O)[C@@H]2[O-])c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@H](O)[C@@H]2[O-])c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@H](O)[C@@H]2[O-])c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@H]([O-])[C@@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@H](O)[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@H](O)[C@@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@H](O)[C@@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@H]([O-])[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@H]([O-])[C@@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@H]([O-])[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])O)[C@H]([O-])[C@@H]2[O-])c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@H](O)[C@@H]2O)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)(O)O)[C@H]([O-])[C@@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@H]([O-])[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@H]([O-])[C@@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]2[O-])c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])O)[C@H]([O-])[C@@H]2[O-])c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@H](O)[C@@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@H](O)[C@@H]2[O-])c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@H]([O-])[C@@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])O)[C@H](O)[C@@H]2[O-])c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@H]([O-])[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@H](O)[C@@H]2[O-])c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@H]([O-])[C@@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)(O)O)[C@H](O)[C@@H]2[O-])c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@H]([O-])[C@@H]2[O-])c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@H]([O-])[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)(O)O)[C@H]([O-])[C@@H]2[O-])c(=O)[n-]1	mol30144	Nc1nc2c(ncn2[C@H]2O[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]2O)c(=O)[nH]1
9.3	AttenGpKa training set	-4	-5	[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@H](O)[C@@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@H](O)[C@@H]2[O-])c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@H](O)[C@@H]2[O-])c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@H](O)[C@@H]2[O-])c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@H]([O-])[C@@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@H](O)[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@H](O)[C@@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@H](O)[C@@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@H]([O-])[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@H]([O-])[C@@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@H]([O-])[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])O)[C@H]([O-])[C@@H]2[O-])c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@H](O)[C@@H]2O)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)(O)O)[C@H]([O-])[C@@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@H]([O-])[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@H]([O-])[C@@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]2[O-])c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])O)[C@H]([O-])[C@@H]2[O-])c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@H](O)[C@@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@H](O)[C@@H]2[O-])c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@H]([O-])[C@@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])O)[C@H](O)[C@@H]2[O-])c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@H]([O-])[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@H](O)[C@@H]2[O-])c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@H]([O-])[C@@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)(O)O)[C@H](O)[C@@H]2[O-])c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@H]([O-])[C@@H]2[O-])c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@H]([O-])[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)(O)O)[C@H]([O-])[C@@H]2[O-])c(=O)[n-]1	[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@H](O)[C@@H]2[O-])c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@H]([O-])[C@@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)(O)O)[C@H]([O-])[C@@H]2[O-])c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@H]([O-])[C@@H]2[O-])c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@H]([O-])[C@@H]2[O-])c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@H]([O-])[C@@H]2[O-])c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@H](O)[C@@H]2[O-])c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@H]([O-])[C@@H]2O)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@H]([O-])[C@@H]2[O-])c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]2[O-])c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@H](O)[C@@H]2[O-])c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@H]([O-])[C@@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])O)[C@H]([O-])[C@@H]2[O-])c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@H]([O-])[C@@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@H]([O-])[C@@H]2O)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@H](O)[C@@H]2[O-])c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@H](O)[C@@H]2[O-])c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@H](O)[C@@H]2[O-])c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@H]([O-])[C@@H]2[O-])c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@H]([O-])[C@@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@H]([O-])[C@@H]2O)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@H]([O-])[C@@H]2O)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)(O)O)[C@H]([O-])[C@@H]2[O-])c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@H](O)[C@@H]2[O-])c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@H]([O-])[C@@H]2[O-])c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@H]([O-])[C@@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@H]([O-])[C@@H]2O)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c(=O)[n-]1	mol30144	Nc1nc2c(ncn2[C@H]2O[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]2O)c(=O)[nH]1
9.5	AttenGpKa training set	1	0	Clc1ccc2c(c1Nc1ncnc3cc(OCCC[NH+]4CCCC4)cc(OC4CCOCC4)c13)OCO2,Clc1ccc2c(c1Nc1nc[nH+]c3cc(OCCCN4CCCC4)cc(OC4CCOCC4)c13)OCO2,Clc1ccc2c(c1[NH2+]c1ncnc3cc(OCCCN4CCCC4)cc(OC4CCOCC4)c13)OCO2,Clc1ccc2c(c1Nc1[nH+]cnc3cc(OCCCN4CCCC4)cc(OC4CCOCC4)c13)OCO2	Clc1ccc2c(c1Nc1ncnc3cc(OCCCN4CCCC4)cc(OC4CCOCC4)c13)OCO2	mol18969	Clc1ccc2c(c1Nc1ncnc3cc(OCCCN4CCCC4)cc(OC4CCOCC4)c13)OCO2
9.4	AttenGpKa training set	1	0	CN1CCC(COc2cc(OC3CCOCC3)c3c([NH2+]c4c(Cl)ccc5c4OCO5)ncnc3c2)CC1,C[NH+]1CCC(COc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1,CN1CCC(COc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)[nH+]cnc3c2)CC1,CN1CCC(COc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)nc[nH+]c3c2)CC1	CN1CCC(COc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1	mol30146	CN1CCC(COc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1
4.99	AttenGpKa training set	1	0	COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](N)[C@H]([OH2+])[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=[OH+])C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=[OH+])C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@]([OH2+])(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1,COc1cccc2c1C(=[OH+])c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1	COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1	mol30147	COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3OC1C[C@H](N)[C@H](O)[C@H](C)O1
8.2	AttenGpKa training set	1	0	COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=[OH+])C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=[OH+])C[C@@H]3O[C@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1,COc1cccc2c1C(=[OH+])c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@@H](N)[C@@H]([OH2+])[C@@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@]([OH2+])(C(C)=O)C[C@@H]3O[C@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1	COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1	mol30148	COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)CC3O[C@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1
6.4	AttenGpKa training set	1	0	Cc1ccc(-n2[nH+]c(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1,Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCC[NH+]3CCOCC3)c3ccccc23)cc1	Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1	mol1953	Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1
1.9	AttenGpKa training set	2	1	Cc1ccc(-n2[nH+]c(C(C)(C)C)cc2NC(=O)Nc2ccc(OCC[NH+]3CCOCC3)c3ccccc23)cc1	Cc1ccc(-n2[nH+]c(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1,Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCC[NH+]3CCOCC3)c3ccccc23)cc1	mol1953	Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1
6.75	AttenGpKa training set	0	-1	CC(=O)OC1=C(C(N)=O)C(=O)[C@@]2(O)C(OC(C)=O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@@H]2[C@H]1N(C)C,CC(=O)OC1=C(C(N)=O)C(=O)[C@@]2(O)C(OC(C)=O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@@H]2[C@H]1[NH+](C)C	CC(=O)OC1=C(C(N)=O)C(=O)[C@@]2(O)C(OC(C)=O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@@H]2[C-]1N(C)C,CC(=O)OC1=C(C(N)=O)C(=O)[C@@]2([O-])C(OC(C)=O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@@H]2[C@H]1N(C)C,CC(=O)OC1=C(C(N)=O)C(=O)[C@@]2(O)C(OC(C)=O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@@H]2[C@H]1N(C)C,CC(=O)OC1=C(C([NH-])=O)C(=O)[C@@]2(O)C(OC(C)=O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@@H]2[C@H]1N(C)C,CC(=O)OC1=C(C(N)=O)C(=O)[C@@]2(O)C(OC(C)=O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3C[C@@H]2[C@H]1N(C)C	mol30150	CC(=O)OC1=C(C(N)=O)C(=O)[C@@]2(O)C(OC(C)=O)=C3C(=O)c4c(O)cccc4C(C)(O)C3CC2C1N(C)C
8.85	AttenGpKa training set	-1	-2	CC(=O)OC1=C(C(N)=O)C(=O)[C@@]2(O)C(OC(C)=O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@@H]2[C-]1N(C)C,CC(=O)OC1=C(C(N)=O)C(=O)[C@@]2([O-])C(OC(C)=O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@@H]2[C@H]1N(C)C,CC(=O)OC1=C(C(N)=O)C(=O)[C@@]2(O)C(OC(C)=O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@@H]2[C@H]1N(C)C,CC(=O)OC1=C(C([NH-])=O)C(=O)[C@@]2(O)C(OC(C)=O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@@H]2[C@H]1N(C)C,CC(=O)OC1=C(C(N)=O)C(=O)[C@@]2(O)C(OC(C)=O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3C[C@@H]2[C@H]1N(C)C	CC(=O)OC1=C(C(N)=O)C(=O)[C@@]2(O)C(OC(C)=O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3C[C@@H]2[C-]1N(C)C,CC(=O)OC1=C(C([NH-])=O)C(=O)[C@@]2(O)C(OC(C)=O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@@H]2[C@H]1N(C)C,CC(=O)OC1=C(C(N)=O)C(=O)[C@@]2(O)C(OC(C)=O)=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@@H]3C[C@@H]2[C@H]1N(C)C,CC(=O)OC1=C(C([NH-])=O)C(=O)[C@@]2([O-])C(OC(C)=O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@@H]2[C@H]1N(C)C,CC(=O)OC1=C(C(N)=O)C(=O)[C@@]2(O)C(OC(C)=O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@@H]2[C-]1N(C)C,CC(=O)OC1=C(C(N)=O)C(=O)[C@@]2([O-])C(OC(C)=O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@@H]2[C@H]1N(C)C,CC(=O)OC1=C(C([NH-])=O)C(=O)[C@@]2(O)C(OC(C)=O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@@H]2[C-]1N(C)C,CC(=O)OC1=C(C([NH-])=O)C(=O)[C@@]2(O)C(OC(C)=O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3C[C@@H]2[C@H]1N(C)C,CC(=O)OC1=C(C(N)=O)C(=O)[C@@]2([O-])C(OC(C)=O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@@H]2[C-]1N(C)C,CC(=O)OC1=C(C(N)=O)C(=O)[C@@]2([O-])C(OC(C)=O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3C[C@@H]2[C@H]1N(C)C	mol30150	CC(=O)OC1=C(C(N)=O)C(=O)[C@@]2(O)C(OC(C)=O)=C3C(=O)c4c(O)cccc4C(C)(O)C3CC2C1N(C)C
6.4	AttenGpKa training set	1	0	Clc1ccc2c(c1Nc1nc[nH+]c3cc(OCCOc4ccncc4)cc(OC4CCOCC4)c13)OCO2,Clc1ccc2c(c1Nc1ncnc3cc(OCCOc4cc[nH+]cc4)cc(OC4CCOCC4)c13)OCO2,Clc1ccc2c(c1[NH2+]c1ncnc3cc(OCCOc4ccncc4)cc(OC4CCOCC4)c13)OCO2,Clc1ccc2c(c1Nc1[nH+]cnc3cc(OCCOc4ccncc4)cc(OC4CCOCC4)c13)OCO2	Clc1ccc2c(c1Nc1ncnc3cc(OCCOc4ccncc4)cc(OC4CCOCC4)c13)OCO2	mol30152	Clc1ccc2c(c1Nc1ncnc3cc(OCCOc4ccncc4)cc(OC4CCOCC4)c13)OCO2
4.34	AttenGpKa training set	2	1	C[NH+]1CC[NH+](CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1,C[NH+]1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)[nH+]cnc3c2)CC1,C[NH+]1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)nc[nH+]c3c2)CC1,C[NH+]1CCN(CCOc2cc(OC3CCOCC3)c3c([NH2+]c4c(Cl)ccc5c4OCO5)ncnc3c2)CC1,CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)[nH+]c[nH+]c3c2)CC1,CN1CCN(CCOc2cc(OC3CCOCC3)c3c([NH2+]c4c(Cl)ccc5c4OCO5)[nH+]cnc3c2)CC1,CN1CCN(CCOc2cc(OC3CCOCC3)c3c([NH2+]c4c(Cl)ccc5c4OCO5)nc[nH+]c3c2)CC1,CN1CC[NH+](CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)[nH+]cnc3c2)CC1,CN1CC[NH+](CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)nc[nH+]c3c2)CC1,CN1CC[NH+](CCOc2cc(OC3CCOCC3)c3c([NH2+]c4c(Cl)ccc5c4OCO5)ncnc3c2)CC1	C[NH+]1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1,CN1CC[NH+](CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1,CN1CCN(CCOc2cc(OC3CCOCC3)c3c([NH2+]c4c(Cl)ccc5c4OCO5)ncnc3c2)CC1,CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)[nH+]cnc3c2)CC1,CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)nc[nH+]c3c2)CC1	mol18972	CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1
7.98	AttenGpKa training set	1	0	C[NH+]1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1,CN1CC[NH+](CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1,CN1CCN(CCOc2cc(OC3CCOCC3)c3c([NH2+]c4c(Cl)ccc5c4OCO5)ncnc3c2)CC1,CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)[nH+]cnc3c2)CC1,CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)nc[nH+]c3c2)CC1	CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1	mol18972	CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1
4.3	AttenGpKa training set	1	0	CCC1=C(C)C(=O)N/C1=C\C1=[NH+]/C(=C\c2[nH]c(/C=C3\NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)C(CC)=C1C,CCC1=C(C)C(/C=C2\NC(=O)C(C)=C2CC)=N/C1=C\c1[nH]c(/C=C2\NC(=[OH+])C(C)=C2CC)c(C)c1CCC(=O)O,CCC1=C(C)C(/C=C2\NC(=O)C(C)=C2CC)=N/C1=C\c1[nH]c(/C=C2\NC(=O)C(C)=C2CC)c(C)c1CCC(O)=[OH+],CCC1=C(C)C(/C=C2\NC(=[OH+])C(C)=C2CC)=N/C1=C\c1[nH]c(/C=C2\NC(=O)C(C)=C2CC)c(C)c1CCC(=O)O	CCC1=C(C)C(=O)N/C1=C\C1=[NH+]/C(=C\c2[nH]c(/C=C3\NC(=O)C(C)=C3CC)c(C)c2CCC(=O)[O-])C(CC)=C1C,CCC1=C(C)C(/C=C2\NC(=O)C(C)=C2CC)=N/C1=C\c1[nH]c(/C=C2\NC(=O)C(C)=C2CC)c(C)c1CCC(=O)O	mol30154	CCC1=C(C)C(/C=C2\NC(=O)C(C)=C2CC)=N/C1=C\c1[nH]c(/C=C2\NC(=O)C(C)=C2CC)c(C)c1CCC(=O)O
8.175	AttenGpKa training set	1	0	COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1	COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1	mol17107	COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
10.16	AttenGpKa training set	-2	-3	COc1cccc2c1C(=O)c1c([O-])c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1	COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)C[O-])C[C@@H]3O[C@H]1C[C@H](N)[C@H]([O-])[C@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)[CH-][O-])C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@]([O-])(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H]([O-])[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@]([O-])(C(=O)[CH-]O)C[C@@H]3O[C@H]1C[C@H](N)[C@H]([O-])[C@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c([O-])c1C2=O)C[C@@]([O-])(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)[CH-]O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)[CH-]O)C[C@@H]3O[C@H]1C[C@H](N)[C@H]([O-])[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@]([O-])(C(=O)C[O-])C[C@@H]3O[C@H]1C[C@H](N)[C@H]([O-])[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@]([O-])(C(=O)C[O-])C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)C[O-])C[C@@H]3O[C@H]1C[C@H](N)[C@H]([O-])[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)[CH-][O-])C[C@@H]3O[C@H]1C[C@H](N)[C@H]([O-])[C@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)[CH-]O)C[C@@H]3O[C@H]1C[C@H](N)[C@H]([O-])[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@]([O-])(C(=O)[CH-]O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)C[O-])C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@]([O-])(C(=O)[CH-][O-])C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@]([O-])(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H]([O-])[C@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@]([O-])(C(=O)[CH-]O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@]([O-])(C(=O)C[O-])C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H]([O-])[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)[CH-][O-])C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1	mol17107	COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
13.2	AttenGpKa training set	-3	-4	COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)C[O-])C[C@@H]3O[C@H]1C[C@H](N)[C@H]([O-])[C@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)[CH-][O-])C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@]([O-])(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H]([O-])[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@]([O-])(C(=O)[CH-]O)C[C@@H]3O[C@H]1C[C@H](N)[C@H]([O-])[C@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c([O-])c1C2=O)C[C@@]([O-])(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)[CH-]O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)[CH-]O)C[C@@H]3O[C@H]1C[C@H](N)[C@H]([O-])[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@]([O-])(C(=O)C[O-])C[C@@H]3O[C@H]1C[C@H](N)[C@H]([O-])[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@]([O-])(C(=O)C[O-])C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)C[O-])C[C@@H]3O[C@H]1C[C@H](N)[C@H]([O-])[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)[CH-][O-])C[C@@H]3O[C@H]1C[C@H](N)[C@H]([O-])[C@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)[CH-]O)C[C@@H]3O[C@H]1C[C@H](N)[C@H]([O-])[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@]([O-])(C(=O)[CH-]O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)C[O-])C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@]([O-])(C(=O)[CH-][O-])C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@]([O-])(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H]([O-])[C@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@]([O-])(C(=O)[CH-]O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@]([O-])(C(=O)C[O-])C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H]([O-])[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)[CH-][O-])C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1	COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)[CH-][O-])C[C@@H]3O[C@H]1C[C@H](N)[C@H]([O-])[C@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@]([O-])(C(=O)[CH-][O-])C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@]([O-])(C(=O)[CH-][O-])C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)C[O-])C[C@@H]3O[C@H]1C[C@H](N)[C@H]([O-])[C@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@]([O-])(C(=O)C[O-])C[C@@H]3O[C@H]1C[C@H](N)[C@H]([O-])[C@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c([O-])c1C2=O)C[C@@]([O-])(C(=O)C[O-])C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c([O-])c1C2=O)C[C@@]([O-])(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H]([O-])[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@]([O-])(C(=O)C[O-])C[C@@H]3O[C@H]1C[C@H](N)[C@H]([O-])[C@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)[CH-][O-])C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@]([O-])(C(=O)[CH-][O-])C[C@@H]3O[C@H]1C[C@H](N)[C@H]([O-])[C@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c([O-])c1C2=O)C[C@@]([O-])(C(=O)[CH-]O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)[CH-]O)C[C@@H]3O[C@H]1C[C@H](N)[C@H]([O-])[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@]([O-])(C(=O)[CH-]O)C[C@@H]3O[C@H]1C[C@H](N)[C@H]([O-])[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)[CH-][O-])C[C@@H]3O[C@H]1C[C@H](N)[C@H]([O-])[C@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@]([O-])(C(=O)[CH-]O)C[C@@H]3O[C@H]1C[C@H](N)[C@H]([O-])[C@H](C)O1	mol17107	COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
4.92	AttenGpKa training set	1	0	COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H]([NH3+])O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@]([OH2+])(C(=O)CO)C[C@@H]3O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](N)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=[OH+])CO)C[C@@H]3O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](N)O1,COc1cccc2c1C(=[OH+])c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](N)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)C[OH2+])C[C@@H]3O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](N)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1O[C@@H](C)[C@@H]([OH2+])[C@@H](N)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=[OH+])C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](N)O1	COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](N)O1,COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H]([NH3+])O1,COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H]([NH3+])O1	mol30155	COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1O[C@@H](C)[C@@H](O)[C@@H](N)O1
4.5	AttenGpKa training set	0	-1	CCC1=C(C)C(=O)N/C1=C/c1[nH]c(Cc2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)c(CC)c1C	CCC1=C(C)C(=O)N/C1=C/c1[nH]c(Cc2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)[O-])c(CC)c1C,CCC1=C(C)C(=O)N/C1=C/c1[nH]c([CH-]c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)c(CC)c1C,CCC1=C(C)C(=O)N/C1=C/c1[n-]c(Cc2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)c(CC)c1C,CCC1=C(C)C(=O)[N-]/C1=C/c1[nH]c(Cc2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)c(CC)c1C,CCC1=C(C)C(=O)N/C1=C/c1[n-]c(Cc2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CC)c(CCC(=O)O)c1C,CCC1=C(C)C(=O)[N-]/C1=C/c1[nH]c(Cc2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CC)c(CCC(=O)O)c1C	mol30158	CCC1=C(C)C(=O)N/C1=C/c1[nH]c(Cc2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)c(CC)c1C
2.19	AttenGpKa training set	2	1	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@@H]21)c1csc([NH3+])[nH+]1)C(=O)O,CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@@H]21)c1csc([NH3+])n1)C(=O)O,CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]21)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]21)c1csc([NH3+])[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]21)c1csc([NH3+])n1)C(=O)O,CC(C)(O/N=C(\C(=[OH+])N[C@@H]1C(=O)[C@@H]2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)n1)C(=O)O,CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)[nH+]1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)[nH+]1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(O)=[OH+])=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)n1)C(=O)O,CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@@H]21)c1csc([NH3+])[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)n1)C(O)=[OH+],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=[OH+])[C@@H]2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)n1)C(=O)O	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@@H]21)c1csc([NH3+])n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)[nH+]1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]21)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)n1)C(=O)O,CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@@H]21)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@@H]21)c1csc([NH3+])[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)[nH+]1)C(=O)[O-]	mol30159	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)C2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)n1)C(=O)O
3.98	AttenGpKa training set	0	-1	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)[C-]2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)O)=C([CH-][n+]3ccccc3)CS[C@@H]21)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]21)c1csc([NH-])n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@@H]21)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)[N-][C@@H]1C(=O)[C@@H]2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C-]1C(=O)[C@@H]2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)n1)C(=O)O	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)O)=C([CH-][n+]3ccccc3)CS[C@@H]21)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C-]1C(=O)[C@@H]2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)[C-]2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C-]1C(=O)[C@@H]2C(C(=O)O)=C([CH-][n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C-]1C(=O)[C@@H]2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1csc([NH-])n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C-]1C(=O)[C-]2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)[N-][C@@H]1C(=O)[C@@H]2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)[C-]2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)[C-]2C(C(=O)O)=C([CH-][n+]3ccccc3)CS[C@@H]21)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)O)=C([CH-][n+]3ccccc3)CS[C@@H]21)c1csc([NH-])n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@@H]21)c1csc([NH-])n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)[C-]2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]21)c1csc([NH-])n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]21)c1csc([NH-])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)[N-][C@@H]1C(=O)[C@@H]2C(C(=O)O)=C([CH-][n+]3ccccc3)CS[C@@H]21)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)[N-][C-]1C(=O)[C@@H]2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)[N-][C@@H]1C(=O)[C-]2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)[N-][C@@H]1C(=O)[C@@H]2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]21)c1csc([NH-])n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)[O-])=C([CH-][n+]3ccccc3)CS[C@@H]21)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)[N-][C@@H]1C(=O)[C@@H]2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C-]1C(=O)[C@@H]2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	mol30160	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)C2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)n1)C(=O)O
3.5	AttenGpKa training set	2	1	CCCCCCC(=[OH+])OCC[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,CCCCCCC(=[OH+])OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,CCCCCCC(=O)OCCN1CC[NH+](CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,CCCCCCC(=O)OCC[NH+]1CCN(CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,CCCCCCC(=[OH+])OCCN1CCN(CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,CCCCCCC(=O)OCC[NH+]1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	CCCCCCC(=O)OCC[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,CCCCCCC(=O)OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,CCCCCCC(=[OH+])OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,CCCCCCC(=O)OCCN1CCN(CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	mol30162	CCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
8.2	AttenGpKa training set	1	0	CCCCCCC(=O)OCC[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,CCCCCCC(=O)OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,CCCCCCC(=[OH+])OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,CCCCCCC(=O)OCCN1CCN(CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	CCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	mol30162	CCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
6.91	AttenGpKa training set	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
6.3	AttenGpKa training set	0	-1	Cc1c2c(c(O)c3c(OS(=O)(=O)c4ccccc4)cccc13)C(=O)[C@]1(O)C(=O)C(C#[NH+])=C([O-])[C@H](N(C)C)[C@H]1[C@@H]2O,Cc1c2c(c(O)c3c(OS(=O)(=O)c4ccccc4)cccc13)C(=O)[C@]1(O)C(=O)C(C#N)=C([O-])[C@H]([NH+](C)C)[C@H]1[C@@H]2O,Cc1c2c(c([O-])c3c(OS(=O)(=O)c4ccccc4)cccc13)C(=O)[C@]1(O)C(=O)C(C#[NH+])=C(O)[C@H](N(C)C)[C@H]1[C@@H]2O,Cc1c2c(c(O)c3c(OS(=O)(=O)c4ccccc4)cccc13)C(=O)[C@]1(O)C(=O)C(C#N)=C(O)[C@H](N(C)C)[C@H]1[C@@H]2O,Cc1c2c(c([O-])c3c(OS(=O)(=O)c4ccccc4)cccc13)C(=O)[C@]1(O)C(=O)C(C#N)=C(O)[C@H]([NH+](C)C)[C@H]1[C@@H]2O,Cc1c2c(c([O-])c3c(OS(=O)(=O)c4ccccc4)cccc13)C(=O)[C@]1(O)C(=O)C(C#[NH+])=C([O-])[C@H]([NH+](C)C)[C@H]1[C@@H]2O	Cc1c2c(c([O-])c3c(OS(=O)(=O)c4ccccc4)cccc13)C(=O)[C@]1(O)C(=O)C(C#N)=C([O-])[C@H]([NH+](C)C)[C@H]1[C@@H]2O,Cc1c2c(c(O)c3c(OS(=O)(=O)c4ccccc4)cccc13)C(=O)[C@]1(O)C(=O)C(C#N)=C(O)[C-](N(C)C)[C@H]1[C@@H]2O,Cc1c2c(c([O-])c3c(OS(=O)(=O)c4ccccc4)cccc13)C(=O)[C@]1(O)C(=O)C(C#[NH+])=C([O-])[C@H](N(C)C)[C@H]1[C@@H]2O,Cc1c2c(c(O)c3c(OS(=O)(=O)c4ccccc4)cccc13)C(=O)[C@]1([O-])C(=O)C(C#N)=C(O)[C@H](N(C)C)[C@H]1[C@@H]2O,Cc1c2c(c(O)c3c(OS(=O)(=O)c4ccccc4)cccc13)C(=O)[C@]1(O)C(=O)C(C#N)=C(O)[C@H](N(C)C)[C@H]1[C@@H]2[O-],Cc1c2c(c(O)c3c(OS(=O)(=O)c4ccccc4)cccc13)C(=O)[C@]1(O)C(=O)C(C#N)=C([O-])[C@H](N(C)C)[C@H]1[C@@H]2O,Cc1c2c(c([O-])c3c(OS(=O)(=O)c4ccccc4)cccc13)C(=O)[C@]1(O)C(=O)C(C#N)=C(O)[C@H](N(C)C)[C@H]1[C@@H]2O	mol30163	Cc1c2c(c(O)c3c(OS(=O)(=O)c4ccccc4)cccc13)C(=O)C1(O)C(=O)C(C#N)=C(O)C(N(C)C)C1C2O
5.086666667	AttenGpKa training set	-1	-2	CC1(C)[C@@H](OC(=O)CCC(=O)[O-])CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C,CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@H]2C(=O)C=C2[C-]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C,CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]21C,CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@]2(C)[C-]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12	CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@]2(C)[C-]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@]2(C)[C-]3C(=O)C=C4[C-]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@H]2C(=O)C=C2[C-]3C[C@@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]21C,CC1(C)[C@@H](OC(=O)CCC(=O)[O-])CC[C@]2(C)[C-]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,CC1(C)[C@@H](OC(=O)CCC(=O)[O-])CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]21C,CC1(C)[C@@H](OC(=O)CCC(=O)[O-])CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@H]2C(=O)C=C2[C-]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C	mol30165	CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@]2(C)C3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
5.923333333	AttenGpKa training set	-1	-2	CC1(C)[C@@H](OC(=O)CCC(=O)[O-])CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C,CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@H]2C(=O)C=C2[C-]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C,CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]21C,CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@]2(C)[C-]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12	CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@]2(C)[C-]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@]2(C)[C-]3C(=O)C=C4[C-]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@H]2C(=O)C=C2[C-]3C[C@@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]21C,CC1(C)[C@@H](OC(=O)CCC(=O)[O-])CC[C@]2(C)[C-]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,CC1(C)[C@@H](OC(=O)CCC(=O)[O-])CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]21C,CC1(C)[C@@H](OC(=O)CCC(=O)[O-])CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@H]2C(=O)C=C2[C-]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C	mol30165	CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@]2(C)C3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
12.88	AttenGpKa training set	-1	-2	NC1=NC=N[C@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H](O)[C@@H](n3ccc(N)nc3=O)O[C@H]2C[O-])[C@H](O)[C@@H]1O,NC1=NC=N[C@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H](O)[C@@H](n3ccc(N)nc3=O)O[C@H]2CO)[C@H](O)[C@@H]1[O-],NC1=NC=N[C@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)([O-])O[C@@H]2[C@H](O)[C@@H](n3ccc(N)nc3=O)O[C@H]2CO)[C@H](O)[C@@H]1O,NC1=NC=N[C@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H]([O-])[C@@H](n3ccc(N)nc3=O)O[C@H]2CO)[C@H](O)[C@@H]1O,[NH-]C1=NC=N[C@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H](O)[C@@H](n3ccc(N)nc3=O)O[C@H]2CO)[C@H](O)[C@@H]1O,NC1=NC=N[C@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H](O)[C@@H](n3ccc(N)nc3=O)O[C@H]2CO)[C@H]([O-])[C@@H]1O,[NH-]c1ccn([C@H]2O[C@@H](CO)[C@H](O[P@](=O)(O)OC[C@@H]3O[C@H](N4C=N[C@@H]5C(N)=NC=N[C@@H]54)[C@@H](O)[C@H]3O)[C@@H]2O)c(=O)n1	[NH-]C1=NC=N[C@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H](O)[C@@H](n3ccc(N)nc3=O)O[C@H]2C[O-])[C@H](O)[C@@H]1O,NC1=NC=N[C@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H](O)[C@@H](n3ccc(N)nc3=O)O[C@H]2C[O-])[C@H]([O-])[C@@H]1O,NC1=NC=N[C@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)([O-])O[C@@H]2[C@H](O)[C@@H](n3ccc(N)nc3=O)O[C@H]2CO)[C@H](O)[C@@H]1[O-],NC1=NC=N[C@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H]([O-])[C@@H](n3ccc(N)nc3=O)O[C@H]2CO)[C@H](O)[C@@H]1[O-],[NH-]C1=NC=N[C@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H]([O-])[C@@H](n3ccc(N)nc3=O)O[C@H]2CO)[C@H](O)[C@@H]1O,NC1=NC=N[C@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H]([O-])[C@@H](n3ccc(N)nc3=O)O[C@H]2CO)[C@H]([O-])[C@@H]1O,[NH-]c1ccn([C@H]2O[C@@H](CO)[C@H](O[P@](=O)(O)OC[C@@H]3O[C@H](N4C=N[C@@H]5C(N)=NC=N[C@@H]54)[C@@H](O)[C@H]3[O-])[C@@H]2O)c(=O)n1,[NH-]c1ccn([C@H]2O[C@@H](CO)[C@H](O[P@](=O)([O-])OC[C@@H]3O[C@H](N4C=N[C@@H]5C(N)=NC=N[C@@H]54)[C@@H](O)[C@H]3O)[C@@H]2O)c(=O)n1,NC1=NC=N[C@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)([O-])O[C@@H]2[C@H](O)[C@@H](n3ccc(N)nc3=O)O[C@H]2CO)[C@H]([O-])[C@@H]1O,[NH-]C1=NC=N[C@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H](O)[C@@H](n3ccc(N)nc3=O)O[C@H]2CO)[C@H]([O-])[C@@H]1O,NC1=NC=N[C@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H]([O-])[C@@H](n3ccc(N)nc3=O)O[C@H]2C[O-])[C@H](O)[C@@H]1O,[NH-]c1ccn([C@H]2O[C@@H](CO)[C@H](O[P@](=O)(O)OC[C@@H]3O[C@H](N4C=N[C@@H]5C(N)=NC=N[C@@H]54)[C@@H](O)[C@H]3O)[C@@H]2[O-])c(=O)n1,[NH-]C1=NC=N[C@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H](O)[C@@H](n3ccc(N)nc3=O)O[C@H]2CO)[C@H](O)[C@@H]1[O-],[NH-]c1ccn([C@H]2O[C@@H](CO)[C@H](O[P@](=O)(O)OC[C@@H]3O[C@H](N4C=N[C@@H]5C(N)=NC=N[C@@H]54)[C@@H]([O-])[C@H]3O)[C@@H]2O)c(=O)n1,NC1=NC=N[C@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H](O)[C@@H](n3ccc(N)nc3=O)O[C@H]2CO)[C@H]([O-])[C@@H]1[O-],NC1=NC=N[C@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H](O)[C@@H](n3ccc(N)nc3=O)O[C@H]2C[O-])[C@H](O)[C@@H]1[O-],[NH-]C1=NC=N[C@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)([O-])O[C@@H]2[C@H](O)[C@@H](n3ccc(N)nc3=O)O[C@H]2CO)[C@H](O)[C@@H]1O,NC1=NC=N[C@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)([O-])O[C@@H]2[C@H]([O-])[C@@H](n3ccc(N)nc3=O)O[C@H]2CO)[C@H](O)[C@@H]1O,[NH-]C1=NC=N[C@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H](O)[C@@H](n3ccc([NH-])nc3=O)O[C@H]2CO)[C@H](O)[C@@H]1O,NC1=NC=N[C@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)([O-])O[C@@H]2[C@H](O)[C@@H](n3ccc(N)nc3=O)O[C@H]2C[O-])[C@H](O)[C@@H]1O,[NH-]c1ccn([C@H]2O[C@@H](C[O-])[C@H](O[P@](=O)(O)OC[C@@H]3O[C@H](N4C=N[C@@H]5C(N)=NC=N[C@@H]54)[C@@H](O)[C@H]3O)[C@@H]2O)c(=O)n1	mol30167	NC1=NC=NC2C1N=CN2[C@H]1O[C@@H](COP(=O)(O)O[C@@H]2[C@H](O)[C@@H](n3ccc(N)nc3=O)O[C@H]2CO)[C@H](O)[C@@H]1O
12.7	AttenGpKa training set	-2	-3	NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H](O)[C@@H](n3ccc(=O)[nH]c3=O)O[C@H]2C[O-])[C@H](O)[C@@H]1[O-],NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H]([O-])[C@@H](n3ccc(=O)[nH]c3=O)O[C@H]2CO)[C@H](O)[C@@H]1[O-],NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H](O)[C@@H](n3ccc(=O)[nH]c3=O)O[C@H]2C[O-])[C@H]([O-])[C@@H]1O,NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H](O)[C@@H](n3ccc(=O)[n-]c3=O)O[C@H]2CO)[C@H]([O-])[C@@H]1O,[NH-]C1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H](O)[C@@H](n3ccc(=O)[n-]c3=O)O[C@H]2CO)[C@H](O)[C@@H]1O,[NH-]C1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H](O)[C@@H](n3ccc(=O)[nH]c3=O)O[C@H]2CO)[C@H](O)[C@@H]1[O-],NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)([O-])O[C@@H]2[C@H]([O-])[C@@H](n3ccc(=O)[nH]c3=O)O[C@H]2CO)[C@H](O)[C@@H]1O,NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)([O-])O[C@@H]2[C@H](O)[C@@H](n3ccc(=O)[n-]c3=O)O[C@H]2CO)[C@H](O)[C@@H]1O,NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)([O-])O[C@@H]2[C@H](O)[C@@H](n3ccc(=O)[nH]c3=O)O[C@H]2C[O-])[C@H](O)[C@@H]1O,NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H](O)[C@@H](n3ccc(=O)[n-]c3=O)O[C@H]2CO)[C@H](O)[C@@H]1[O-],[NH-]C1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H](O)[C@@H](n3ccc(=O)[nH]c3=O)O[C@H]2CO)[C@H]([O-])[C@@H]1O,[NH-]C1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H](O)[C@@H](n3ccc(=O)[nH]c3=O)O[C@H]2C[O-])[C@H](O)[C@@H]1O,NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H]([O-])[C@@H](n3ccc(=O)[nH]c3=O)O[C@H]2C[O-])[C@H](O)[C@@H]1O,NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)([O-])O[C@@H]2[C@H](O)[C@@H](n3ccc(=O)[nH]c3=O)O[C@H]2CO)[C@H]([O-])[C@@H]1O,NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H](O)[C@@H](n3ccc(=O)[n-]c3=O)O[C@H]2C[O-])[C@H](O)[C@@H]1O,NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H]([O-])[C@@H](n3ccc(=O)[nH]c3=O)O[C@H]2CO)[C@H]([O-])[C@@H]1O,[NH-]C1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H]([O-])[C@@H](n3ccc(=O)[nH]c3=O)O[C@H]2CO)[C@H](O)[C@@H]1O,NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)([O-])O[C@@H]2[C@H](O)[C@@H](n3ccc(=O)[nH]c3=O)O[C@H]2CO)[C@H](O)[C@@H]1[O-],NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H](O)[C@@H](n3ccc(=O)[nH]c3=O)O[C@H]2CO)[C@H]([O-])[C@@H]1[O-],NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H]([O-])[C@@H](n3ccc(=O)[n-]c3=O)O[C@H]2CO)[C@H](O)[C@@H]1O,[NH-]C1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)([O-])O[C@@H]2[C@H](O)[C@@H](n3ccc(=O)[nH]c3=O)O[C@H]2CO)[C@H](O)[C@@H]1O	[NH-]C1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)([O-])O[C@@H]2[C@H](O)[C@@H](n3ccc(=O)[nH]c3=O)O[C@H]2CO)[C@H]([O-])[C@@H]1O,NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)([O-])O[C@@H]2[C@H](O)[C@@H](n3ccc(=O)[nH]c3=O)O[C@H]2CO)[C@H]([O-])[C@@H]1[O-],[NH-]C1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H]([O-])[C@@H](n3ccc(=O)[nH]c3=O)O[C@H]2CO)[C@H]([O-])[C@@H]1O,[NH-]C1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)([O-])O[C@@H]2[C@H](O)[C@@H](n3ccc(=O)[nH]c3=O)O[C@H]2C[O-])[C@H](O)[C@@H]1O,NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)([O-])O[C@@H]2[C@H](O)[C@@H](n3ccc(=O)[n-]c3=O)O[C@H]2CO)[C@H]([O-])[C@@H]1O,NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H](O)[C@@H](n3ccc(=O)[n-]c3=O)O[C@H]2C[O-])[C@H]([O-])[C@@H]1O,[NH-]C1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H]([O-])[C@@H](n3ccc(=O)[nH]c3=O)O[C@H]2CO)[C@H](O)[C@@H]1[O-],[NH-]C1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H]([O-])[C@@H](n3ccc(=O)[n-]c3=O)O[C@H]2CO)[C@H](O)[C@@H]1O,NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H]([O-])[C@@H](n3ccc(=O)[nH]c3=O)O[C@H]2CO)[C@H]([O-])[C@@H]1[O-],[NH-]C1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H](O)[C@@H](n3ccc(=O)[n-]c3=O)O[C@H]2CO)[C@H](O)[C@@H]1[O-],NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H]([O-])[C@@H](n3ccc(=O)[n-]c3=O)O[C@H]2C[O-])[C@H](O)[C@@H]1O,NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)([O-])O[C@@H]2[C@H]([O-])[C@@H](n3ccc(=O)[nH]c3=O)O[C@H]2CO)[C@H]([O-])[C@@H]1O,NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)([O-])O[C@@H]2[C@H](O)[C@@H](n3ccc(=O)[nH]c3=O)O[C@H]2C[O-])[C@H]([O-])[C@@H]1O,NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)([O-])O[C@@H]2[C@H](O)[C@@H](n3ccc(=O)[n-]c3=O)O[C@H]2C[O-])[C@H](O)[C@@H]1O,NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)([O-])O[C@@H]2[C@H]([O-])[C@@H](n3ccc(=O)[nH]c3=O)O[C@H]2C[O-])[C@H](O)[C@@H]1O,NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H]([O-])[C@@H](n3ccc(=O)[nH]c3=O)O[C@H]2C[O-])[C@H]([O-])[C@@H]1O,[NH-]C1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H](O)[C@@H](n3ccc(=O)[n-]c3=O)O[C@H]2CO)[C@H]([O-])[C@@H]1O,[NH-]C1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H](O)[C@@H](n3ccc(=O)[nH]c3=O)O[C@H]2C[O-])[C@H]([O-])[C@@H]1O,[NH-]C1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H](O)[C@@H](n3ccc(=O)[nH]c3=O)O[C@H]2CO)[C@H]([O-])[C@@H]1[O-],NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H]([O-])[C@@H](n3ccc(=O)[nH]c3=O)O[C@H]2C[O-])[C@H](O)[C@@H]1[O-],[NH-]C1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H](O)[C@@H](n3ccc(=O)[n-]c3=O)O[C@H]2C[O-])[C@H](O)[C@@H]1O,[NH-]C1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)([O-])O[C@@H]2[C@H]([O-])[C@@H](n3ccc(=O)[nH]c3=O)O[C@H]2CO)[C@H](O)[C@@H]1O,NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)([O-])O[C@@H]2[C@H]([O-])[C@@H](n3ccc(=O)[n-]c3=O)O[C@H]2CO)[C@H](O)[C@@H]1O,[NH-]C1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)([O-])O[C@@H]2[C@H](O)[C@@H](n3ccc(=O)[nH]c3=O)O[C@H]2CO)[C@H](O)[C@@H]1[O-],NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H]([O-])[C@@H](n3ccc(=O)[n-]c3=O)O[C@H]2CO)[C@H]([O-])[C@@H]1O,NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H]([O-])[C@@H](n3ccc(=O)[n-]c3=O)O[C@H]2CO)[C@H](O)[C@@H]1[O-],NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)([O-])O[C@@H]2[C@H](O)[C@@H](n3ccc(=O)[nH]c3=O)O[C@H]2C[O-])[C@H](O)[C@@H]1[O-],NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)([O-])O[C@@H]2[C@H]([O-])[C@@H](n3ccc(=O)[nH]c3=O)O[C@H]2CO)[C@H](O)[C@@H]1[O-],[NH-]C1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)([O-])O[C@@H]2[C@H](O)[C@@H](n3ccc(=O)[n-]c3=O)O[C@H]2CO)[C@H](O)[C@@H]1O,[NH-]C1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H](O)[C@@H](n3ccc(=O)[nH]c3=O)O[C@H]2C[O-])[C@H](O)[C@@H]1[O-],NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)([O-])O[C@@H]2[C@H](O)[C@@H](n3ccc(=O)[n-]c3=O)O[C@H]2CO)[C@H](O)[C@@H]1[O-],NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H](O)[C@@H](n3ccc(=O)[n-]c3=O)O[C@H]2CO)[C@H]([O-])[C@@H]1[O-]	mol30168	NC1=NC=NC2C1N=CN2[C@H]1O[C@@H](COP(=O)(O)O[C@@H]2[C@H](O)[C@@H](n3ccc(=O)[nH]c3=O)O[C@H]2CO)[C@H](O)[C@@H]1O
6.89	AttenGpKa training set	1	0	CC[C@@H](C)[C@H]1C(=[OH+])N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12,CC[C@@H](C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=[OH+])N12,CC[C@@H](C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=[OH+])[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12,CC[C@@H](C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4[NH+](C)C3)(C(C)C)C(=O)N12	CC[C@@H](C)[C@H]1C(=O)N2CCC[C@H]2[C@]2([O-])O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4[NH+](C)C3)(C(C)C)C(=O)N12,CC[C@@H](C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12	mol30169	CCC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
6.89	AttenGpKa training set	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
6.68	AttenGpKa training set	1	0	COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5ccccc5c4CC[NH+]3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC,COC(=[OH+])[C@H]1[C@H]2C[C@@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC,COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2C[C@@H](OC(=[OH+])c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC	COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC	mol30170	COC(=O)[C@H]1[C@H]2C[C@@H]3C4=C(CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC)c1ccccc1N4
5.7	AttenGpKa training set	-1	-2	Cc1c([C@H](O)[C@H]2[C@H](N(C)C)C(O)=C(C#N)C(=O)[C@@H]2O)c(C(=O)[O-])c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C-](N(C)C)C(O)=C(C#N)C(=O)[C@@H]2O)c(C(=O)O)c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C@H](N(C)C)C(O)=C(C#N)C(=O)[C@@H]2O)c(C(=O)O)c([O-])c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C@H](N(C)C)C(O)=C(C#N)C(=O)[C@@H]2[O-])c(C(=O)O)c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C@H](N(C)C)C([O-])=C(C#N)C(=O)[C@@H]2O)c(C(=O)O)c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H]([O-])[C@H]2[C@H](N(C)C)C(O)=C(C#N)C(=O)[C@@H]2O)c(C(=O)O)c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@@H]2[C-](O)C(=O)C(C#N)=C(O)[C@H]2N(C)C)c(C(=O)O)c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C@H](N(C)C)C([O-])=C(C#[NH+])C(=O)[C@@H]2O)c(C(=O)[O-])c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C@H]([NH+](C)C)C([O-])=C(C#[NH+])C(=O)[C@@H]2O)c(C(=O)[O-])c([O-])c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C@H](N(C)C)C([O-])=C(C#[NH+])C(=O)[C@@H]2O)c(C(=O)O)c([O-])c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C@H]([NH+](C)C)C(O)=C(C#N)C(=O)[C@@H]2O)c(C(=O)[O-])c([O-])c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C@H]([NH+](C)C)C([O-])=C(C#N)C(=O)[C@@H]2O)c(C(=O)O)c([O-])c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C@H]([NH+](C)C)C([O-])=C(C#N)C(=O)[C@@H]2O)c(C(=O)[O-])c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C@H](N(C)C)C(O)=C(C#[NH+])C(=O)[C@@H]2O)c(C(=O)[O-])c([O-])c2cc(OS(=O)(=O)c3ccccc3)ccc12	Cc1c([C@H](O)[C@H]2[C-](N(C)C)C(O)=C(C#N)C(=O)[C@@H]2O)c(C(=O)O)c([O-])c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C@H](N(C)C)C(O)=C(C#N)C(=O)[C@@H]2[O-])c(C(=O)[O-])c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C@H](N(C)C)C([O-])=C(C#N)C(=O)[C@@H]2O)c(C(=O)[O-])c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H]([O-])[C@H]2[C@H](N(C)C)C(O)=C(C#N)C(=O)[C@@H]2O)c(C(=O)[O-])c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@@H]2[C-](O)C(=O)C(C#N)=C([O-])[C@H]2N(C)C)c(C(=O)O)c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C-](N(C)C)C(O)=C(C#N)C(=O)[C@@H]2O)c(C(=O)[O-])c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H]([O-])[C@H]2[C@H](N(C)C)C([O-])=C(C#N)C(=O)[C@@H]2O)c(C(=O)O)c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H]([O-])[C@H]2[C-](N(C)C)C(O)=C(C#N)C(=O)[C@@H]2O)c(C(=O)O)c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@@H]2[C-]([O-])C(=O)C(C#N)=C(O)[C@H]2N(C)C)c(C(=O)O)c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C@H](N(C)C)C(O)=C(C#N)C(=O)[C@@H]2O)c(C(=O)[O-])c([O-])c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@@H]2[C-](O)C(=O)C(C#N)=C(O)[C-]2N(C)C)c(C(=O)O)c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C@H](N(C)C)C(O)=C(C#N)C(=O)[C@@H]2[O-])c(C(=O)O)c([O-])c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@@H]2[C-](O)C(=O)C(C#N)=C(O)[C@H]2N(C)C)c(C(=O)[O-])c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C-](N(C)C)C([O-])=C(C#N)C(=O)[C@@H]2O)c(C(=O)O)c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@@H]2[C-](O)C(=O)C(C#N)=C(O)[C@H]2N(C)C)c(C(=O)O)c([O-])c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H]([O-])[C@H]2[C@H](N(C)C)C(O)=C(C#N)C(=O)[C@@H]2O)c(C(=O)O)c([O-])c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H]([O-])[C@H]2[C@H](N(C)C)C(O)=C(C#N)C(=O)[C@@H]2[O-])c(C(=O)O)c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C@H](N(C)C)C([O-])=C(C#N)C(=O)[C@@H]2O)c(C(=O)O)c([O-])c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C-](N(C)C)C(O)=C(C#N)C(=O)[C@@H]2[O-])c(C(=O)O)c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C@H](N(C)C)C([O-])=C(C#N)C(=O)[C@@H]2[O-])c(C(=O)O)c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C@H]([NH+](C)C)C([O-])=C(C#N)C(=O)[C@@H]2O)c(C(=O)[O-])c([O-])c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C@H](N(C)C)C([O-])=C(C#[NH+])C(=O)[C@@H]2O)c(C(=O)[O-])c([O-])c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H]([O-])[C@@H]2[C-](O)C(=O)C(C#N)=C(O)[C@H]2N(C)C)c(C(=O)O)c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12	mol30172	Cc1c(C(O)C2C(O)C(=O)C(C#N)=C(O)C2N(C)C)c(C(=O)O)c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12
8.5	AttenGpKa training set	-1	-2	Cc1c([C@H](O)[C@H]2[C@H](N(C)C)C(O)=C(C#N)C(=O)[C@@H]2O)c(C(=O)[O-])c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C-](N(C)C)C(O)=C(C#N)C(=O)[C@@H]2O)c(C(=O)O)c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C@H](N(C)C)C(O)=C(C#N)C(=O)[C@@H]2O)c(C(=O)O)c([O-])c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C@H](N(C)C)C(O)=C(C#N)C(=O)[C@@H]2[O-])c(C(=O)O)c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C@H](N(C)C)C([O-])=C(C#N)C(=O)[C@@H]2O)c(C(=O)O)c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H]([O-])[C@H]2[C@H](N(C)C)C(O)=C(C#N)C(=O)[C@@H]2O)c(C(=O)O)c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@@H]2[C-](O)C(=O)C(C#N)=C(O)[C@H]2N(C)C)c(C(=O)O)c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C@H](N(C)C)C([O-])=C(C#[NH+])C(=O)[C@@H]2O)c(C(=O)[O-])c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C@H]([NH+](C)C)C([O-])=C(C#[NH+])C(=O)[C@@H]2O)c(C(=O)[O-])c([O-])c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C@H](N(C)C)C([O-])=C(C#[NH+])C(=O)[C@@H]2O)c(C(=O)O)c([O-])c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C@H]([NH+](C)C)C(O)=C(C#N)C(=O)[C@@H]2O)c(C(=O)[O-])c([O-])c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C@H]([NH+](C)C)C([O-])=C(C#N)C(=O)[C@@H]2O)c(C(=O)O)c([O-])c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C@H]([NH+](C)C)C([O-])=C(C#N)C(=O)[C@@H]2O)c(C(=O)[O-])c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C@H](N(C)C)C(O)=C(C#[NH+])C(=O)[C@@H]2O)c(C(=O)[O-])c([O-])c2cc(OS(=O)(=O)c3ccccc3)ccc12	Cc1c([C@H](O)[C@H]2[C-](N(C)C)C(O)=C(C#N)C(=O)[C@@H]2O)c(C(=O)O)c([O-])c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C@H](N(C)C)C(O)=C(C#N)C(=O)[C@@H]2[O-])c(C(=O)[O-])c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C@H](N(C)C)C([O-])=C(C#N)C(=O)[C@@H]2O)c(C(=O)[O-])c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H]([O-])[C@H]2[C@H](N(C)C)C(O)=C(C#N)C(=O)[C@@H]2O)c(C(=O)[O-])c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@@H]2[C-](O)C(=O)C(C#N)=C([O-])[C@H]2N(C)C)c(C(=O)O)c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C-](N(C)C)C(O)=C(C#N)C(=O)[C@@H]2O)c(C(=O)[O-])c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H]([O-])[C@H]2[C@H](N(C)C)C([O-])=C(C#N)C(=O)[C@@H]2O)c(C(=O)O)c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H]([O-])[C@H]2[C-](N(C)C)C(O)=C(C#N)C(=O)[C@@H]2O)c(C(=O)O)c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@@H]2[C-]([O-])C(=O)C(C#N)=C(O)[C@H]2N(C)C)c(C(=O)O)c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C@H](N(C)C)C(O)=C(C#N)C(=O)[C@@H]2O)c(C(=O)[O-])c([O-])c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@@H]2[C-](O)C(=O)C(C#N)=C(O)[C-]2N(C)C)c(C(=O)O)c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C@H](N(C)C)C(O)=C(C#N)C(=O)[C@@H]2[O-])c(C(=O)O)c([O-])c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@@H]2[C-](O)C(=O)C(C#N)=C(O)[C@H]2N(C)C)c(C(=O)[O-])c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C-](N(C)C)C([O-])=C(C#N)C(=O)[C@@H]2O)c(C(=O)O)c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@@H]2[C-](O)C(=O)C(C#N)=C(O)[C@H]2N(C)C)c(C(=O)O)c([O-])c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H]([O-])[C@H]2[C@H](N(C)C)C(O)=C(C#N)C(=O)[C@@H]2O)c(C(=O)O)c([O-])c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H]([O-])[C@H]2[C@H](N(C)C)C(O)=C(C#N)C(=O)[C@@H]2[O-])c(C(=O)O)c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C@H](N(C)C)C([O-])=C(C#N)C(=O)[C@@H]2O)c(C(=O)O)c([O-])c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C-](N(C)C)C(O)=C(C#N)C(=O)[C@@H]2[O-])c(C(=O)O)c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C@H](N(C)C)C([O-])=C(C#N)C(=O)[C@@H]2[O-])c(C(=O)O)c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C@H]([NH+](C)C)C([O-])=C(C#N)C(=O)[C@@H]2O)c(C(=O)[O-])c([O-])c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C@H](N(C)C)C([O-])=C(C#[NH+])C(=O)[C@@H]2O)c(C(=O)[O-])c([O-])c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H]([O-])[C@@H]2[C-](O)C(=O)C(C#N)=C(O)[C@H]2N(C)C)c(C(=O)O)c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12	mol30172	Cc1c(C(O)C2C(O)C(=O)C(C#N)=C(O)C2N(C)C)c(C(=O)O)c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12
6.95	AttenGpKa training set	-1	-2	CN(C)[C@H]1C(O)=C(C#N)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@@H]12,C[NH+](C)[C@H]1C([O-])=C(C#N)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@H]1C([O-])=C(C#[NH+])C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@H]1C([O-])=C(C#N)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@H]1C(O)=C(C#N)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@@H]12,CN(C)[C-]1C(O)=C(C#N)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@H]1C(O)=C(C#N)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@@H]12,CN(C)[C@H]1C(O)=C(C#N)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)([O-])[C@@H]3[C@H](O)[C@@H]12	CN(C)[C@H]1C(O)=C(C#N)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)([O-])[C@@H]3[C@H](O)[C@@H]12,CN(C)[C-]1C(O)=C(C#N)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@@H]12,CN(C)[C-]1C([O-])=C(C#N)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@H]1C(O)=C(C#N)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@@H]12,CN(C)[C@H]1C(O)=C(C#N)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@H]1C([O-])=C(C#N)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)([O-])[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@H]1C(O)=C(C#N)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)([O-])[C@@H]3[C@H](O)[C@@H]12,CN(C)[C-]1C(O)=C(C#N)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)([O-])[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@H]1C([O-])=C(C#N)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@H]1C(O)=C(C#N)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@@H]12,CN(C)[C@H]1C(O)=C(C#N)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)([O-])[C@@H]3[C@H]([O-])[C@@H]12,CN(C)[C-]1C(O)=C(C#N)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@@H]12,CN(C)[C@H]1C([O-])=C(C#N)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@@H]12,CN(C)[C@H]1C([O-])=C(C#N)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@@H]12,CN(C)[C-]1C(O)=C(C#N)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@@H]12	mol30173	CN(C)C1C(O)=C(C#N)C(=O)C2(O)C(O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4C(C)(O)C3C(O)C12
11.5	AttenGpKa training set	-3	-4	CN(C)[C@H]1C([O-])=C(C#N)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)([O-])[C@@H]3[C@H]([O-])[C@@H]12,CN(C)[C@H]1C([O-])=C(C#N)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@@H]12,CN(C)[C-]1C(O)=C(C#N)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@@H]12,CN(C)[C-]1C(O)=C(C#N)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)([O-])[C@@H]3[C@H](O)[C@@H]12,CN(C)[C-]1C(O)=C(C#N)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)([O-])[C@@H]3[C@H]([O-])[C@@H]12,CN(C)[C-]1C(O)=C(C#N)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@@H]12,CN(C)[C-]1C([O-])=C(C#N)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)([O-])[C@@H]3[C@H](O)[C@@H]12,CN(C)[C-]1C(O)=C(C#N)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@@H]12,CN(C)[C-]1C([O-])=C(C#N)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@H]1C([O-])=C(C#N)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@@H]12,CN(C)[C@H]1C([O-])=C(C#N)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)([O-])[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@H]1C([O-])=C(C#N)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)([O-])[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@H]1C(O)=C(C#N)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@@H]12,CN(C)[C@H]1C(O)=C(C#N)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)([O-])[C@@H]3[C@H]([O-])[C@@H]12,CN(C)[C-]1C(O)=C(C#N)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)([O-])[C@@H]3[C@H](O)[C@@H]12,CN(C)[C-]1C([O-])=C(C#N)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@H]1C(O)=C(C#N)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)([O-])[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@H]1C([O-])=C(C#N)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@H]1C(O)=C(C#N)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)([O-])[C@@H]3[C@H]([O-])[C@@H]12,CN(C)[C-]1C([O-])=C(C#N)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@@H]12	CN(C)[C-]1C(O)=C(C#N)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)([O-])[C@@H]3[C@H]([O-])[C@@H]12,CN(C)[C@H]1C([O-])=C(C#N)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)([O-])[C@@H]3[C@H]([O-])[C@@H]12,CN(C)[C@H]1C(O)=C(C#N)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)([O-])[C@@H]3[C@H]([O-])[C@@H]12,CN(C)[C-]1C(O)=C(C#N)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)([O-])[C@@H]3[C@H]([O-])[C@@H]12,CN(C)[C@H]1C([O-])=C(C#N)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)([O-])[C@@H]3[C@H]([O-])[C@@H]12,CN(C)[C@H]1C([O-])=C(C#N)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)([O-])[C@@H]3[C@H](O)[C@@H]12,CN(C)[C-]1C([O-])=C(C#N)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)([O-])[C@@H]3[C@H](O)[C@@H]12,CN(C)[C-]1C([O-])=C(C#N)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@@H]12,CN(C)[C-]1C([O-])=C(C#N)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)([O-])[C@@H]3[C@H]([O-])[C@@H]12,CN(C)[C-]1C([O-])=C(C#N)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@@H]12,CN(C)[C-]1C([O-])=C(C#N)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@@H]12,CN(C)[C-]1C(O)=C(C#N)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)([O-])[C@@H]3[C@H](O)[C@@H]12,CN(C)[C-]1C(O)=C(C#N)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@@H]12,CN(C)[C-]1C([O-])=C(C#N)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)([O-])[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@H]1C([O-])=C(C#N)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@@H]12	mol30173	CN(C)C1C(O)=C(C#N)C(=O)C2(O)C(O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4C(C)(O)C3C(O)C12
5.0	AttenGpKa training set	0	-1	C=CC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O,C=CC1=C(C)/C(=C/C2=[NH+]/C(=C\c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])C(CCC(=O)O)=C2C)NC1=O,C=CC1=C(C)/C(=C/C2=[NH+]/C(=C\c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)C(CCC(=O)[O-])=C2C)NC1=O	C=CC1=C(C)/C(=C/C2=N/C(=C\c3[n-]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O,C=CC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])C(CCC(=O)O)=C2C)NC1=O,C=CC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)[N-]C1=O,C=CC1=C(C)/C(=C/C2=[NH+]/C(=C\c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])C(CCC(=O)[O-])=C2C)NC1=O,C=CC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4/[N-]C(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O,C=CC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)C(CCC(=O)[O-])=C2C)NC1=O	mol30174	C=CC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O
7.2	AttenGpKa training set	-1	-2	C=CC1=C(C)/C(=C/C2=N/C(=C\c3[n-]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O,C=CC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])C(CCC(=O)O)=C2C)NC1=O,C=CC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)[N-]C1=O,C=CC1=C(C)/C(=C/C2=[NH+]/C(=C\c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])C(CCC(=O)[O-])=C2C)NC1=O,C=CC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4/[N-]C(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O,C=CC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)C(CCC(=O)[O-])=C2C)NC1=O	C=CC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])C(CCC(=O)O)=C2C)[N-]C1=O,C=CC1=C(C)/C(=C/C2=N/C(=C\c3[n-]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)[N-]C1=O,C=CC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4/[N-]C(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)[N-]C1=O,C=CC1=C(C)/C(=C/C2=N/C(=C\c3[n-]c(/C=C4/[N-]C(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O,C=CC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])C(CCC(=O)[O-])=C2C)NC1=O,C=CC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)C(CCC(=O)[O-])=C2C)[N-]C1=O,C=CC1=C(C)/C(=C/C2=N/C(=C\c3[n-]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)C(CCC(=O)[O-])=C2C)NC1=O,C=CC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4/[N-]C(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])C(CCC(=O)O)=C2C)NC1=O,C=CC1=C(C)/C(=C/C2=N/C(=C\c3[n-]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])C(CCC(=O)O)=C2C)NC1=O,C=CC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4/[N-]C(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)C(CCC(=O)[O-])=C2C)NC1=O	mol30174	C=CC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O
7.75	AttenGpKa training 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[C@@H](C)[C@]2(O)OC)O[C@@H](CO)[C@H]([OH2+])[C@H]1O,CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H]([OH2+])[C@@H]([OH2+])[C@H](NC(=N)N)[C@@H](O)[C@@H]3CC(=N)N)O[C@@H](C)[C@]2(O)OC)O[C@@H](CO)[C@H](O)[C@H]1O,CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H]([OH2+])[C@H](NC(=N)N)[C@@H]([OH2+])[C@@H]3CC(=N)N)O[C@@H](C)[C@]2(O)OC)O[C@@H](CO)[C@H](O)[C@H]1O,CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H]([OH2+])[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]3CC(=N)N)O[C@@H](C)[C@]2(O)OC)O[C@@H](CO)[C@H](O)[C@H]1O,C[NH2+][C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H]([OH2+])[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3CC(=N)N)O[C@@H](C)[C@]2(O)OC)O[C@@H](CO)[C@H](O)[C@H]1O,CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3CC(=N)N)O[C@@H](C)[C@]2(O)OC)O[C@@H](C[OH2+])[C@H](O)[C@H]1[OH2+],CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]3CC(=N)N)O[C@@H](C)[C@]2(O)OC)O[C@@H](C[OH2+])[C@H](O)[C@H]1O,C[NH2+][C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3CC(N)=[NH2+])O[C@@H](C)[C@]2(O)OC)O[C@@H](CO)[C@H](O)[C@H]1O,CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H]([OH2+])[C@H](NC(=N)N)[C@@H](O)[C@@H]3CC(=N)N)O[C@@H](C)[C@]2(O)OC)O[C@@H](CO)[C@H]([OH2+])[C@H]1O,CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H]([OH2+])[C@@H]3CC(=N)N)O[C@@H](C)[C@]2(O)OC)O[C@@H](C[OH2+])[C@H](O)[C@H]1O,CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3CC(N)=[NH2+])O[C@@H](C)[C@]2(O)OC)O[C@@H](C[OH2+])[C@H](O)[C@H]1O,C[NH2+][C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]3CC(=N)N)O[C@@H](C)[C@]2(O)OC)O[C@@H](CO)[C@H](O)[C@H]1O,CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H]([OH2+])[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]3CC(=N)N)O[C@@H](C)[C@]2(O)OC)O[C@@H](CO)[C@H](O)[C@H]1O,C[NH2+][C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3CC(=N)N)O[C@@H](C)[C@]2(O)OC)O[C@@H](CO)[C@H](O)[C@H]1[OH2+],CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]3CC(N)=[NH2+])O[C@@H](C)[C@]2(O)OC)O[C@@H](CO)[C@H](O)[C@H]1O,CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3CC(=N)N)O[C@@H](C)[C@]2(O)OC)O[C@@H](C[OH2+])[C@H]([OH2+])[C@H]1O,CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H]([OH2+])[C@H](NC(=N)N)[C@@H](O)[C@@H]3CC(=N)N)O[C@@H](C)[C@]2(O)OC)O[C@@H](CO)[C@H](O)[C@H]1[OH2+],CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3CC(=N)N)O[C@@H](C)[C@]2(O)OC)O[C@@H](CO)[C@H]([OH2+])[C@H]1[OH2+],CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H]([OH2+])[C@@H]3CC(=N)N)O[C@@H](C)[C@]2(O)OC)O[C@@H](CO)[C@H](O)[C@H]1[OH2+],CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H]([OH2+])[C@H](NC(=N)N)[C@@H](O)[C@@H]3CC(N)=[NH2+])O[C@@H](C)[C@]2(O)OC)O[C@@H](CO)[C@H](O)[C@H]1O,CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H]([OH2+])[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3CC(=N)N)O[C@@H](C)[C@]2(O)OC)O[C@@H](CO)[C@H]([OH2+])[C@H]1O,CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H]([OH2+])[C@@H]3CC(=N)N)O[C@@H](C)[C@]2(O)OC)O[C@@H](CO)[C@H]([OH2+])[C@H]1O,CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3CC(N)=[NH2+])O[C@@H](C)[C@]2(O)OC)O[C@@H](CO)[C@H](O)[C@H]1[OH2+],C[NH2+][C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H]([OH2+])[C@H](NC(=N)N)[C@@H](O)[C@@H]3CC(=N)N)O[C@@H](C)[C@]2(O)OC)O[C@@H](CO)[C@H](O)[C@H]1O,CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H]([OH2+])[C@@H]3CC(N)=[NH2+])O[C@@H](C)[C@]2(O)OC)O[C@@H](CO)[C@H](O)[C@H]1O,CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]3CC(=N)N)O[C@@H](C)[C@]2(O)OC)O[C@@H](CO)[C@H]([OH2+])[C@H]1O,C[NH2+][C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3CC(=N)N)O[C@@H](C)[C@]2(O)OC)O[C@@H](C[OH2+])[C@H](O)[C@H]1O,CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H]([OH2+])[C@@H](O)[C@H](NC(=N)N)[C@@H]([OH2+])[C@@H]3CC(=N)N)O[C@@H](C)[C@]2(O)OC)O[C@@H](CO)[C@H](O)[C@H]1O,CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H]([OH2+])[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3CC(=N)N)O[C@@H](C)[C@]2(O)OC)O[C@@H](CO)[C@H](O)[C@H]1[OH2+],CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3CC(N)=[NH2+])O[C@@H](C)[C@]2(O)OC)O[C@@H](CO)[C@H]([OH2+])[C@H]1O,C[NH2+][C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H]([OH2+])[C@@H]3CC(=N)N)O[C@@H](C)[C@]2(O)OC)O[C@@H](CO)[C@H](O)[C@H]1O,CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H]([OH2+])[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3CC(=N)N)O[C@@H](C)[C@]2(O)OC)O[C@@H](C[OH2+])[C@H](O)[C@H]1O	mol30175	CN[C@@H]1[C@H](OC2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3CC(=N)N)O[C@@H](C)[C@]2(O)OC)O[C@@H](CO)[C@H](O)[C@H]1O
6.4	AttenGpKa training set	1	0	CN1C[C@H](C(=O)N[C@@]2(C)O[C@]3(O)[C@H]4CCCN4C(=O)[C@@H](Cc4ccccc4)N3C2=[OH+])C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,CN1C[C@H](C(=[OH+])N[C@@]2(C)O[C@]3(O)[C@H]4CCCN4C(=O)[C@@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,CN1C[C@H](C(=O)N[C@@]2(C)O[C@]3(O)[C@H]4CCCN4C(=[OH+])[C@@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,C[NH+]1C[C@H](C(=O)N[C@@]2(C)O[C@]3(O)[C@H]4CCCN4C(=O)[C@@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21	CN1C[C@H](C(=O)N[C@@]2(C)O[C@]3(O)[C@H]4CCCN4C(=O)[C@@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,C[NH+]1C[C@H](C(=O)N[C@@]2(C)O[C@]3([O-])[C@H]4CCCN4C(=O)[C@@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21	mol30176	CN1C[C@H](C(=O)N[C@@]2(C)O[C@]3(O)[C@H]4CCCN4C(=O)[C@@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
6.9	AttenGpKa training set	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
3.26	AttenGpKa training set	2	1	CC(C)OC(=O)O[C@@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3c[nH+]c(N)s3)C(=[OH+])N12,CC(C)OC(=[OH+])O[C@@H](C)OC(=O)C1=C(COC(=[OH+])N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3cnc(N)s3)C(=O)N12,CC(C)OC(=O)O[C@@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=[OH+])C(=N)c3cnc(N)s3)C(=[OH+])N12,CC(C)OC(=[OH+])O[C@@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=[NH2+])c3cnc(N)s3)C(=O)N12,CC(C)OC(=O)O[C@@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3c[nH+]c([NH3+])s3)C(=O)N12,CC(C)OC(=O)O[C@@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=[OH+])C(=[NH2+])c3cnc(N)s3)C(=O)N12,CC(C)OC(=O)O[C@@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=[NH2+])c3cnc(N)s3)C(=[OH+])N12,CC(C)OC(=O)O[C@@H](C)OC(=[OH+])C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3cnc(N)s3)C(=[OH+])N12,CC(C)OC(=O)O[C@@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=[OH+])C(=N)c3c[nH+]c(N)s3)C(=O)N12,CC(C)OC(=[OH+])O[C@@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3c[nH+]c(N)s3)C(=O)N12,CC(C)OC(=O)O[C@@H](C)OC(=[OH+])C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=[OH+])C(=N)c3cnc(N)s3)C(=O)N12,CC(C)OC(=O)O[C@@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=[OH+])C(=N)c3cnc([NH3+])s3)C(=O)N12,CC(C)OC(=[OH+])O[C@@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3cnc(N)s3)C(=[OH+])N12,CC(C)OC(=O)O[C@@H](C)OC(=[OH+])C1=C(COC(=[OH+])N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3cnc(N)s3)C(=O)N12,CC(C)OC(=O)O[C@@H](C)OC(=O)C1=C(COC(=[OH+])N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3cnc(N)s3)C(=[OH+])N12,CC(C)OC(=[OH+])O[C@@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=[OH+])C(=N)c3cnc(N)s3)C(=O)N12,CC(C)OC(=O)O[C@@H](C)OC(=O)C1=C(COC(=[OH+])N(C)C)CS[C@@H]2[C@H](NC(=[OH+])C(=N)c3cnc(N)s3)C(=O)N12,CC(C)OC(=O)O[C@@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=[NH2+])c3c[nH+]c(N)s3)C(=O)N12,CC(C)OC(=O)O[C@@H](C)OC(=[OH+])C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=[NH2+])c3cnc(N)s3)C(=O)N12,CC(C)OC(=O)O[C@@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=[NH2+])c3cnc([NH3+])s3)C(=O)N12,CC(C)OC(=O)O[C@@H](C)OC(=O)C1=C(COC(=[OH+])N(C)C)CS[C@@H]2[C@H](NC(=O)C(=[NH2+])c3cnc(N)s3)C(=O)N12,CC(C)OC(=O)O[C@@H](C)OC(=O)C1=C(COC(=[OH+])N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3cnc([NH3+])s3)C(=O)N12,CC(C)OC(=O)O[C@@H](C)OC(=O)C1=C(COC(=[OH+])N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3c[nH+]c(N)s3)C(=O)N12,CC(C)OC(=O)O[C@@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3cnc([NH3+])s3)C(=[OH+])N12,CC(C)OC(=O)O[C@@H](C)OC(=[OH+])C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3cnc([NH3+])s3)C(=O)N12,CC(C)OC(=O)O[C@@H](C)OC(=[OH+])C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3c[nH+]c(N)s3)C(=O)N12,CC(C)OC(=[OH+])O[C@@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3cnc([NH3+])s3)C(=O)N12,CC(C)OC(=[OH+])O[C@@H](C)OC(=[OH+])C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3cnc(N)s3)C(=O)N12	CC(C)OC(=O)O[C@@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3cnc(N)s3)C(=[OH+])N12,CC(C)OC(=O)O[C@@H](C)OC(=[OH+])C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3cnc(N)s3)C(=O)N12,CC(C)OC(=O)O[C@@H](C)OC(=O)C1=C(COC(=[OH+])N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3cnc(N)s3)C(=O)N12,CC(C)OC(=O)O[C@@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=[OH+])C(=N)c3cnc(N)s3)C(=O)N12,CC(C)OC(=O)O[C@@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3cnc([NH3+])s3)C(=O)N12,CC(C)OC(=O)O[C@@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=[NH2+])c3cnc(N)s3)C(=O)N12,CC(C)OC(=O)O[C@@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3c[nH+]c(N)s3)C(=O)N12,CC(C)OC(=[OH+])O[C@@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3cnc(N)s3)C(=O)N12	mol30177	CC(C)OC(=O)OC(C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3cnc(N)s3)C(=O)N12
5.6	AttenGpKa training set	0	-1	C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O	C=CC1=C(C)/C(=C/c2[n-]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O,C=CC1=C(C)/C(=C/c2[nH]c(Cc3[n-]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O,C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)[N-]C1=O,C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])c(CCC(=O)O)c2C)NC1=O,C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4/[N-]C(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O,C=CC1=C(C)/C(=C/c2[nH]c([CH-]c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O,C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)[O-])c2C)NC1=O	mol30178	C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O
6.7	AttenGpKa training set	-1	-2	C=CC1=C(C)/C(=C/c2[n-]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O,C=CC1=C(C)/C(=C/c2[nH]c(Cc3[n-]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O,C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)[N-]C1=O,C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])c(CCC(=O)O)c2C)NC1=O,C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4/[N-]C(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O,C=CC1=C(C)/C(=C/c2[nH]c([CH-]c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O,C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)[O-])c2C)NC1=O	C=CC1=C(C)/C(=C/c2[n-]c(Cc3[nH]c(/C=C4/[N-]C(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O,C=CC1=C(C)/C(=C/c2[nH]c([CH-]c3[n-]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O,C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])c(CCC(=O)[O-])c2C)NC1=O,C=CC1=C(C)/C(=C/c2[nH]c([CH-]c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)[N-]C1=O,C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)[O-])c2C)[N-]C1=O,C=CC1=C(C)/C(=C/c2[nH]c([CH-]c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])c(CCC(=O)O)c2C)NC1=O,C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])c(CCC(=O)O)c2C)[N-]C1=O,C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4/[N-]C(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])c(CCC(=O)O)c2C)NC1=O,C=CC1=C(C)/C(=C/c2[n-]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])c(CCC(=O)O)c2C)NC1=O,C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4/[N-]C(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)[N-]C1=O,C=CC1=C(C)/C(=C/c2[nH]c(Cc3[n-]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)[O-])c2C)NC1=O,C=CC1=C(C)/C(=C/c2[nH]c(Cc3[n-]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])c(CCC(=O)O)c2C)NC1=O,C=CC1=C(C)/C(=C/c2[n-]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)[O-])c2C)NC1=O,C=CC1=C(C)/C(=C/c2[n-]c(Cc3[n-]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O,C=CC1=C(C)/C(=C/c2[n-]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)[N-]C1=O,C=CC1=C(C)/C(=C/c2[n-]c([CH-]c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O,C=CC1=C(C)/C(=C/c2[nH]c([CH-]c3[nH]c(/C=C4/[N-]C(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O,C=CC1=C(C)/C(=C/c2[nH]c(Cc3[n-]c(/C=C4/[N-]C(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O,C=CC1=C(C)/C(=C/c2[nH]c([CH-]c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)[O-])c2C)NC1=O,C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4/[N-]C(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)[O-])c2C)NC1=O,C=CC1=C(C)/C(=C/c2[nH]c(Cc3[n-]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)[N-]C1=O	mol30178	C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O
3.9	AttenGpKa training set	0	-1	CCC1=C(C)C(=O)N/C1=C\C1=N/C(=C\c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)C(CCC(=O)O)=C1C,CCC1=C(C)C(=O)N/C1=C\C1=[NH+]/C(=C\c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)C(CCC(=O)[O-])=C1C,CCC1=C(C)C(=O)N/C1=C\C1=[NH+]/C(=C\c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)[O-])C(CCC(=O)O)=C1C	CCC1=C(C)C(=O)N/C1=C\C1=N/C(=C\c2[n-]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)C(CCC(=O)O)=C1C,CCC1=C(C)C(=O)N/C1=C\C1=[NH+]/C(=C\c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)[O-])C(CCC(=O)[O-])=C1C,CCC1=C(C)C(=O)N/C1=C\C1=N/C(=C\c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)C(CCC(=O)[O-])=C1C,CCC1=C(C)C(=O)N/C1=C\C1=N/C(=C\c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)[O-])C(CCC(=O)O)=C1C,CCC1=C(C)C(=O)N/C1=C\C1=N/C(=C\c2[nH]c(/C=C3/[N-]C(=O)C(C)=C3CC)c(C)c2CCC(=O)O)C(CCC(=O)O)=C1C,CCC1=C(C)C(=O)[N-]/C1=C\C1=N/C(=C\c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)C(CCC(=O)O)=C1C	mol30179	CCC1=C(C)C(=O)N/C1=C\C1=N/C(=C\c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)C(CCC(=O)O)=C1C
5.3	AttenGpKa training set	0	-1	CCC1=C(C)C(=O)N/C1=C\C1=N/C(=C\c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)C(CCC(=O)O)=C1C,CCC1=C(C)C(=O)N/C1=C\C1=[NH+]/C(=C\c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)C(CCC(=O)[O-])=C1C,CCC1=C(C)C(=O)N/C1=C\C1=[NH+]/C(=C\c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)[O-])C(CCC(=O)O)=C1C	CCC1=C(C)C(=O)N/C1=C\C1=N/C(=C\c2[n-]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)C(CCC(=O)O)=C1C,CCC1=C(C)C(=O)N/C1=C\C1=[NH+]/C(=C\c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)[O-])C(CCC(=O)[O-])=C1C,CCC1=C(C)C(=O)N/C1=C\C1=N/C(=C\c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)C(CCC(=O)[O-])=C1C,CCC1=C(C)C(=O)N/C1=C\C1=N/C(=C\c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)[O-])C(CCC(=O)O)=C1C,CCC1=C(C)C(=O)N/C1=C\C1=N/C(=C\c2[nH]c(/C=C3/[N-]C(=O)C(C)=C3CC)c(C)c2CCC(=O)O)C(CCC(=O)O)=C1C,CCC1=C(C)C(=O)[N-]/C1=C\C1=N/C(=C\c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)C(CCC(=O)O)=C1C	mol30179	CCC1=C(C)C(=O)N/C1=C\C1=N/C(=C\c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)C(CCC(=O)O)=C1C
8.67	AttenGpKa training set	1	0	CCc1c2c([nH+]c3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC,CCc1c2c(nc3ccc(OC(=O)N4CCC([NH+]5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC	CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC	mol407	CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
4.2	AttenGpKa training set	0	-1	CCC1=C(C)C(=O)N/C1=C\c1[nH]c(Cc2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)c(CCC(=O)O)c1C	CCC1=C(C)C(=O)N/C1=C\c1[nH]c([CH-]c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)c(CCC(=O)O)c1C,CCC1=C(C)C(=O)N/C1=C\c1[nH]c(Cc2[nH]c(/C=C3/[N-]C(=O)C(C)=C3CC)c(C)c2CCC(=O)O)c(CCC(=O)O)c1C,CCC1=C(C)C(=O)N/C1=C\c1[nH]c(Cc2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)[O-])c(CCC(=O)O)c1C,CCC1=C(C)C(=O)N/C1=C\c1[nH]c(Cc2[n-]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)c(CCC(=O)O)c1C	mol30180	CCC1=C(C)C(=O)N/C1=C\c1[nH]c(Cc2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)c(CCC(=O)O)c1C
4.9	AttenGpKa training set	0	-1	CCC1=C(C)C(=O)N/C1=C\c1[nH]c(Cc2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)c(CCC(=O)O)c1C	CCC1=C(C)C(=O)N/C1=C\c1[nH]c([CH-]c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)c(CCC(=O)O)c1C,CCC1=C(C)C(=O)N/C1=C\c1[nH]c(Cc2[nH]c(/C=C3/[N-]C(=O)C(C)=C3CC)c(C)c2CCC(=O)O)c(CCC(=O)O)c1C,CCC1=C(C)C(=O)N/C1=C\c1[nH]c(Cc2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)[O-])c(CCC(=O)O)c1C,CCC1=C(C)C(=O)N/C1=C\c1[nH]c(Cc2[n-]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)c(CCC(=O)O)c1C	mol30180	CCC1=C(C)C(=O)N/C1=C\c1[nH]c(Cc2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)c(CCC(=O)O)c1C
12.77	AttenGpKa training set	-1	-2	NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO[P@@](=O)(O)O[C@H]3[C@@H]([O-])[C@H](n4ccc(N)nc4=O)O[C@@H]3CO)[C@@H](O)[C@H]2O)C(=O)N1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO[P@@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4ccc(N)nc4=O)O[C@@H]3CO)[C@@H](O)[C@H]2O)C(=O)[N-]1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO[P@@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4ccc(N)nc4=O)O[C@@H]3C[O-])[C@@H](O)[C@H]2O)C(=O)N1,[NH-]c1ccn([C@@H]2O[C@H](CO)[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@@H]5C(=O)NC(N)=N[C@@H]54)[C@H](O)[C@@H]3O)[C@H]2O)c(=O)n1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[C@H]3[C@@H](O)[C@H](n4ccc(N)nc4=O)O[C@@H]3CO)[C@@H](O)[C@H]2O)C(=O)N1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO[P@@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4ccc(N)nc4=O)O[C@@H]3CO)[C@@H](O)[C@H]2[O-])C(=O)N1,[NH-]C1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO[P@@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4ccc(N)nc4=O)O[C@@H]3CO)[C@@H](O)[C@H]2O)C(=O)N1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO[P@@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4ccc(N)nc4=O)O[C@@H]3CO)[C@@H]([O-])[C@H]2O)C(=O)N1	NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO[P@@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4ccc(N)nc4=O)O[C@@H]3CO)[C@@H]([O-])[C@H]2[O-])C(=O)N1,[NH-]C1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO[P@@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4ccc([NH-])nc4=O)O[C@@H]3CO)[C@@H](O)[C@H]2O)C(=O)N1,[NH-]C1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[C@H]3[C@@H](O)[C@H](n4ccc(N)nc4=O)O[C@@H]3CO)[C@@H](O)[C@H]2O)C(=O)N1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO[P@@](=O)(O)O[C@H]3[C@@H]([O-])[C@H](n4ccc(N)nc4=O)O[C@@H]3C[O-])[C@@H](O)[C@H]2O)C(=O)N1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO[P@@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4ccc(N)nc4=O)O[C@@H]3CO)[C@@H](O)[C@H]2[O-])C(=O)[N-]1,[NH-]c1ccn([C@@H]2O[C@H](CO)[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@@H]5C(=O)NC(N)=N[C@@H]54)[C@H]([O-])[C@@H]3O)[C@H]2O)c(=O)n1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[C@H]3[C@@H](O)[C@H](n4ccc(N)nc4=O)O[C@@H]3C[O-])[C@@H](O)[C@H]2O)C(=O)N1,[NH-]c1ccn([C@@H]2O[C@H](CO)[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@@H]5C(=O)[N-]C(N)=N[C@@H]54)[C@H](O)[C@@H]3O)[C@H]2O)c(=O)n1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO[P@@](=O)(O)O[C@H]3[C@@H]([O-])[C@H](n4ccc(N)nc4=O)O[C@@H]3CO)[C@@H](O)[C@H]2[O-])C(=O)N1,[NH-]c1ccn([C@@H]2O[C@H](CO)[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@@H]5C(=O)NC(N)=N[C@@H]54)[C@H](O)[C@@H]3O)[C@H]2[O-])c(=O)n1,[NH-]c1ccn([C@@H]2O[C@H](C[O-])[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@@H]5C(=O)NC(N)=N[C@@H]54)[C@H](O)[C@@H]3O)[C@H]2O)c(=O)n1,[NH-]C1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO[P@@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4ccc(N)nc4=O)O[C@@H]3C[O-])[C@@H](O)[C@H]2O)C(=O)N1,[NH-]C1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO[P@@](=O)(O)O[C@H]3[C@@H]([O-])[C@H](n4ccc(N)nc4=O)O[C@@H]3CO)[C@@H](O)[C@H]2O)C(=O)N1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[C@H]3[C@@H]([O-])[C@H](n4ccc(N)nc4=O)O[C@@H]3CO)[C@@H](O)[C@H]2O)C(=O)N1,[NH-]C1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO[P@@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4ccc(N)nc4=O)O[C@@H]3CO)[C@@H](O)[C@H]2[O-])C(=O)N1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO[P@@](=O)(O)O[C@H]3[C@@H]([O-])[C@H](n4ccc(N)nc4=O)O[C@@H]3CO)[C@@H](O)[C@H]2O)C(=O)[N-]1,[NH-]c1ccn([C@@H]2O[C@H](CO)[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@@H]5C(=O)NC(N)=N[C@@H]54)[C@H](O)[C@@H]3[O-])[C@H]2O)c(=O)n1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO[P@@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4ccc(N)nc4=O)O[C@@H]3C[O-])[C@@H]([O-])[C@H]2O)C(=O)N1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO[P@@](=O)(O)O[C@H]3[C@@H]([O-])[C@H](n4ccc(N)nc4=O)O[C@@H]3CO)[C@@H]([O-])[C@H]2O)C(=O)N1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[C@H]3[C@@H](O)[C@H](n4ccc(N)nc4=O)O[C@@H]3CO)[C@@H]([O-])[C@H]2O)C(=O)N1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO[P@@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4ccc(N)nc4=O)O[C@@H]3CO)[C@@H]([O-])[C@H]2O)C(=O)[N-]1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO[P@@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4ccc(N)nc4=O)O[C@@H]3C[O-])[C@@H](O)[C@H]2[O-])C(=O)N1,[NH-]C1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO[P@@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4ccc(N)nc4=O)O[C@@H]3CO)[C@@H](O)[C@H]2O)C(=O)[N-]1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[C@H]3[C@@H](O)[C@H](n4ccc(N)nc4=O)O[C@@H]3CO)[C@@H](O)[C@H]2[O-])C(=O)N1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[C@H]3[C@@H](O)[C@H](n4ccc(N)nc4=O)O[C@@H]3CO)[C@@H](O)[C@H]2O)C(=O)[N-]1,[NH-]c1ccn([C@@H]2O[C@H](CO)[C@@H](O[P@](=O)([O-])OC[C@H]3O[C@@H](N4C=N[C@@H]5C(=O)NC(N)=N[C@@H]54)[C@H](O)[C@@H]3O)[C@H]2O)c(=O)n1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO[P@@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4ccc(N)nc4=O)O[C@@H]3C[O-])[C@@H](O)[C@H]2O)C(=O)[N-]1,[NH-]C1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO[P@@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4ccc(N)nc4=O)O[C@@H]3CO)[C@@H]([O-])[C@H]2O)C(=O)N1	mol30181	NC1=NC2C(N=CN2[C@@H]2O[C@H](COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4ccc(N)nc4=O)O[C@@H]3CO)[C@@H](O)[C@H]2O)C(=O)N1
12.76	AttenGpKa training set	-2	-3	[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3CO)[C@@H](O)[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H]([O-])[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3CO)[C@@H](O)[C@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[n-]c4=O)O[C@H]3CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3CO)[C@@H](O)[C@H]2[O-])c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[C@@H]3[C@H]([O-])[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[n-]c4=O)O[C@H]3CO)[C@@H]([O-])[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3CO)[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3C[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3CO)[C@@H]([O-])[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3C[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H]([O-])[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3CO)[C@@H](O)[C@H]2[O-])c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H]([O-])[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3C[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H]([O-])[C@@H](n4ccc(=O)[n-]c4=O)O[C@H]3CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3C[O-])[C@@H]([O-])[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[n-]c4=O)O[C@H]3CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[n-]c4=O)O[C@H]3C[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3CO)[C@@H]([O-])[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[n-]c4=O)O[C@H]3CO)[C@@H](O)[C@H]2[O-])c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3C[O-])[C@@H](O)[C@H]2[O-])c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3CO)[C@@H](O)[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H]([O-])[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3CO)[C@@H]([O-])[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3CO)[C@@H](O)[C@H]2[O-])c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3C[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[n-]c4=O)O[C@H]3CO)[C@@H](O)[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3CO)[C@@H]([O-])[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H]([O-])[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3CO)[C@@H](O)[C@H]2O)c(=O)[n-]1	Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[C@@H]3[C@H]([O-])[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3CO)[C@@H](O)[C@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H]([O-])[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3C[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[n-]c4=O)O[C@H]3CO)[C@@H](O)[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H]([O-])[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3CO)[C@@H](O)[C@H]2[O-])c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[n-]c4=O)O[C@H]3CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[C@@H]3[C@H]([O-])[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3C[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[n-]c4=O)O[C@H]3C[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H]([O-])[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3C[O-])[C@@H]([O-])[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[C@@H]3[C@H]([O-])[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3CO)[C@@H](O)[C@H]2O)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H]([O-])[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3CO)[C@@H]([O-])[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[n-]c4=O)O[C@H]3CO)[C@@H](O)[C@H]2[O-])c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3C[O-])[C@@H](O)[C@H]2[O-])c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3CO)[C@@H](O)[C@H]2[O-])c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[n-]c4=O)O[C@H]3CO)[C@@H](O)[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H]([O-])[C@@H](n4ccc(=O)[n-]c4=O)O[C@H]3CO)[C@@H](O)[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[n-]c4=O)O[C@H]3C[O-])[C@@H](O)[C@H]2[O-])c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3C[O-])[C@@H]([O-])[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[n-]c4=O)O[C@H]3C[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[n-]c4=O)O[C@H]3CO)[C@@H](O)[C@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3CO)[C@@H](O)[C@H]2[O-])c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H]([O-])[C@@H](n4ccc(=O)[n-]c4=O)O[C@H]3C[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[n-]c4=O)O[C@H]3CO)[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3C[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3CO)[C@@H]([O-])[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3C[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[C@@H]3[C@H]([O-])[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3CO)[C@@H]([O-])[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3C[O-])[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[n-]c4=O)O[C@H]3C[O-])[C@@H]([O-])[C@H]2O)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H]([O-])[C@@H](n4ccc(=O)[n-]c4=O)O[C@H]3CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3C[O-])[C@@H]([O-])[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3CO)[C@@H]([O-])[C@H]2O)c(=O)[n-]1	mol30182	Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
7.16	AttenGpKa training set	0	-1	O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O	O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H]([O-])[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc([O-])c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O	mol30183	O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O
9.05	AttenGpKa training set	-2	-3	O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc([O-])c3c2=O)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc([O-])c3c2=O)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc([O-])cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc([O-])c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc(O)c3c2=O)[C@H](O)[C@@H]([O-])[C@@H]1O,O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc([O-])c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H]([O-])[C@@H](O)[C@@H]1[O-],O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc([O-])c3c2=O)[C@H](O)[C@@H]([O-])[C@@H]1O,O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H]([O-])[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc(O)cc(O)c3c2=O)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H]([O-])[C@@H]1[O-],O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc(O)c3c2=O)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H]([O-])[C@@H]([O-])[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc(O)cc([O-])c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H]([O-])[C@@H]1O	O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc([O-])c3c2=O)[C@H]([O-])[C@@H](O)[C@@H]1[O-],O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc(O)cc([O-])c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H]([O-])[C@@H]1[O-],O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc(O)cc([O-])c3c2=O)[C@H](O)[C@@H]([O-])[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc([O-])cc(O)c3c2=O)[C@H](O)[C@@H]([O-])[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc(O)c3c2=O)[C@H](O)[C@@H]([O-])[C@@H]1[O-],O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc([O-])cc(O)c3c2=O)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H]([O-])[C@@H]([O-])[C@@H]1O,O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc(O)cc(O)c3c2=O)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc([O-])c3c2=O)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H]([O-])[C@@H]([O-])[C@@H]1[O-],O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc([O-])c3c2=O)[C@H](O)[C@@H]([O-])[C@@H]1O,O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc([O-])cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H]([O-])[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc(O)c3c2=O)[C@H]([O-])[C@@H](O)[C@@H]1[O-],O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc([O-])c3c2=O)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc(O)c3c2=O)[C@H](O)[C@@H]([O-])[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc([O-])c3c2=O)[C@H](O)[C@@H]([O-])[C@@H]1[O-],O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc(O)c3c2=O)[C@H]([O-])[C@@H]([O-])[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc(O)cc(O)c3c2=O)[C@H]([O-])[C@@H]([O-])[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc([O-])c3c2=O)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc([O-])cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc([O-])c3c2=O)[C@H]([O-])[C@@H]([O-])[C@@H]1O,O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc([O-])c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc([O-])c3c2=O)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc(O)c3c2=O)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc([O-])cc([O-])c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc([O-])c3c2=O)[C@H](O)[C@@H]([O-])[C@@H]1O,O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H]([O-])[C@@H](O)[C@@H]1[O-],O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H]([O-])[C@@H]1[O-]	mol30183	O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O
10.54	AttenGpKa training set	-3	-4	O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc([O-])c3c2=O)[C@H]([O-])[C@@H](O)[C@@H]1[O-],O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc(O)cc([O-])c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H]([O-])[C@@H]1[O-],O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc(O)cc([O-])c3c2=O)[C@H](O)[C@@H]([O-])[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc([O-])cc(O)c3c2=O)[C@H](O)[C@@H]([O-])[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc(O)c3c2=O)[C@H](O)[C@@H]([O-])[C@@H]1[O-],O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc([O-])cc(O)c3c2=O)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H]([O-])[C@@H]([O-])[C@@H]1O,O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc(O)cc(O)c3c2=O)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc([O-])c3c2=O)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H]([O-])[C@@H]([O-])[C@@H]1[O-],O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc([O-])c3c2=O)[C@H](O)[C@@H]([O-])[C@@H]1O,O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc([O-])cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H]([O-])[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc(O)c3c2=O)[C@H]([O-])[C@@H](O)[C@@H]1[O-],O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc([O-])c3c2=O)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc(O)c3c2=O)[C@H](O)[C@@H]([O-])[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc([O-])c3c2=O)[C@H](O)[C@@H]([O-])[C@@H]1[O-],O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc(O)c3c2=O)[C@H]([O-])[C@@H]([O-])[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc(O)cc(O)c3c2=O)[C@H]([O-])[C@@H]([O-])[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc([O-])c3c2=O)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc([O-])cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc([O-])c3c2=O)[C@H]([O-])[C@@H]([O-])[C@@H]1O,O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc([O-])c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc([O-])c3c2=O)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc(O)c3c2=O)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc([O-])cc([O-])c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc([O-])c3c2=O)[C@H](O)[C@@H]([O-])[C@@H]1O,O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H]([O-])[C@@H](O)[C@@H]1[O-],O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H]([O-])[C@@H]1[O-]	O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H]([O-])[C@@H]1[O-],O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc(O)cc(O)c3c2=O)[C@H]([O-])[C@@H]([O-])[C@@H]1[O-],O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc([O-])c3c2=O)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc([O-])cc(O)c3c2=O)[C@H](O)[C@@H]([O-])[C@@H]1[O-],O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc([O-])cc([O-])c3c2=O)[C@H](O)[C@@H]([O-])[C@@H]1O,O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc([O-])c3c2=O)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc([O-])cc([O-])c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc(O)cc([O-])c3c2=O)[C@H](O)[C@@H]([O-])[C@@H]1O,O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc([O-])cc(O)c3c2=O)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc(O)cc(O)c3c2=O)[C@H]([O-])[C@@H]([O-])[C@@H]1O,O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc([O-])c3c2=O)[C@H](O)[C@@H]([O-])[C@@H]1[O-],O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc([O-])cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc(O)c3c2=O)[C@H]([O-])[C@@H]([O-])[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc(O)cc([O-])c3c2=O)[C@H]([O-])[C@@H](O)[C@@H]1[O-],O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc(O)cc([O-])c3c2=O)[C@H](O)[C@@H]([O-])[C@@H]1[O-],O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc([O-])c3c2=O)[C@H]([O-])[C@@H]([O-])[C@@H]1[O-],O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc(O)cc([O-])c3c2=O)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc(O)c3c2=O)[C@H]([O-])[C@@H](O)[C@@H]1[O-],O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc(O)cc([O-])c3c2=O)[C@H]([O-])[C@@H]([O-])[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc(O)c3c2=O)[C@H]([O-])[C@@H]([O-])[C@@H]1[O-],O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H]([O-])[C@@H]([O-])[C@@H]1[O-],O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc([O-])cc(O)c3c2=O)[C@H]([O-])[C@@H]([O-])[C@@H]1O,O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc(O)cc([O-])c3c2=O)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc([O-])cc(O)c3c2=O)[C@H](O)[C@@H]([O-])[C@@H]1O,O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc([O-])c3c2=O)[C@H]([O-])[C@@H](O)[C@@H]1[O-],O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc([O-])c3c2=O)[C@H]([O-])[C@@H](O)[C@@H]1[O-],O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc(O)c3c2=O)[C@H](O)[C@@H]([O-])[C@@H]1[O-],O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc(O)cc(O)c3c2=O)[C@H]([O-])[C@@H](O)[C@@H]1[O-],O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc([O-])cc([O-])c3c2=O)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc([O-])cc([O-])c3c2=O)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc([O-])c3c2=O)[C@H]([O-])[C@@H]([O-])[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc([O-])c3c2=O)[C@H]([O-])[C@@H]([O-])[C@@H]1O	mol30183	O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O
1.69	AttenGpKa training set	2	1	Nc1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](CO)C[C@H]3O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c([NH3+])nc54)C[C@@H]3O)c2[nH+]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)[nH+]c43)C[C@@H]2O)c(=[OH+])[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](C[OH2+])C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=[OH+])[nH]c(N)nc43)C[C@@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[C@@H]4C[C@@H](CO)O[C@H]4n4c[nH+]c5c(=O)[nH]c([NH3+])nc54)O3)c2[nH+]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=[OH+])[nH]c(N)[nH+]c43)C[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](C[OH2+])C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=[OH+])[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@](O)(=[OH+])O[C@@H]3C[C@@H](CO)O[C@H]3n3cnc4c(=O)[nH]c([NH3+])nc43)O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=[OH+])[nH]c(N)nc43)C[C@@H]2[OH2+])c(=O)[nH]1,Nc1nc2c([nH+]cn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[C@@H]3C[C@@H](CO)O[C@H]3n3c[nH+]c4c(=O)[nH]c([NH3+])nc43)O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@@H]3C[C@@H](C[OH2+])O[C@H]3n3c[nH+]c4c(=O)[nH]c(N)nc43)O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3c[nH+]c4c(=O)[nH]c([NH3+])nc43)C[C@@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[C@@H]4C[C@@H](CO)O[C@H]4n4cnc5c(=O)[nH]c([NH3+])[nH+]c54)O3)c2[nH+]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[C@@H]3C[C@@H](CO)O[C@H]3n3c[nH+]c4c(=O)[nH]c([NH3+])[nH+]c43)O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c([NH3+])[nH+]c43)C[C@@H]2O)c(=O)[nH]1,Nc1nc2c([nH+]cn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[C@@H]3C[C@@H](CO)O[C@H]3n3c[nH+]c4c(=O)[nH]c(N)[nH+]c43)O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@@](O)(=[OH+])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2[OH2+])c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@@H]3C[C@@H](CO)O[C@H]3n3cnc4c(=[OH+])[nH]c([NH3+])nc43)O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=[OH+])[nH]c(N)nc43)C[C@@H]2O)c(=[OH+])[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](C[OH2+])C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3c[nH+]c4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)C[C@H]3O[P@](=O)([O-])OC[C@H]3O[C@@H](n4c[nH+]c5c(=O)[nH]c(N)[nH+]c54)C[C@@H]3O)c2[nH+]1,Nc1nc2c([nH+]cn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@@H]3C[C@@H](CO)O[C@H]3n3cnc4c(=O)[nH]c(N)[nH+]c43)O2)c(=O)[nH]1,Nc1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)C[C@H]3O[P@](=O)([O-])OC[C@H]3O[C@@H](n4c[nH+]c5c(=O)[nH]c([NH3+])nc54)C[C@@H]3O)c2[nH+]1,Nc1nc2c(ncn2[C@@H]2O[C@H](C[OH2+])C[C@H]2O[P@@](O)(=[OH+])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](C[OH2+])C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)[nH+]c43)C[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=[OH+])[nH]c([NH3+])nc43)C[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@@H]3C[C@@H](CO)O[C@H]3n3cnc4c(=O)[nH]c(N)[nH+]c43)O2)c(=[OH+])[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@@H]3C[C@@H](C[OH2+])O[C@H]3n3cnc4c(=O)[nH]c(N)[nH+]c43)O2)c(=O)[nH]1,[NH3+]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[C@@H]3C[C@@H](CO)O[C@H]3n3c[nH+]c4c(=O)[nH]c([NH3+])nc43)O2)c(=O)[nH]1,Nc1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](CO)C[C@H]3O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)[nH+]c54)C[C@@H]3O)c2[nH+]1,Nc1nc2c([nH+]cn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c([NH3+])nc43)C[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2[OH2+])c(=[OH+])[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3c[nH+]c4c(=O)[nH]c(N)nc43)C[C@@H]2[OH2+])c(=O)[nH]1	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@@](O)(=[OH+])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@@H]3C[C@@H](CO)O[C@H]3n3cnc4c(=O)[nH]c(N)[nH+]c43)O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3c[nH+]c4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)([O-])OC[C@H]2O[C@@H](n3c[nH+]c4c(=O)[nH]c(N)[nH+]c43)C[C@@H]2O)c(=O)[nH]1,Nc1nc2c([nH+]cn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[C@@H]3C[C@@H](CO)O[C@H]3n3cnc4c(=O)[nH]c([NH3+])nc43)O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[C@@H]3C[C@@H](CO)O[C@H]3n3c[nH+]c4c(=O)[nH]c([NH3+])nc43)O2)c(=O)[nH]1,[NH3+]c1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c([NH3+])nc43)C[C@@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)C[C@H]3O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c([NH3+])nc54)C[C@@H]3O)c2[nH+]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=[OH+])[nH]c(N)nc43)C[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c([NH3+])nc43)C[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@@H]3C[C@@H](CO)O[C@H]3n3cnc4c(=O)[nH]c([NH3+])nc43)O2)c(=O)[nH]1,Nc1nc2c([nH+]cn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c([NH3+])nc43)C[C@@H]2O)c(=O)[nH]1,Nc1nc2c([nH+]cn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[C@@H]3C[C@@H](CO)O[C@H]3n3cnc4c(=O)[nH]c(N)[nH+]c43)O2)c(=O)[nH]1,Nc1nc2c([nH+]cn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)[nH+]c43)C[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@@H]3C[C@@H](CO)O[C@H]3n3c[nH+]c4c(=O)[nH]c(N)nc43)O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)[nH+]c43)C[C@@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)C[C@H]3O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)[nH+]c54)C[C@@H]3O)c2[nH+]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2[OH2+])c(=O)[nH]1,Nc1nc2c([nH+]cn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)([O-])OC[C@H]2O[C@@H](n3c[nH+]c4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c([NH3+])[nH+]c43)C[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[C@@H]3C[C@@H](CO)O[C@H]3n3cnc4c(=O)[nH]c([NH3+])[nH+]c43)O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)([O-])OC[C@H]2O[C@@H](n3c[nH+]c4c(=O)[nH]c([NH3+])nc43)C[C@@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[C@@H]4C[C@@H](CO)O[C@H]4n4cnc5c(=O)[nH]c([NH3+])nc54)O3)c2[nH+]1,Nc1nc2c(ncn2[C@@H]2O[C@H](C[OH2+])C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[C@@H]3C[C@@H](CO)O[C@H]3n3c[nH+]c4c(=O)[nH]c(N)[nH+]c43)O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=[OH+])[nH]1	mol30184	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=O)[nH]1
2.71	AttenGpKa training set	0	-1	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[C@@H]3C[C@@H](CO)O[C@H]3n3c[nH+]c4c(=O)[nH]c(N)nc43)O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)([O-])OC[C@H]2O[C@@H](n3c[nH+]c4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[C@@H]3C[C@@H](CO)O[C@H]3n3cnc4c(=O)[nH]c(N)[nH+]c43)O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)[nH+]c43)C[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c([NH3+])nc43)C[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[C@@H]3C[C@@H](CO)O[C@H]3n3cnc4c(=O)[nH]c([NH3+])nc43)O2)c(=O)[nH]1	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](C[O-])C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@@H]3C[C@@H](CO)O[C@H]3n3cnc4c(=O)[nH]c(N)nc43)O2)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@@H]3C[C@@H](CO)O[C@H]3n3cnc4c(=O)[nH]c(N)nc43)O2)c(=O)[nH]1	mol30184	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=O)[nH]1
9.37	AttenGpKa training set	-1	-2	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](C[O-])C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@@H]3C[C@@H](CO)O[C@H]3n3cnc4c(=O)[nH]c(N)nc43)O2)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@@H]3C[C@@H](CO)O[C@H]3n3cnc4c(=O)[nH]c(N)nc43)O2)c(=O)[nH]1	[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[n-]c(N)nc43)C[C@@H]2O)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@@H]3C[C@@H](CO)O[C@H]3n3cnc4c(=O)[n-]c(N)nc43)O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@@H]3C[C@@H](C[O-])O[C@H]3n3cnc4c(=O)[nH]c(N)nc43)O2)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2[O-])c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H]([O-])[C@@H](CO[P@@](=O)(O)O[C@@H]3C[C@@H](CO)O[C@H]3n3cnc4c(=O)[nH]c(N)nc43)O2)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](C[O-])C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2[O-])c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[n-]c(N)nc43)C[C@@H]2O)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@@H]3C[C@@H](C[O-])O[C@H]3n3cnc4c(=O)[nH]c(N)nc43)O2)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](C[O-])C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](C[O-])C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](C[O-])C[C@H]2O[P@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@@H]3C[C@@H](CO)O[C@H]3n3cnc4c(=O)[nH]c(N)nc43)O2)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[C@@H]3C[C@@H](CO)O[C@H]3n3cnc4c(=O)[nH]c(N)nc43)O2)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H]([O-])[C@@H](CO[P@@](=O)(O)O[C@@H]3C[C@@H](CO)O[C@H]3n3cnc4c(=O)[nH]c(N)nc43)O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2[O-])c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[C@@H]3C[C@@H](CO)O[C@H]3n3cnc4c(=O)[nH]c(N)nc43)O2)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c([NH-])nc43)C[C@@H]2O)c(=O)[nH]1	mol30184	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=O)[nH]1
10.39	AttenGpKa training set	-2	-3	[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[n-]c(N)nc43)C[C@@H]2O)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@@H]3C[C@@H](CO)O[C@H]3n3cnc4c(=O)[n-]c(N)nc43)O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@@H]3C[C@@H](C[O-])O[C@H]3n3cnc4c(=O)[nH]c(N)nc43)O2)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2[O-])c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H]([O-])[C@@H](CO[P@@](=O)(O)O[C@@H]3C[C@@H](CO)O[C@H]3n3cnc4c(=O)[nH]c(N)nc43)O2)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](C[O-])C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2[O-])c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[n-]c(N)nc43)C[C@@H]2O)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@@H]3C[C@@H](C[O-])O[C@H]3n3cnc4c(=O)[nH]c(N)nc43)O2)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](C[O-])C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](C[O-])C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](C[O-])C[C@H]2O[P@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@@H]3C[C@@H](CO)O[C@H]3n3cnc4c(=O)[nH]c(N)nc43)O2)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[C@@H]3C[C@@H](CO)O[C@H]3n3cnc4c(=O)[nH]c(N)nc43)O2)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H]([O-])[C@@H](CO[P@@](=O)(O)O[C@@H]3C[C@@H](CO)O[C@H]3n3cnc4c(=O)[nH]c(N)nc43)O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2[O-])c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[C@@H]3C[C@@H](CO)O[C@H]3n3cnc4c(=O)[nH]c(N)nc43)O2)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c([NH-])nc43)C[C@@H]2O)c(=O)[nH]1	[NH-]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[C@@H]3C[C@@H](C[O-])O[C@H]3n3cnc4c(=O)[nH]c(N)nc43)O2)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H]([O-])[C@@H](CO[P@@](=O)(O)O[C@@H]3C[C@@H](C[O-])O[C@H]3n3cnc4c(=O)[nH]c(N)nc43)O2)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[n-]c(N)nc43)C[C@@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2C[C@H]([O-])[C@@H](CO[P@@](=O)([O-])O[C@@H]3C[C@@H](CO)O[C@H]3n3cnc4c(=O)[nH]c(N)nc43)O2)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[n-]c(N)nc43)C[C@@H]2O)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@@H]3C[C@@H](C[O-])O[C@H]3n3cnc4c(=O)[n-]c(N)nc43)O2)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](C[O-])C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c([NH-])nc43)C[C@@H]2O)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c([NH-])nc43)C[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](C[O-])C[C@H]2O[P@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@@H]3C[C@@H](CO)O[C@H]3n3cnc4c(=O)[n-]c(N)nc43)O2)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](C[O-])C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[n-]c(N)nc43)C[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[n-]c(N)nc43)C[C@@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](C[O-])C[C@H]2O[P@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c([NH-])nc43)C[C@@H]2O)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H]([O-])[C@@H](CO[P@@](=O)(O)O[C@@H]3C[C@@H](CO)O[C@H]3n3cnc4c(=O)[n-]c(N)nc43)O2)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](C[O-])C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2C[C@H]([O-])[C@@H](CO[P@@](=O)(O)O[C@@H]3C[C@@H](C[O-])O[C@H]3n3cnc4c(=O)[nH]c(N)nc43)O2)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[C@@H]3C[C@@H](CO)O[C@H]3n3cnc4c(=O)[nH]c(N)nc43)O2)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H]([O-])[C@@H](CO[P@@](=O)([O-])O[C@@H]3C[C@@H](CO)O[C@H]3n3cnc4c(=O)[nH]c(N)nc43)O2)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[n-]c(N)nc43)C[C@@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](C[O-])C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2[O-])c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[n-]c(N)nc43)C[C@@H]2[O-])c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2[O-])c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@@H]3C[C@@H](C[O-])O[C@H]3n3cnc4c(=O)[nH]c(N)nc43)O2)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[C@@H]3C[C@@H](CO)O[C@H]3n3cnc4c(=O)[n-]c(N)nc43)O2)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c([NH-])nc43)C[C@@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2[O-])c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](C[O-])C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2[O-])c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@@H]3C[C@@H](CO)O[C@H]3n3cnc4c(=O)[nH]c([NH-])nc43)O2)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H]([O-])[C@@H](CO[P@@](=O)(O)O[C@@H]3C[C@@H](CO)O[C@H]3n3cnc4c(=O)[nH]c(N)nc43)O2)c(=O)[n-]1	mol30184	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=O)[nH]1
5.99	AttenGpKa training set	1	0	O=C(Cn1cccc(O)c1=O)NCC[NH+](CCNC(=O)Cn1cccc(O)c1=O)CCNC(=O)Cn1cccc(O)c1=O	O=C(Cn1cccc([O-])c1=O)NCC[NH+](CCNC(=O)Cn1cccc(O)c1=O)CCNC(=O)Cn1cccc(O)c1=O,O=C(Cn1cccc(O)c1=O)NCCN(CCNC(=O)Cn1cccc(O)c1=O)CCNC(=O)Cn1cccc(O)c1=O	mol16222	O=C(Cn1cccc(O)c1=O)NCCN(CCNC(=O)Cn1cccc(O)c1=O)CCNC(=O)Cn1cccc(O)c1=O
8.13	AttenGpKa training set	0	-1	O=C(Cn1cccc([O-])c1=O)NCC[NH+](CCNC(=O)Cn1cccc(O)c1=O)CCNC(=O)Cn1cccc(O)c1=O,O=C(Cn1cccc(O)c1=O)NCCN(CCNC(=O)Cn1cccc(O)c1=O)CCNC(=O)Cn1cccc(O)c1=O	O=C(Cn1cccc([O-])c1=O)NCCN(CCNC(=O)Cn1cccc(O)c1=O)CCNC(=O)Cn1cccc(O)c1=O,O=C(Cn1cccc([O-])c1=O)NCC[NH+](CCNC(=O)Cn1cccc([O-])c1=O)CCNC(=O)Cn1cccc(O)c1=O	mol16222	O=C(Cn1cccc(O)c1=O)NCCN(CCNC(=O)Cn1cccc(O)c1=O)CCNC(=O)Cn1cccc(O)c1=O
8.69	AttenGpKa training set	0	-1	O=C(Cn1cccc([O-])c1=O)NCC[NH+](CCNC(=O)Cn1cccc(O)c1=O)CCNC(=O)Cn1cccc(O)c1=O,O=C(Cn1cccc(O)c1=O)NCCN(CCNC(=O)Cn1cccc(O)c1=O)CCNC(=O)Cn1cccc(O)c1=O	O=C(Cn1cccc([O-])c1=O)NCCN(CCNC(=O)Cn1cccc(O)c1=O)CCNC(=O)Cn1cccc(O)c1=O,O=C(Cn1cccc([O-])c1=O)NCC[NH+](CCNC(=O)Cn1cccc([O-])c1=O)CCNC(=O)Cn1cccc(O)c1=O	mol16222	O=C(Cn1cccc(O)c1=O)NCCN(CCNC(=O)Cn1cccc(O)c1=O)CCNC(=O)Cn1cccc(O)c1=O
9.25	AttenGpKa training set	0	-1	O=C(Cn1cccc([O-])c1=O)NCC[NH+](CCNC(=O)Cn1cccc(O)c1=O)CCNC(=O)Cn1cccc(O)c1=O,O=C(Cn1cccc(O)c1=O)NCCN(CCNC(=O)Cn1cccc(O)c1=O)CCNC(=O)Cn1cccc(O)c1=O	O=C(Cn1cccc([O-])c1=O)NCCN(CCNC(=O)Cn1cccc(O)c1=O)CCNC(=O)Cn1cccc(O)c1=O,O=C(Cn1cccc([O-])c1=O)NCC[NH+](CCNC(=O)Cn1cccc([O-])c1=O)CCNC(=O)Cn1cccc(O)c1=O	mol16222	O=C(Cn1cccc(O)c1=O)NCCN(CCNC(=O)Cn1cccc(O)c1=O)CCNC(=O)Cn1cccc(O)c1=O
12.41	AttenGpKa training set	-1	-2	NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[P@@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@H]1[O-],[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](N3C=N[C@@H]4C(N)=NC=N[C@H]43)O[C@@H]2CO)[C@@H](O)[C@H]1O,[NH-]C1=NC=N[C@@H]2[C@@H]1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[P@@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@H]1O,NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[P@@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2[O-])[C@H]1O,NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[P@@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@H]1O,NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@@H]1O[C@H](C[O-])[C@@H](O[P@@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@H]1O,NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[P@@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H]([O-])[C@@H]2O)[C@H]1O	NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[P@@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@H]1[O-],NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[P@@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2[O-])[C@H]1O,NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[P@@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H]([O-])[C@@H]2[O-])[C@H]1O,[NH-]C1=NC=N[C@@H]2[C@@H]1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[P@@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@H]1[O-],[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](N3C=N[C@@H]4C(N)=NC=N[C@H]43)O[C@@H]2C[O-])[C@@H](O)[C@H]1O,[NH-]C1=NC=N[C@@H]2[C@@H]1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[P@@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@H]1O,NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[P@@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H]([O-])[C@@H]2O)[C@H]1O,NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@@H]1O[C@H](C[O-])[C@@H](O[P@@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@H]1O,[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[C@H]2[C@@H](O)[C@H](N3C=N[C@@H]4C(N)=NC=N[C@H]43)O[C@@H]2CO)[C@@H](O)[C@H]1O,[NH-]C1=NC=N[C@@H]2[C@@H]1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[P@@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H]([O-])[C@@H]2O)[C@H]1O,[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[C@H]2[C@@H]([O-])[C@H](N3C=N[C@@H]4C(N)=NC=N[C@H]43)O[C@@H]2CO)[C@@H](O)[C@H]1O,NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@@H]1O[C@H](C[O-])[C@@H](O[P@@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2[O-])[C@H]1O,[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](N3C=N[C@@H]4C(N)=NC=N[C@H]43)O[C@@H]2CO)[C@@H](O)[C@H]1[O-],[NH-]C1=NC=N[C@@H]2[C@@H]1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[P@@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2[O-])[C@H]1O,[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](N3C=N[C@@H]4C(N)=NC=N[C@H]43)O[C@@H]2CO)[C@@H]([O-])[C@H]1O,NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@@H]1O[C@H](C[O-])[C@@H](O[P@@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H]([O-])[C@@H]2O)[C@H]1O,[NH-]C1=NC=N[C@@H]2[C@@H]1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[P@@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c([NH-])ncnc43)[C@H](O)[C@@H]2O)[C@H]1O,NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[P@@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2[O-])[C@H]1[O-],NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@@H]1O[C@H](C[O-])[C@@H](O[P@@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@H]1[O-],[NH-]C1=NC=N[C@@H]2[C@@H]1N=CN2[C@@H]1O[C@H](C[O-])[C@@H](O[P@@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@H]1O,NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[P@@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H]([O-])[C@@H]2O)[C@H]1[O-]	mol30185	NC1=NC=NC2C1N=CN2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@H]1O
6.45	AttenGpKa training set	-1	-2	CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2[O-])O[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)[N-][C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[n-]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](C[O-])[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H]([O-])[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1[O-],CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H]([O-])[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H]([O-])[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1[O-],CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[n-]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1[O-],CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[n-]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[n-]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H]([O-])[C@@H]1O,CC(=O)[N-][C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H]([O-])[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2[O-])O[C@H](CO)[C@@H]([O-])[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H]([O-])[C@@H]2O)O[C@H](C[O-])[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1[O-],CC(=O)[N-][C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[n-]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)[N-][C@H]1[C@@H](O[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1[O-],CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[n-]c3=O)[C@H]([O-])[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](C[O-])[C@@H](O)[C@@H]1[O-],CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H]([O-])[C@@H]1[O-],CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[n-]c3=O)[C@H](O)[C@@H]2[O-])O[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)[N-][C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H]([O-])[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](C[O-])[C@@H]([O-])[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2[O-])O[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2[O-])O[C@H](CO)[C@@H](O)[C@@H]1[O-],CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[n-]c3=O)[C@H](O)[C@@H]2O)O[C@H](C[O-])[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H]([O-])[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2[O-])O[C@H](C[O-])[C@@H](O)[C@@H]1O,CC(=O)[N-][C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1[O-],CC(=O)N[C@H]1[C@@H](O[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H]([O-])[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[n-]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H]([O-])[C@@H]2O)O[C@H](CO)[C@@H]([O-])[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H]([O-])[C@@H]2[O-])O[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2[O-])O[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)[N-][C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2[O-])O[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](C[O-])[C@@H](O)[C@@H]1O	mol30186	CC(=O)N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
9.33	AttenGpKa training set	-2	-3	CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H]([O-])[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1[O-],CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[n-]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1[O-],CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[n-]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[n-]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H]([O-])[C@@H]1O,CC(=O)[N-][C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H]([O-])[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2[O-])O[C@H](CO)[C@@H]([O-])[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H]([O-])[C@@H]2O)O[C@H](C[O-])[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1[O-],CC(=O)[N-][C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[n-]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)[N-][C@H]1[C@@H](O[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1[O-],CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[n-]c3=O)[C@H]([O-])[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](C[O-])[C@@H](O)[C@@H]1[O-],CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H]([O-])[C@@H]1[O-],CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[n-]c3=O)[C@H](O)[C@@H]2[O-])O[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)[N-][C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H]([O-])[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](C[O-])[C@@H]([O-])[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2[O-])O[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2[O-])O[C@H](CO)[C@@H](O)[C@@H]1[O-],CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[n-]c3=O)[C@H](O)[C@@H]2O)O[C@H](C[O-])[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H]([O-])[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2[O-])O[C@H](C[O-])[C@@H](O)[C@@H]1O,CC(=O)[N-][C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1[O-],CC(=O)N[C@H]1[C@@H](O[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H]([O-])[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[n-]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H]([O-])[C@@H]2O)O[C@H](CO)[C@@H]([O-])[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H]([O-])[C@@H]2[O-])O[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2[O-])O[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)[N-][C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2[O-])O[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](C[O-])[C@@H](O)[C@@H]1O	CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H]([O-])[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1[O-],CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2[O-])O[C@H](C[O-])[C@@H](O)[C@@H]1[O-],CC(=O)N[C@H]1[C@@H](O[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H]([O-])[C@@H]2O)O[C@H](C[O-])[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[n-]c3=O)[C@H](O)[C@@H]2[O-])O[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2[O-])O[C@H](CO)[C@@H]([O-])[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[n-]c3=O)[C@H](O)[C@@H]2O)O[C@H](C[O-])[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]2O[C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4.22	AttenGpKa training set	1	0	COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CC[NH+]3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC	COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC	mol16564	COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC
7.46	AttenGpKa training set	1	0	COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@H](Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@@H]3N(C)CC2)[NH+](C)CC4,COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@H](Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@@H]3[NH+](C)CC2)N(C)CC4,COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@H](Cc1ccc([O-])c(c1)Oc1ccc(cc1)C[C@@H]3[NH+](C)CC2)[NH+](C)CC4	COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@H](Cc1ccc([O-])c(c1)Oc1ccc(cc1)C[C@@H]3N(C)CC2)[NH+](C)CC4,COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@H](Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@@H]3N(C)CC2)N(C)CC4,COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@H](Cc1ccc([O-])c(c1)Oc1ccc(cc1)C[C@@H]3[NH+](C)CC2)N(C)CC4	mol30187	COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1C(Cc1ccc(O)c(c1)Oc1ccc(cc1)CC3N(C)CC2)N(C)CC4
7.6	AttenGpKa training set	2	1	COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3[NH+](C)CC2)CC[N+]1(C)C	COc1cc2c3cc1Oc1cc(ccc1[O-])C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3[NH+](C)CC2)CC[N+]1(C)C,COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C,COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c([O-])c4Oc4ccc(cc4)C[C@@H]3[NH+](C)CC2)CC[N+]1(C)C	mol30188	COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C
8.65	AttenGpKa training set	1	0	COc1cc2c3cc1Oc1cc(ccc1[O-])C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3[NH+](C)CC2)CC[N+]1(C)C,COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C,COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c([O-])c4Oc4ccc(cc4)C[C@@H]3[NH+](C)CC2)CC[N+]1(C)C	COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c([O-])c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C,COc1cc2c3cc1Oc1cc(ccc1[O-])C[C@@H]1c4c(cc(OC)c([O-])c4Oc4ccc(cc4)C[C@@H]3[NH+](C)CC2)CC[N+]1(C)C,COc1cc2c3cc1Oc1cc(ccc1[O-])C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C	mol30188	COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C
9.65	AttenGpKa training set	0	-1	COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c([O-])c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C,COc1cc2c3cc1Oc1cc(ccc1[O-])C[C@@H]1c4c(cc(OC)c([O-])c4Oc4ccc(cc4)C[C@@H]3[NH+](C)CC2)CC[N+]1(C)C,COc1cc2c3cc1Oc1cc(ccc1[O-])C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C	COc1cc2c3cc1Oc1cc(ccc1[O-])C[C@@H]1c4c(cc(OC)c([O-])c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C	mol30189	COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c([O-])c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C
7.1	AttenGpKa training set	0	-1	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2[O-])[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]([O-])[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc([O-])cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H]([O-])[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H]([O-])[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c([O-])c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc([O-])c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1[O-],C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc([O-])c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]([O-])[C@H](O)[C@H]1O	mol30190	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
9.15	AttenGpKa training set	-1	-2	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2[O-])[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]([O-])[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc([O-])cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H]([O-])[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H]([O-])[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c([O-])c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc([O-])c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1[O-],C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc([O-])c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]([O-])[C@H](O)[C@H]1O	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2[O-])[C@H]([O-])[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc([O-])c4c3=O)[C@H](O)[C@@H](O)[C@@H]2[O-])[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H]([O-])[C@@H]2O)[C@H](O)[C@H](O)[C@H]1[O-],C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H]([O-])[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1[O-],C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H]([O-])[C@@H](O)[C@@H]2O)[C@H]([O-])[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc([O-])c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]([O-])[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc([O-])c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]([O-])[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H]([O-])[C@@H](O)[C@@H]2[O-])[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc([O-])cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]([O-])[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2[O-])[C@H](O)[C@H]([O-])[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc([O-])c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]([O-])[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c([O-])c4)oc4cc([O-])cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc([O-])cc(O)c4c3=O)[C@H](O)[C@@H]([O-])[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c([O-])c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2[O-])[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H]([O-])[C@@H]2O)[C@H]([O-])[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H]([O-])[C@@H]([O-])[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H]([O-])[C@@H](O)[C@@H]2O)[C@H](O)[C@H]([O-])[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]([O-])[C@H]1[O-],C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc([O-])c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H]([O-])[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc([O-])cc([O-])c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc([O-])c(O)c4)oc4cc([O-])cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H]([O-])[C@@H]2O)[C@H](O)[C@H]([O-])[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc([O-])c([O-])c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c([O-])c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1[O-],C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc([O-])c(O)c4)oc4cc(O)cc([O-])c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc([O-])c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1[O-],C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c([O-])c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]([O-])[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc([O-])c4c3=O)[C@H](O)[C@@H]([O-])[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc([O-])cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]([O-])[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c([O-])c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H]([O-])[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc([O-])cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1[O-],C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c([O-])c4)oc4cc(O)cc(O)c4c3=O)[C@H]([O-])[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	mol30190	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
11.65	AttenGpKa training 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8.9	AttenGpKa training set	0	-1	COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O	COc1ccc([C@@H]2[CH-]C(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H]([O-])[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H]([O-])[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H]([O-])[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H]([O-])[C@H](O)[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4[O-])cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5[O-])[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1[O-],COc1ccc([C@@H]2CC(=O)c3c([O-])cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O	mol30191	COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O
11.24	AttenGpKa training set	-2	-3	COc1ccc([C@@H]2[CH-]C(=O)c3c([O-])cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H]([O-])[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4[O-])cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c([O-])cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H]([O-])[C@H](O)[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H]([O-])[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1[O-],COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H]([O-])[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1[O-],COc1ccc([C@@H]2[CH-]C(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H]([O-])[C@H](O)[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H]([O-])[C@H]5[O-])[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5[O-])[C@@H](O)[C@H](O)[C@H]4[O-])cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5[O-])[C@@H]([O-])[C@H](O)[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H]([O-])[C@H]5O)[C@@H](O)[C@H]([O-])[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H]([O-])[C@H]5O)[C@@H](O)[C@H](O)[C@H]4[O-])cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c([O-])cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H]([O-])[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c([O-])cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1[O-],COc1ccc([C@@H]2CC(=O)c3c([O-])cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H]([O-])[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H]([O-])[C@@H]([O-])[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c([O-])cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4[O-])cc3O2)cc1O,COc1ccc([C@@H]2[CH-]C(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H]([O-])[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H]([O-])[C@H]4[O-])cc3O2)cc1O,COc1ccc([C@@H]2[CH-]C(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5[O-])[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4[O-])cc3O2)cc1[O-],COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H]([O-])[C@H](O)[C@H]4[O-])cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H]([O-])[C@H]4O)cc3O2)cc1[O-],COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H]([O-])[C@H]5O)[C@@H]([O-])[C@H](O)[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H]([O-])[C@@H](O)[C@H]5[O-])[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c([O-])cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5[O-])[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2[CH-]C(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4[O-])cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H]([O-])[C@H](O)[C@H]4O)cc3O2)cc1[O-],COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5[O-])[C@@H](O)[C@H]([O-])[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2[CH-]C(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H]([O-])[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2[CH-]C(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1[O-],COc1ccc([C@@H]2[CH-]C(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H]([O-])[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H]([O-])[C@H]([O-])[C@H]4O)cc3O2)cc1O	COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H]([O-])[C@H]5O)[C@@H]([O-])[C@H](O)[C@H]4[O-])cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H]([O-])[C@H]([O-])[C@H]4O)cc3O2)cc1[O-],COc1ccc([C@@H]2CC(=O)c3c([O-])cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5[O-])[C@@H]([O-])[C@H](O)[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H]([O-])[C@H]5O)[C@@H]([O-])[C@H](O)[C@H]4O)cc3O2)cc1[O-],COc1ccc([C@@H]2[CH-]C(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H]([O-])[C@H](O)[C@H]4[O-])cc3O2)cc1O,COc1ccc([C@@H]2[CH-]C(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4[O-])cc3O2)cc1[O-],COc1ccc([C@@H]2CC(=O)c3c([O-])cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H]([O-])[C@@H](O)[C@H]5[O-])[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H]([O-])[C@@H](O)[C@H]5O)[C@@H](O)[C@H]([O-])[C@H]4O)cc3O2)cc1[O-],COc1ccc([C@@H]2CC(=O)c3c([O-])cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H]([O-])[C@H]5O)[C@@H](O)[C@H]([O-])[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H]([O-])[C@@H]([O-])[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1[O-],COc1ccc([C@@H]2[CH-]C(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H]([O-])[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1[O-],COc1ccc([C@@H]2CC(=O)c3c([O-])cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H]([O-])[C@@H](O)[C@H]5O)[C@@H]([O-])[C@H](O)[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H]([O-])[C@H]5[O-])[C@@H]([O-])[C@H](O)[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c([O-])cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H]([O-])[C@H]4O)cc3O2)cc1[O-],COc1ccc([C@@H]2[CH-]C(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5[O-])[C@@H](O)[C@H]([O-])[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2[CH-]C(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H]([O-])[C@H]4[O-])cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c([O-])cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4[O-])cc3O2)cc1[O-],COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H]([O-])[C@@H](O)[C@H]5O)[C@@H]([O-])[C@H](O)[C@H]4O)cc3O2)cc1[O-],COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5[O-])[C@@H](O)[C@H]([O-])[C@H]4O)cc3O2)cc1[O-],COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H]([O-])[C@@H](O)[C@H]5[O-])[C@@H]([O-])[C@H](O)[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c([O-])cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5[O-])[C@@H](O)[C@H](O)[C@H]4[O-])cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H]([O-])[C@H]4[O-])cc3O2)cc1[O-],COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H]([O-])[C@@H](O)[C@H]5O)[C@@H]([O-])[C@H](O)[C@H]4[O-])cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H]([O-])[C@H]5O)[C@@H](O)[C@H]([O-])[C@H]4O)cc3O2)cc1[O-],COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H]([O-])[C@@H](O)[C@H]5O)[C@@H]([O-])[C@H]([O-])[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c([O-])cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H]([O-])[C@H]5O)[C@@H](O)[C@H](O)[C@H]4[O-])cc3O2)cc1O,COc1ccc([C@@H]2[CH-]C(=O)c3c([O-])cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1[O-],COc1ccc([C@@H]2CC(=O)c3c([O-])cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5[O-])[C@@H](O)[C@H]([O-])[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2[CH-]C(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H]([O-])[C@H]4O)cc3O2)cc1[O-],COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H]([O-])[C@H]([O-])[C@H]4[O-])cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H]([O-])[C@H]5O)[C@@H](O)[C@H]([O-])[C@H]4[O-])cc3O2)cc1O,COc1ccc([C@@H]2[CH-]C(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H]([O-])[C@H]5O)[C@@H](O)[C@H]([O-])[C@H]4O)cc3O2)cc1O	mol30191	COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O
6.0	AttenGpKa training set	0	-1	CCOc1nc2cccc(C(=O)O[C@@H](C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1	CCOc1nc2cccc(C(=O)O[C@@H](C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	mol30192	CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
4.3	AttenGpKa training set	0	-1	CO[C@@H]1[C@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C	CO[C@@H]1[C@H](OC([NH-])=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C,CO[C@@H]1[C@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc([O-])c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C,CO[C@@H]1[C@H](OC(N)=O)[C@@H]([O-])[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C,CO[C@@H]1[C@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C,CO[C@@H]1[C@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c([N-]C(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C	mol30193	CO[C@@H]1C(OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C
9.1	AttenGpKa training set	-1	-2	CO[C@@H]1[C@H](OC([NH-])=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C,CO[C@@H]1[C@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc([O-])c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C,CO[C@@H]1[C@H](OC(N)=O)[C@@H]([O-])[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C,CO[C@@H]1[C@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C,CO[C@@H]1[C@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c([N-]C(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C	CO[C@@H]1[C@H](OC([NH-])=O)[C@@H](O)[C@H](Oc2ccc3c(O)c([N-]C(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C,CO[C@@H]1[C@H](OC([NH-])=O)[C@@H]([O-])[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C,CO[C@@H]1[C@H](OC(N)=O)[C@@H]([O-])[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C,CO[C@@H]1[C@H](OC([NH-])=O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C,CO[C@@H]1[C@H](OC(N)=O)[C@@H]([O-])[C@H](Oc2ccc3c(O)c([N-]C(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C,CO[C@@H]1[C@H](OC([NH-])=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc([O-])c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C,CO[C@@H]1[C@H](OC(N)=O)[C@@H]([O-])[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc([O-])c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C,CO[C@@H]1[C@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc([O-])c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C,CO[C@@H]1[C@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c([O-])c([N-]C(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C,CO[C@@H]1[C@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c([N-]C(=O)c4ccc([O-])c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C	mol30193	CO[C@@H]1C(OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C
3.4	AttenGpKa training set	0	-1	CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I	CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)[O-])c1I,CC(=O)[N-]c1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I	mol30194	CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I
12.71	AttenGpKa training set	-2	-3	[NH-]C1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO)[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H](O)[C@@H]3[O-])[C@H]2O)C(=O)N1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](C[O-])[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H](O)[C@@H]3[O-])[C@H]2O)C(=O)N1,[NH-]C1=NC=N[C@H]2[C@H]1N=CN2[C@@H]1O[C@H](CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](N3C=N[C@@H]4C(=O)[N-]C(N)=N[C@@H]43)O[C@@H]2CO)[C@@H](O)[C@H]1O,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO)[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H](O)[C@@H]3[O-])[C@H]2[O-])C(=O)N1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO)[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H]([O-])[C@@H]3[O-])[C@H]2O)C(=O)N1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO)[C@@H](O[P@](=O)([O-])OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H](O)[C@@H]3O)[C@H]2O)C(=O)[N-]1,[NH-]C1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO)[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H](O)[C@@H]3O)[C@H]2O)C(=O)[N-]1,[NH-]C1=NC=N[C@H]2[C@H]1N=CN2[C@@H]1O[C@H](CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](N3C=N[C@@H]4C(=O)NC(N)=N[C@@H]43)O[C@@H]2CO)[C@@H]([O-])[C@H]1O,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO)[C@@H](O[P@](=O)([O-])OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H](O)[C@@H]3[O-])[C@H]2O)C(=O)N1,[NH-]C1=NC=N[C@H]2[C@H]1N=CN2[C@@H]1O[C@H](CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](N3C=N[C@@H]4C(=O)NC(N)=N[C@@H]43)O[C@@H]2CO)[C@@H](O)[C@H]1[O-],[NH-]C1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO)[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@H]5C([NH-])=NC=N[C@@H]54)[C@H](O)[C@@H]3O)[C@H]2O)C(=O)N1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO)[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H](O)[C@@H]3[O-])[C@H]2O)C(=O)[N-]1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO)[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H]([O-])[C@@H]3O)[C@H]2O)C(=O)[N-]1,[NH-]C1=NC=N[C@H]2[C@H]1N=CN2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[C@H]2[C@@H](O)[C@H](N3C=N[C@@H]4C(=O)NC(N)=N[C@@H]43)O[C@@H]2CO)[C@@H](O)[C@H]1O,[NH-]C1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO)[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H](O)[C@@H]3O)[C@H]2[O-])C(=O)N1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO)[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H]([O-])[C@@H]3O)[C@H]2[O-])C(=O)N1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](C[O-])[C@@H](O[P@](=O)([O-])OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H](O)[C@@H]3O)[C@H]2O)C(=O)N1,[NH-]C1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO)[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H]([O-])[C@@H]3O)[C@H]2O)C(=O)N1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](C[O-])[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H](O)[C@@H]3O)[C@H]2[O-])C(=O)N1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](C[O-])[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H](O)[C@@H]3O)[C@H]2O)C(=O)[N-]1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO)[C@@H](O[P@](=O)([O-])OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H]([O-])[C@@H]3O)[C@H]2O)C(=O)N1,[NH-]C1=NC=N[C@H]2[C@H]1N=CN2[C@@H]1O[C@H](CO[P@@](=O)(O)O[C@H]2[C@@H]([O-])[C@H](N3C=N[C@@H]4C(=O)NC(N)=N[C@@H]43)O[C@@H]2CO)[C@@H](O)[C@H]1O,[NH-]C1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO)[C@@H](O[P@](=O)([O-])OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H](O)[C@@H]3O)[C@H]2O)C(=O)N1,[NH-]C1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](C[O-])[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H](O)[C@@H]3O)[C@H]2O)C(=O)N1,[NH-]C1=NC=N[C@H]2[C@H]1N=CN2[C@@H]1O[C@H](CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](N3C=N[C@@H]4C(=O)NC(N)=N[C@@H]43)O[C@@H]2C[O-])[C@@H](O)[C@H]1O,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO)[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H](O)[C@@H]3O)[C@H]2[O-])C(=O)[N-]1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](C[O-])[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H]([O-])[C@@H]3O)[C@H]2O)C(=O)N1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO)[C@@H](O[P@](=O)([O-])OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H](O)[C@@H]3O)[C@H]2[O-])C(=O)N1	NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO)[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H]([O-])[C@@H]3[O-])[C@H]2O)C(=O)[N-]1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO)[C@@H](O[P@](=O)([O-])OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H]([O-])[C@@H]3O)[C@H]2O)C(=O)[N-]1,[NH-]C1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](C[O-])[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H](O)[C@@H]3O)[C@H]2[O-])C(=O)N1,[NH-]C1=NC=N[C@H]2[C@H]1N=CN2[C@@H]1O[C@H](CO[P@@](=O)(O)O[C@H]2[C@@H]([O-])[C@H](N3C=N[C@@H]4C(=O)NC(N)=N[C@@H]43)O[C@@H]2CO)[C@@H]([O-])[C@H]1O,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](C[O-])[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H](O)[C@@H]3[O-])[C@H]2O)C(=O)[N-]1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](C[O-])[C@@H](O[P@](=O)([O-])OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H](O)[C@@H]3O)[C@H]2O)C(=O)[N-]1,[NH-]C1=NC=N[C@H]2[C@H]1N=CN2[C@@H]1O[C@H](CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](N3C=N[C@@H]4C(=O)NC(N)=N[C@@H]43)O[C@@H]2CO)[C@@H]([O-])[C@H]1[O-],[NH-]C1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO)[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@H]5C([NH-])=NC=N[C@@H]54)[C@H]([O-])[C@@H]3O)[C@H]2O)C(=O)N1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](C[O-])[C@@H](O[P@](=O)([O-])OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H]([O-])[C@@H]3O)[C@H]2O)C(=O)N1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO)[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H]([O-])[C@@H]3O)[C@H]2[O-])C(=O)[N-]1,[NH-]C1=NC=N[C@H]2[C@H]1N=CN2[C@@H]1O[C@H](CO[P@@](=O)(O)O[C@H]2[C@@H]([O-])[C@H](N3C=N[C@@H]4C(=O)NC(N)=N[C@@H]43)O[C@@H]2C[O-])[C@@H](O)[C@H]1O,[NH-]C1=NC=N[C@H]2[C@H]1N=CN2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[C@H]2[C@@H]([O-])[C@H](N3C=N[C@@H]4C(=O)NC(N)=N[C@@H]43)O[C@@H]2CO)[C@@H](O)[C@H]1O,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](C[O-])[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H]([O-])[C@@H]3[O-])[C@H]2O)C(=O)N1,[NH-]C1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO)[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@H]5C([NH-])=NC=N[C@@H]54)[C@H](O)[C@@H]3O)[C@H]2[O-])C(=O)N1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO)[C@@H](O[P@](=O)([O-])OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H](O)[C@@H]3[O-])[C@H]2O)C(=O)[N-]1,[NH-]C1=NC=N[C@H]2[C@H]1N=CN2[C@@H]1O[C@H](CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](N3C=N[C@@H]4C(=O)[N-]C(N)=N[C@@H]43)O[C@@H]2CO)[C@@H](O)[C@H]1[O-],[NH-]C1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO)[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H]([O-])[C@@H]3O)[C@H]2[O-])C(=O)N1,[NH-]C1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](C[O-])[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H](O)[C@@H]3[O-])[C@H]2O)C(=O)N1,[NH-]C1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO)[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@H]5C([NH-])=NC=N[C@@H]54)[C@H](O)[C@@H]3[O-])[C@H]2O)C(=O)N1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO)[C@@H](O[P@](=O)([O-])OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H](O)[C@@H]3[O-])[C@H]2[O-])C(=O)N1,[NH-]C1=NC=N[C@H]2[C@H]1N=CN2[C@@H]1O[C@H](CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](N3C=N[C@@H]4C(=O)NC(N)=N[C@@H]43)O[C@@H]2C[O-])[C@@H](O)[C@H]1[O-],[NH-]C1=NC=N[C@H]2[C@H]1N=CN2[C@@H]1O[C@H](CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](N3C=N[C@@H]4C(=O)[N-]C(N)=N[C@@H]43)O[C@@H]2C[O-])[C@@H](O)[C@H]1O,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](C[O-])[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H](O)[C@@H]3O)[C@H]2[O-])C(=O)[N-]1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](C[O-])[C@@H](O[P@](=O)([O-])OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H](O)[C@@H]3[O-])[C@H]2O)C(=O)N1,[NH-]C1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO)[C@@H](O[P@](=O)([O-])OC[C@H]3O[C@@H](N4C=N[C@H]5C([NH-])=NC=N[C@@H]54)[C@H](O)[C@@H]3O)[C@H]2O)C(=O)N1,[NH-]C1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO)[C@@H](O[P@](=O)([O-])OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H]([O-])[C@@H]3O)[C@H]2O)C(=O)N1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](C[O-])[C@@H](O[P@](=O)([O-])OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H](O)[C@@H]3O)[C@H]2[O-])C(=O)N1,[NH-]C1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO)[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H](O)[C@@H]3O)[C@H]2[O-])C(=O)[N-]1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](C[O-])[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H]([O-])[C@@H]3O)[C@H]2[O-])C(=O)N1,[NH-]C1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](C[O-])[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@H]5C([NH-])=NC=N[C@@H]54)[C@H](O)[C@@H]3O)[C@H]2O)C(=O)N1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](C[O-])[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H](O)[C@@H]3[O-])[C@H]2[O-])C(=O)N1,[NH-]C1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO)[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H](O)[C@@H]3[O-])[C@H]2O)C(=O)[N-]1	mol30196	NC1=NC2C(N=CN2[C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5C(N)=NC=NC54)[C@H](O)[C@@H]3O)[C@H]2O)C(=O)N1
12.31	AttenGpKa training 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-])[C@H]2O)C(=O)[N-]1,[NH-]C1=NC=N[C@@H]2[C@H]1N=CN2[C@H]1O[C@@H](CO)[C@H](O[P@@](=O)([O-])OC[C@H]2O[C@@H](N3C=N[C@H]4C(=O)NC(N)=N[C@@H]43)[C@H](O)[C@@H]2[O-])[C@@H]1O,[NH-]C1=NC=N[C@@H]2[C@H]1N=CN2[C@H]1O[C@@H](CO)[C@H](O[P@@](=O)([O-])OC[C@H]2O[C@@H](N3C=N[C@H]4C(=O)NC(N)=N[C@@H]43)[C@H]([O-])[C@@H]2O)[C@@H]1O,[NH-]C1=N[C@H]2[C@@H](N=CN2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H]([O-])[C@@H](N4C=N[C@H]5C(N)=NC=N[C@H]54)O[C@H]3CO)[C@@H](O)[C@H]2O)C(=O)[N-]1,[NH-]C1=N[C@H]2[C@@H](N=CN2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H](O)[C@@H](N4C=N[C@H]5C(N)=NC=N[C@H]54)O[C@H]3C[O-])[C@@H](O)[C@H]2[O-])C(=O)N1,NC1=N[C@H]2[C@@H](N=CN2[C@@H]2O[C@H](CO[P@](=O)([O-])O[C@@H]3[C@H]([O-])[C@@H](N4C=N[C@H]5C(N)=NC=N[C@H]54)O[C@H]3CO)[C@@H](O)[C@H]2[O-])C(=O)N1,[NH-]C1=N[C@H]2[C@@H](N=CN2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H](O)[C@@H](N4C=N[C@H]5C([NH-])=NC=N[C@H]54)O[C@H]3CO)[C@@H](O)[C@H]2O)C(=O)[N-]1,[NH-]C1=N[C@H]2[C@@H](N=CN2[C@@H]2O[C@H](CO[P@](=O)([O-])O[C@@H]3[C@H](O)[C@@H](N4C=N[C@H]5C([NH-])=NC=N[C@H]54)O[C@H]3CO)[C@@H](O)[C@H]2O)C(=O)N1,NC1=N[C@H]2[C@@H](N=CN2[C@@H]2O[C@H](CO[P@](=O)([O-])O[C@@H]3[C@H](O)[C@@H](N4C=N[C@H]5C(N)=NC=N[C@H]54)O[C@H]3CO)[C@@H](O)[C@H]2[O-])C(=O)[N-]1,[NH-]C1=N[C@H]2[C@@H](N=CN2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H]([O-])[C@@H](N4C=N[C@H]5C(N)=NC=N[C@H]54)O[C@H]3CO)[C@@H](O)[C@H]2[O-])C(=O)N1,NC1=N[C@H]2[C@@H](N=CN2[C@@H]2O[C@H](CO[P@](=O)([O-])O[C@@H]3[C@H]([O-])[C@@H](N4C=N[C@H]5C(N)=NC=N[C@H]54)O[C@H]3CO)[C@@H](O)[C@H]2O)C(=O)[N-]1,NC1=N[C@H]2[C@@H](N=CN2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H](O)[C@@H](N4C=N[C@H]5C(N)=NC=N[C@H]54)O[C@H]3C[O-])[C@@H]([O-])[C@H]2[O-])C(=O)N1,[NH-]C1=NC=N[C@@H]2[C@H]1N=CN2[C@H]1O[C@@H](CO)[C@H](O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=N[C@H]4C(=O)[N-]C(N)=N[C@@H]43)[C@H](O)[C@@H]2[O-])[C@@H]1O,[NH-]C1=NC=N[C@@H]2[C@H]1N=CN2[C@H]1O[C@@H](CO)[C@H](O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=N[C@H]4C(=O)[N-]C(N)=N[C@@H]43)[C@H](O)[C@@H]2O)[C@@H]1[O-],NC1=N[C@H]2[C@@H](N=CN2[C@@H]2O[C@H](CO[P@](=O)([O-])O[C@@H]3[C@H](O)[C@@H](N4C=N[C@H]5C(N)=NC=N[C@H]54)O[C@H]3C[O-])[C@@H](O)[C@H]2[O-])C(=O)N1,[NH-]C1=N[C@H]2[C@@H](N=CN2[C@@H]2O[C@H](CO[P@](=O)([O-])O[C@@H]3[C@H](O)[C@@H](N4C=N[C@H]5C(N)=NC=N[C@H]54)O[C@H]3CO)[C@@H]([O-])[C@H]2O)C(=O)N1,NC1=N[C@H]2[C@@H](N=CN2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H](O)[C@@H](N4C=N[C@H]5C(N)=NC=N[C@H]54)O[C@H]3C[O-])[C@@H](O)[C@H]2[O-])C(=O)[N-]1,NC1=N[C@H]2[C@@H](N=CN2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H]([O-])[C@@H](N4C=N[C@H]5C(N)=NC=N[C@H]54)O[C@H]3CO)[C@@H](O)[C@H]2[O-])C(=O)[N-]1,NC1=N[C@H]2[C@@H](N=CN2[C@@H]2O[C@H](CO[P@](=O)([O-])O[C@@H]3[C@H](O)[C@@H](N4C=N[C@H]5C(N)=NC=N[C@H]54)O[C@H]3C[O-])[C@@H]([O-])[C@H]2O)C(=O)N1,NC1=N[C@H]2[C@@H](N=CN2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H]([O-])[C@@H](N4C=N[C@H]5C(N)=NC=N[C@H]54)O[C@H]3CO)[C@@H]([O-])[C@H]2[O-])C(=O)N1,[NH-]C1=NC=N[C@@H]2[C@H]1N=CN2[C@H]1O[C@@H](C[O-])[C@H](O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=N[C@H]4C(=O)[N-]C(N)=N[C@@H]43)[C@H](O)[C@@H]2O)[C@@H]1O,NC1=N[C@H]2[C@@H](N=CN2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H](O)[C@@H](N4C=N[C@H]5C(N)=NC=N[C@H]54)O[C@H]3CO)[C@@H]([O-])[C@H]2[O-])C(=O)[N-]1,[NH-]C1=NC=N[C@@H]2[C@H]1N=CN2[C@H]1O[C@@H](C[O-])[C@H](O[P@@](=O)([O-])OC[C@H]2O[C@@H](N3C=N[C@H]4C(=O)NC(N)=N[C@@H]43)[C@H](O)[C@@H]2O)[C@@H]1O,[NH-]C1=N[C@H]2[C@@H](N=CN2[C@@H]2O[C@H](CO[P@](=O)([O-])O[C@@H]3[C@H](O)[C@@H](N4C=N[C@H]5C(N)=NC=N[C@H]54)O[C@H]3CO)[C@@H](O)[C@H]2O)C(=O)[N-]1,[NH-]C1=N[C@H]2[C@@H](N=CN2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H](O)[C@@H](N4C=N[C@H]5C([NH-])=NC=N[C@H]54)O[C@H]3CO)[C@@H](O)[C@H]2[O-])C(=O)N1,[NH-]C1=NC=N[C@@H]2[C@H]1N=CN2[C@H]1O[C@@H](C[O-])[C@H](O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=N[C@H]4C(=O)NC(N)=N[C@@H]43)[C@H](O)[C@@H]2[O-])[C@@H]1O	mol30197	NC1=NC2C(N=CN2[C@@H]2O[C@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](N4C=NC5C(N)=NC=NC54)O[C@H]3CO)[C@@H](O)[C@H]2O)C(=O)N1
8.2	AttenGpKa training set	0	-1	O=C(Cn1cccc(O)c1=O)NCc1cc(CNC(=O)Cn2cccc(O)c2=O)cc(CNC(=O)Cn2cccc(O)c2=O)c1	O=C(Cn1cccc(O)c1=O)[N-]Cc1cc(CNC(=O)Cn2cccc(O)c2=O)cc(CNC(=O)Cn2cccc(O)c2=O)c1,O=C(Cn1cccc([O-])c1=O)NCc1cc(CNC(=O)Cn2cccc(O)c2=O)cc(CNC(=O)Cn2cccc(O)c2=O)c1	mol30198	O=C(Cn1cccc(O)c1=O)NCc1cc(CNC(=O)Cn2cccc(O)c2=O)cc(CNC(=O)Cn2cccc(O)c2=O)c1
8.83	AttenGpKa training set	0	-1	O=C(Cn1cccc(O)c1=O)NCc1cc(CNC(=O)Cn2cccc(O)c2=O)cc(CNC(=O)Cn2cccc(O)c2=O)c1	O=C(Cn1cccc(O)c1=O)[N-]Cc1cc(CNC(=O)Cn2cccc(O)c2=O)cc(CNC(=O)Cn2cccc(O)c2=O)c1,O=C(Cn1cccc([O-])c1=O)NCc1cc(CNC(=O)Cn2cccc(O)c2=O)cc(CNC(=O)Cn2cccc(O)c2=O)c1	mol30198	O=C(Cn1cccc(O)c1=O)NCc1cc(CNC(=O)Cn2cccc(O)c2=O)cc(CNC(=O)Cn2cccc(O)c2=O)c1
9.43	AttenGpKa training set	0	-1	O=C(Cn1cccc(O)c1=O)NCc1cc(CNC(=O)Cn2cccc(O)c2=O)cc(CNC(=O)Cn2cccc(O)c2=O)c1	O=C(Cn1cccc(O)c1=O)[N-]Cc1cc(CNC(=O)Cn2cccc(O)c2=O)cc(CNC(=O)Cn2cccc(O)c2=O)c1,O=C(Cn1cccc([O-])c1=O)NCc1cc(CNC(=O)Cn2cccc(O)c2=O)cc(CNC(=O)Cn2cccc(O)c2=O)c1	mol30198	O=C(Cn1cccc(O)c1=O)NCc1cc(CNC(=O)Cn2cccc(O)c2=O)cc(CNC(=O)Cn2cccc(O)c2=O)c1
7.06	AttenGpKa training set	2	1	COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CC[NH+]1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)[NH+](C)CC3	COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CC[NH+]1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3,COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)[NH+](C)CC3	mol30199	COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
6.6	AttenGpKa training set	2	1	COc1cc2c(cc1O)[C@H](Cc1ccc(Oc3cccc4c3C[C@H]3c5c(c(OC)c(OC)c(OC)c5-4)CC[NH+]3C)cc1)[NH+](C)CC2	COc1cc2c(cc1O)[C@H](Cc1ccc(Oc3cccc4c3C[C@H]3c5c(c(OC)c(OC)c(OC)c5-4)CC[NH+]3C)cc1)N(C)CC2,COc1cc2c(cc1[O-])[C@H](Cc1ccc(Oc3cccc4c3C[C@H]3c5c(c(OC)c(OC)c(OC)c5-4)CC[NH+]3C)cc1)[NH+](C)CC2,COc1cc2c(cc1O)[C@H](Cc1ccc(Oc3cccc4c3C[C@H]3c5c(c(OC)c(OC)c(OC)c5-4)CCN3C)cc1)[NH+](C)CC2	mol30200	COc1cc2c(cc1O)[C@H](Cc1ccc(Oc3cccc4c3C[C@H]3c5c(c(OC)c(OC)c(OC)c5-4)CCN3C)cc1)N(C)CC2
6.65	AttenGpKa training set	-1	-2	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](C[O-])O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1[O-],CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]([O-])[C@@H]1O,CC(=O)N[C@@H]1[C@@H]([O-])[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@H]([O-])[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O,CC(=O)[N-][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[n-]c2=O)[C@H](O)[C@@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]([O-])[C@@H]1[O-],CC(=O)N[C@@H]1[C@@H](O)[C@H]([O-])[C@@H](C[O-])O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[n-]c2=O)[C@H]([O-])[C@@H]1O,CC(=O)N[C@@H]1[C@@H]([O-])[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1[O-],CC(=O)[N-][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[n-]c2=O)[C@H](O)[C@@H]1O,CC(=O)N[C@@H]1[C@@H]([O-])[C@H]([O-])[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1[O-],CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[n-]c2=O)[C@H](O)[C@@H]1[O-],CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](C[O-])O[C@@H]1S[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O,CC(=O)[N-][C@@H]1[C@@H](O)[C@H](O)[C@@H](C[O-])O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](C[O-])O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]([O-])[C@@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](C[O-])O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[n-]c2=O)[C@H](O)[C@@H]1O,CC(=O)N[C@@H]1[C@@H]([O-])[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@H]([O-])[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[n-]c2=O)[C@H](O)[C@@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@H]([O-])[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1[O-],CC(=O)[N-][C@@H]1[C@@H]([O-])[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]([O-])[C@@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](C[O-])O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1[O-],CC(=O)[N-][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1[O-],CC(=O)N[C@@H]1[C@@H]([O-])[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]([O-])[C@@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@H]([O-])[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O,CC(=O)[N-][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@H]([O-])[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]([O-])[C@@H]1O,CC(=O)[N-][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]([O-])[C@@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[n-]c2=O)[C@H](O)[C@@H]1O,CC(=O)[N-][C@@H]1[C@@H](O)[C@H]([O-])[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O,CC(=O)N[C@@H]1[C@@H]([O-])[C@H](O)[C@@H](C[O-])O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O,CC(=O)N[C@@H]1[C@@H]([O-])[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[n-]c2=O)[C@H](O)[C@@H]1O	mol30201	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1SP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
9.43	AttenGpKa training set	-2	-3	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]([O-])[C@@H]1[O-],CC(=O)N[C@@H]1[C@@H](O)[C@H]([O-])[C@@H](C[O-])O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[n-]c2=O)[C@H]([O-])[C@@H]1O,CC(=O)N[C@@H]1[C@@H]([O-])[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1[O-],CC(=O)[N-][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[n-]c2=O)[C@H](O)[C@@H]1O,CC(=O)N[C@@H]1[C@@H]([O-])[C@H]([O-])[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1[O-],CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[n-]c2=O)[C@H](O)[C@@H]1[O-],CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](C[O-])O[C@@H]1S[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O,CC(=O)[N-][C@@H]1[C@@H](O)[C@H](O)[C@@H](C[O-])O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](C[O-])O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]([O-])[C@@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](C[O-])O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[n-]c2=O)[C@H](O)[C@@H]1O,CC(=O)N[C@@H]1[C@@H]([O-])[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@H]([O-])[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[n-]c2=O)[C@H](O)[C@@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@H]([O-])[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1[O-],CC(=O)[N-][C@@H]1[C@@H]([O-])[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]([O-])[C@@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](C[O-])O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1[O-],CC(=O)[N-][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1[O-],CC(=O)N[C@@H]1[C@@H]([O-])[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]([O-])[C@@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@H]([O-])[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O,CC(=O)[N-][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@H]([O-])[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]([O-])[C@@H]1O,CC(=O)[N-][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]([O-])[C@@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[n-]c2=O)[C@H](O)[C@@H]1O,CC(=O)[N-][C@@H]1[C@@H](O)[C@H]([O-])[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O,CC(=O)N[C@@H]1[C@@H]([O-])[C@H](O)[C@@H](C[O-])O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O,CC(=O)N[C@@H]1[C@@H]([O-])[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[n-]c2=O)[C@H](O)[C@@H]1O	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](C[O-])O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[n-]c2=O)[C@H](O)[C@@H]1[O-],CC(=O)[N-][C@@H]1[C@@H]([O-])[C@H](O)[C@@H](C[O-])O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](C[O-])O[C@@H]1S[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]([O-])[C@@H]1O,CC(=O)[N-][C@@H]1[C@@H](O)[C@H](O)[C@@H](C[O-])O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[n-]c2=O)[C@H](O)[C@@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@H]([O-])[C@@H](C[O-])O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]([O-])[C@@H]1O,CC(=O)N[C@@H]1[C@@H]([O-])[C@H]([O-])[C@@H](C[O-])O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O,CC(=O)[N-][C@@H]1[C@@H]([O-])[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O,CC(=O)N[C@@H]1[C@@H]([O-])[C@H]([O-])[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O,CC(=O)[N-][C@@H]1[C@@H](O)[C@H]([O-])[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]([O-])[C@@H]1O,CC(=O)N[C@@H]1[C@@H]([O-])[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[n-]c2=O)[C@H]([O-])[C@@H]1O,CC(=O)[N-][C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1.49	AttenGpKa training 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)nc([NH3+])nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)[nH+]c([NH3+])nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)[nH+]c32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c([O-])nc([NH3+])nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2c[nH+]c3c(O)nc(N)[nH+]c32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H]([OH2+])[C@H]1[OH2+],CC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)[nH+]c32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2c[nH+]c3c(O)nc([NH3+])nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2c[nH+]c3c([O-])nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c(O)[nH+]c([NH3+])[nH+]c32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2c[nH+]c3c(O)nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)[nH+]c32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2c[nH+]c3c(O)[nH+]c(N)nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c(O)nc([NH3+])nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c([OH2+])nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1[OH2+],CC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2c[nH+]c3c(O)nc([NH3+])[nH+]c32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)[nH+]c(N)nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c(O)nc([NH3+])[nH+]c32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2c[nH+]c3c(O)nc([NH3+])nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c([O-])nc([NH3+])nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)[nH+]c(N)[nH+]c32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c(O)nc([NH3+])nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc(N)[nH+]c32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2c[nH+]c3c(O)[nH+]c(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2c[nH+]c3c([O-])nc([NH3+])[nH+]c32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c(O)[nH+]c(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2c[nH+]c3c([O-])nc([NH3+])[nH+]c32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c([O-])nc([NH3+])nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c([OH2+])nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc([NH3+])nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)[nH+]c([NH3+])nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2c[nH+]c3c(O)nc(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2c[nH+]c3c(O)[nH+]c(N)nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c(O)[nH+]c(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc(N)[nH+]c32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1[OH2+],CC[C@@H]1O[C@H](n2c[nH+]c3c(O)nc([NH3+])[nH+]c32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc([NH3+])nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c([OH2+])nc(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2c[nH+]c3c(O)[nH+]c(N)[nH+]c32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2c[nH+]c3c([O-])nc(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc(N)[nH+]c32)[C@@H]([OH2+])[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2c[nH+]c3c([O-])nc(N)[nH+]c32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2c[nH+]c3c(O)nc(N)[nH+]c32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c([O-])nc([NH3+])nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2c[nH+]c3c(O)nc([NH3+])[nH+]c32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2c[nH+]c3c([O-])nc([NH3+])nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2c[nH+]c3c([O-])nc(N)[nH+]c32)[C@@H](O)[C@H]1O	mol30202	CC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1OP(=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1O
2.51	AttenGpKa training set	2	1	CC[C@@H]1O[C@H](n2c[nH+]c3c(O)nc([NH3+])nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2c[nH+]c3c([O-])nc(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c([OH2+])nc(N)nc32)[C@@H]([OH2+])[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2c[nH+]c3c(O)[nH+]c(N)[nH+]c32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2c[nH+]c3c(O)nc([NH3+])nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c(O)nc([NH3+])nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)[nH+]c([NH3+])[nH+]c32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c([O-])nc([NH3+])nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)[nH+]c([NH3+])nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c(O)nc([NH3+])nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)[nH+]c([NH3+])nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)[nH+]c32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c([O-])nc([NH3+])nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2c[nH+]c3c(O)nc(N)[nH+]c32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H]([OH2+])[C@H]1[OH2+],CC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)[nH+]c32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2c[nH+]c3c(O)nc([NH3+])nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2c[nH+]c3c([O-])nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c(O)[nH+]c([NH3+])[nH+]c32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2c[nH+]c3c(O)nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)[nH+]c32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2c[nH+]c3c(O)[nH+]c(N)nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c(O)nc([NH3+])nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c([OH2+])nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1[OH2+],CC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2c[nH+]c3c(O)nc([NH3+])[nH+]c32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)[nH+]c(N)nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c(O)nc([NH3+])[nH+]c32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2c[nH+]c3c(O)nc([NH3+])nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c([O-])nc([NH3+])nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)[nH+]c(N)[nH+]c32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c(O)nc([NH3+])nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc(N)[nH+]c32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2c[nH+]c3c(O)[nH+]c(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2c[nH+]c3c([O-])nc([NH3+])[nH+]c32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c(O)[nH+]c(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2c[nH+]c3c([O-])nc([NH3+])[nH+]c32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c([O-])nc([NH3+])nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c([OH2+])nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc([NH3+])nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)[nH+]c([NH3+])nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2c[nH+]c3c(O)nc(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2c[nH+]c3c(O)[nH+]c(N)nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c(O)[nH+]c(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc(N)[nH+]c32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1[OH2+],CC[C@@H]1O[C@H](n2c[nH+]c3c(O)nc([NH3+])[nH+]c32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc([NH3+])nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c([OH2+])nc(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2c[nH+]c3c(O)[nH+]c(N)[nH+]c32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2c[nH+]c3c([O-])nc(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc(N)[nH+]c32)[C@@H]([OH2+])[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2c[nH+]c3c([O-])nc(N)[nH+]c32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2c[nH+]c3c(O)nc(N)[nH+]c32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c([O-])nc([NH3+])nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2c[nH+]c3c(O)nc([NH3+])[nH+]c32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2c[nH+]c3c([O-])nc([NH3+])nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2c[nH+]c3c([O-])nc(N)[nH+]c32)[C@@H](O)[C@H]1O	CC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c(O)[nH+]c([NH3+])nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2c[nH+]c3c([O-])nc([NH3+])nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)[nH+]c32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc([NH3+])nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2c[nH+]c3c([O-])nc(N)[nH+]c32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)[nH+]c32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc([NH3+])nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2c[nH+]c3c([O-])nc([NH3+])nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2c[nH+]c3c(O)nc([NH3+])nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)[nH+]c32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c(O)[nH+]c(N)[nH+]c32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2c[nH+]c3c([O-])nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)[nH+]c32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2c[nH+]c3c(O)nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2c[nH+]c3c([O-])nc(N)[nH+]c32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)[nH+]c32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc([NH3+])nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H]([OH2+])[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c([O-])nc([NH3+])nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2c[nH+]c3c(O)nc([NH3+])nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c([O-])nc([NH3+])[nH+]c32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)[nH+]c32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)[nH+]c32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2c[nH+]c3c([O-])nc([NH3+])[nH+]c32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc([NH3+])nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c([O-])nc([NH3+])nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)[nH+]c32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c(O)nc([NH3+])[nH+]c32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)[nH+]c(N)nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2c[nH+]c3c([O-])nc(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc(N)[nH+]c32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c(O)[nH+]c(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)[nH+]c(N)nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c(O)[nH+]c(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c(O)[nH+]c([NH3+])[nH+]c32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2c[nH+]c3c([O-])nc(N)[nH+]c32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c([O-])nc([NH3+])[nH+]c32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2c[nH+]c3c(O)nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2c[nH+]c3c([O-])nc([NH3+])nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)[nH+]c([NH3+])nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2c[nH+]c3c([O-])nc(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)[nH+]c(N)[nH+]c32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)[nH+]c32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H]([OH2+])[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc([NH3+])[nH+]c32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)[nH+]c(N)[nH+]c32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2c[nH+]c3c([O-])nc(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)[nH+]c(N)nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2c[nH+]c3c([O-])nc([NH3+])nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c([O-])nc([NH3+])nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2c[nH+]c3c(O)[nH+]c(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)[nH+]c(N)[nH+]c32)[C@@H](O)[C@H]1O	mol30202	CC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1OP(=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1O
9.34	AttenGpKa training 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10.38	AttenGpKa training set	-2	-3	CC[C@@H]1O[C@H](n2cnc3c(O)nc([NH-])nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H]([O-])[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H]([O-])[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H]([O-])[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc([NH-])nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc([NH-])nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)nc32)[C@@H](O)[C@H]1[O-],CC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H]([O-])[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)[nH+]c32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)nc32)[C@@H]([O-])[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1[O-],CC[C@@H]1O[C@H](n2cnc3c(O)nc([NH-])nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H]([O-])[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H]([O-])[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1[O-],CC[C@@H]1O[C@H](n2cnc3c([O-])nc([NH-])nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H]([O-])[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)nc32)[C@@H]([O-])[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc([NH-])nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1[O-],CC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c([O-])nc([NH-])nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)[nH+]c32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H]([O-])[C@H]1[O-],CC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H]([O-])[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1[O-],CC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc([NH-])nc32)[C@@H](O)[C@H]1[O-],CC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H]([O-])[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c([O-])nc([NH3+])nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc([NH-])nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc([NH-])nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc([NH-])nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc([NH-])nc32)[C@@H]([O-])[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c(O)nc([NH-])nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2c[nH+]c3c([O-])nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c([O-])nc([NH3+])nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)nc32)[C@@H](O)[C@H]1O	CC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H]([O-])[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc([NH-])nc32)[C@@H](O)[C@H]1[O-],CC[C@@H]1O[C@H](n2cnc3c(O)nc([NH-])nc32)[C@@H]([O-])[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H]([O-])[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c(O)nc([NH-])nc32)[C@@H]([O-])[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H]([O-])[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H]([O-])[C@H]1[O-],CC[C@@H]1O[C@H](n2cnc3c([O-])nc([NH-])nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc([NH-])nc32)[C@@H]([O-])[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc([NH-])nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc([NH-])nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c([O-])nc([NH-])nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc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1.0	AttenGpKa training set	1	0	O=C1NC(=[OH+])C=C[C@H]1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H]1O,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H]2O)C(=[OH+])N1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(O)(O)=[OH+])[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H]2O)C(=O)N1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=[OH+])[C@H](O)[C@@H]3O)[C@H]2O)C(=O)N1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3[OH2+])[C@H]2O)C(=O)N1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=[OH+])[nH]c4=O)[C@H](O)[C@@H]3O)[C@H]2O)C(=O)N1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H]([OH2+])[C@@H]3O)[C@H]2O)C(=O)N1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@](O)(=[OH+])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H]2O)C(=O)N1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H]2[OH2+])C(=O)N1	O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H]2O)C(=O)N1	mol30203	O=C1C=CC([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H]2O)C(=O)N1
6.44	AttenGpKa training set	-2	-3	O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H]([O-])[C@@H]3O)[C@H]2O)C(=O)N1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H]2O)C(=O)[N-]1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3[O-])[C@H]2[O-])C(=O)N1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3[O-])[C@H]2O)C(=O)N1,O=c1cc[c-]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H]2O)c(=O)[n-]1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H]([O-])[C@@H]3O)[C@H]2O)C(=O)[N-]1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H]2O)C(=O)N1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[n-]c4=O)[C@H]([O-])[C@@H]3O)[C@H]2O)C(=O)N1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[n-]c4=O)[C@H](O)[C@@H]3O)[C@H]2O)C(=O)N1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H]([O-])[C@@H]3O)[C@H]2[O-])C(=O)N1,O=c1cc[c-]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H]2[O-])c(=O)[nH]1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H]2[O-])C(=O)[N-]1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[n-]c4=O)[C@H](O)[C@@H]3O)[C@H]2O)C(=O)N1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H]2[O-])C(=O)N1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H]2[O-])C(=O)N1,O=c1cc[c-]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3[O-])[C@H]2O)c(=O)[nH]1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H]2O)C(=O)N1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3[O-])[C@H]2O)C(=O)[N-]1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H]([O-])[C@@H]3[O-])[C@H]2O)C(=O)N1,O=c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[C@H]3[C@@H](O)[C@H]([c-]4ccc(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[n-]1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[n-]c4=O)[C@H](O)[C@@H]3O)[C@H]2O)C(=O)[N-]1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3[O-])[C@H]2O)C(=O)N1,O=c1cc[c-]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H]2O)c(=O)[nH]1,O=c1cc[c-]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H]([O-])[C@@H]3O)[C@H]2O)c(=O)[nH]1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H]2O)C(=O)[N-]1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[n-]c4=O)[C@H](O)[C@@H]3O)[C@H]2[O-])C(=O)N1,O=c1cc[c-]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H]2O)c(=O)[nH]1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H]([O-])[C@@H]3O)[C@H]2O)C(=O)N1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[n-]c4=O)[C@H](O)[C@@H]3[O-])[C@H]2O)C(=O)N1	O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3[O-])[C@H]2[O-])C(=O)N1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H]2O)C(=O)[N-]1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[n-]c4=O)[C@H]([O-])[C@@H]3O)[C@H]2[O-])C(=O)N1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H]([O-])[C@@H]3[O-])[C@H]2O)C(=O)N1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[n-]c4=O)[C@H]([O-])[C@@H]3O)[C@H]2O)C(=O)[N-]1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H]2[O-])C(=O)N1,O=c1cc[c-]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3[O-])[C@H]2O)c(=O)[nH]1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[n-]c4=O)[C@H](O)[C@@H]3[O-])[C@H]2O)C(=O)N1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[n-]c4=O)[C@H]([O-])[C@@H]3O)[C@H]2O)C(=O)N1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H]2O)C(=O)[N-]1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[n-]c4=O)[C@H](O)[C@@H]3O)[C@H]2O)C(=O)[N-]1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H]([O-])[C@@H]3O)[C@H]2[O-])C(=O)N1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H]([O-])[C@@H]3O)[C@H]2[O-])C(=O)N1,O=c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[C@H]3[C@@H](O)[C@H]([c-]4ccc(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O)[C@@H](O)[C@H]2[O-])c(=O)[n-]1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3[O-])[C@H]2O)C(=O)N1,O=c1cc[c-]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H]2[O-])c(=O)[n-]1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[n-]c4=O)[C@H](O)[C@@H]3O)[C@H]2O)C(=O)[N-]1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[n-]c4=O)[C@H](O)[C@@H]3O)[C@H]2[O-])C(=O)N1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3[O-])[C@H]2[O-])C(=O)[N-]1,O=c1cc[c-]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H]([O-])[C@@H]3O)[C@H]2[O-])c(=O)[nH]1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3[O-])[C@H]2[O-])C(=O)N1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H]([O-])[C@@H]3O)[C@H]2O)C(=O)[N-]1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3[O-])[C@H]2O)C(=O)[N-]1,O=c1cc[c-]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H]([O-])[C@@H]3O)[C@H]2O)c(=O)[n-]1,O=c1cc[c-]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H]2O)c(=O)[nH]1,O=c1cc[c-]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[n-]c4=O)[C@H](O)[C@@H]3O)[C@H]2O)c(=O)[n-]1,O=c1cc[c-]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3[O-])[C@H]2[O-])c(=O)[nH]1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H]([O-])[C@@H]3[O-])[C@H]2[O-])C(=O)N1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[n-]c4=O)[C@H]([O-])[C@@H]3[O-])[C@H]2O)C(=O)N1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3[O-])[C@H]2O)C(=O)N1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H]([O-])[C@@H]3O)[C@H]2[O-])C(=O)[N-]1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3[O-])[C@H]2O)C(=O)[N-]1	mol30203	O=C1C=CC([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H]2O)C(=O)N1
8.99	AttenGpKa training 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9.63	AttenGpKa training 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C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3[O-])[C@H]2[O-])C(=O)[N-]1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[n-]c4=O)[C@H](O)[C@@H]3O)[C@H]2O)C(=O)[N-]1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H]([O-])[C@@H]3[O-])[C@H]2[O-])C(=O)[N-]1,O=c1cc[c-]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H]([O-])[C@@H]3O)[C@H]2O)c(=O)[n-]1,O=c1cc[c-]([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H]2O)c(=O)[n-]1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H]2[O-])C(=O)[N-]1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H]([O-])[C@@H]3[O-])[C@H]2O)C(=O)[N-]1,O=c1cc[c-]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3[O-])[C@H]2O)c(=O)[n-]1,O=c1cc[c-]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[n-]c4=O)[C@H](O)[C@@H]3O)[C@H]2O)c(=O)[n-]1,O=c1cc[c-]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3[O-])[C@H]2O)c(=O)[n-]1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H]([O-])[C@@H]3O)[C@H]2O)C(=O)[N-]1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H]2[O-])C(=O)N1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[n-]c4=O)[C@H]([O-])[C@@H]3O)[C@H]2O)C(=O)N1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H]([O-])[C@@H]3O)[C@H]2O)C(=O)N1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H]([O-])[C@@H]3[O-])[C@H]2[O-])C(=O)N1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3[O-])[C@H]2O)C(=O)[N-]1,O=c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[C@H]3[C@@H](O)[C@H]([c-]4ccc(=O)[nH]c4=O)O[C@@H]3COP(=O)([O-])O)[C@@H]([O-])[C@H]2O)c(=O)[n-]1,O=c1cc[c-]([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H]2O)c(=O)[nH]1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H]([O-])[C@@H]3O)[C@H]2[O-])C(=O)N1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3[O-])[C@H]2[O-])C(=O)N1,O=c1cc[c-]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H]([O-])[C@@H]3[O-])[C@H]2[O-])c(=O)[nH]1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H]([O-])[C@@H]3O)[C@H]2[O-])C(=O)[N-]1,O=c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[C@H]3[C@@H]([O-])[C@H]([c-]4ccc(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1cc[c-]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3[O-])[C@H]2[O-])c(=O)[n-]1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H]([O-])[C@@H]3[O-])[C@H]2O)C(=O)N1,O=c1cc[c-]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H]([O-])[C@@H]3O)[C@H]2[O-])c(=O)[n-]1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[n-]c4=O)[C@H]([O-])[C@@H]3O)[C@H]2[O-])C(=O)N1	mol30203	O=C1C=CC([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H]2O)C(=O)N1
12.73	AttenGpKa training 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3.13	AttenGpKa training set	0	-1	CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nn[nH+]n4C)CS[C@H]23)c2ccc([O-])cc2)C(=O)C1=O,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4[nH+]nnn4C)CS[C@H]23)c2ccc([O-])cc2)C(=O)C1=O,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nn[nH+]n4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4[nH+]nnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4n[nH+]nn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4n[nH+][nH+]n4C)CS[C@H]23)c2ccc([O-])cc2)C(=O)C1=O,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4[nH+]n[nH+]n4C)CS[C@H]23)c2ccc([O-])cc2)C(=O)C1=O,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4n[nH+]nn4C)CS[C@H]23)c2ccc([O-])cc2)C(=O)C1=O,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4[nH+][nH+]nn4C)CS[C@H]23)c2ccc([O-])cc2)C(=O)C1=O	CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc([O-])cc2)C(=O)C1=O,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nn[nH+]n4C)CS[C@H]23)c2ccc([O-])cc2)C(=O)C1=O,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4n[nH+]nn4C)CS[C@H]23)c2ccc([O-])cc2)C(=O)C1=O,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4[nH+]nnn4C)CS[C@H]23)c2ccc([O-])cc2)C(=O)C1=O	mol16281	CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O
8.99	AttenGpKa training set	-1	-2	CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc([O-])cc2)C(=O)C1=O,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nn[nH+]n4C)CS[C@H]23)c2ccc([O-])cc2)C(=O)C1=O,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4n[nH+]nn4C)CS[C@H]23)c2ccc([O-])cc2)C(=O)C1=O,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4[nH+]nnn4C)CS[C@H]23)c2ccc([O-])cc2)C(=O)C1=O	CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)c2ccc([O-])cc2)C(=O)C1=O	mol16281	CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O
8.35	AttenGpKa training set	1	0	""	""	mol30205	CCN1C[C@@]2(COC)C3[C@@H](OC)[C@H]4[C@H]1C3([C@@H]1C[C@@]3(O)[C@H](OC(=O)c5ccccc5)[C@@H]1[C@]4(OC(C)=O)[C@@H](O)[C@@H]3OC)[C@H](OC)C[C@H]2O
6.62	AttenGpKa training set	1	0	COc1ccc2cc1Oc1ccc(cc1)Cc1ccc3c4c(c(OC)c(c3c1)Oc1c3c(cc(OC)c1OC)[C@H](C2)[NH+](C)CC3)OCO4	COc1ccc2cc1Oc1ccc(cc1)Cc1ccc3c4c(c(OC)c(c3c1)Oc1c3c(cc(OC)c1OC)[C@H](C2)N(C)CC3)OCO4	mol30206	COc1ccc2cc1Oc1ccc(cc1)Cc1ccc3c4c(c(OC)c(c3c1)Oc1c3c(cc(OC)c1OC)C(C2)N(C)CC3)OCO4
8.4	AttenGpKa training set	0	-1	[NH3+][C@@H](Cc1cc(I)c(Oc2ccc([O-])c(I)c2)c(I)c1)C(=O)O,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O,[NH3+][C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)[O-]	N[C@@H](Cc1cc(I)c(Oc2ccc([O-])c(I)c2)c(I)c1)C(=O)O,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)[O-],[NH3+][C@@H](Cc1cc(I)c(Oc2ccc([O-])c(I)c2)c(I)c1)C(=O)[O-]	mol19092	N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
8.27	AttenGpKa training set	0	-1	CN(Cc1cc(CN(C)C(=O)Cn2cccc(O)c2=O)cc(CN(C)C(=O)Cn2cccc(O)c2=O)c1)C(=O)Cn1cccc(O)c1=O	CN(Cc1cc(CN(C)C(=O)Cn2cccc(O)c2=O)cc(CN(C)C(=O)Cn2cccc(O)c2=O)c1)C(=O)Cn1cccc([O-])c1=O	mol30208	CN(Cc1cc(CN(C)C(=O)Cn2cccc(O)c2=O)cc(CN(C)C(=O)Cn2cccc(O)c2=O)c1)C(=O)Cn1cccc(O)c1=O
8.98	AttenGpKa training set	-2	-3	C=C(Cn1cccc(O)c1=O)N(C)Cc1cc(CN(C)C(=O)Cn2cccc([O-])c2=O)cc(CN(C)C(=O)Cn2cccc([O-])c2=O)c1,C=C(Cn1cccc([O-])c1=O)[NH+](C)Cc1cc(CN(C)C(=O)Cn2cccc([O-])c2=O)cc(CN(C)C(=O)Cn2cccc([O-])c2=O)c1,C=C(Cn1cccc([O-])c1=O)N(C)Cc1cc(CN(C)C(=O)Cn2cccc([O-])c2=O)cc(CN(C)C(=O)Cn2cccc(O)c2=O)c1	C=C(Cn1cccc([O-])c1=O)N(C)Cc1cc(CN(C)C(=O)Cn2cccc([O-])c2=O)cc(CN(C)C(=O)Cn2cccc([O-])c2=O)c1	mol30209	C=C(Cn1cccc(O)c1=O)N(C)Cc1cc(CN(C)C(=O)Cn2cccc(O)c2=O)cc(CN(C)C(=O)Cn2cccc(O)c2=O)c1
9.49	AttenGpKa training set	-2	-3	C=C(Cn1cccc(O)c1=O)N(C)Cc1cc(CN(C)C(=O)Cn2cccc([O-])c2=O)cc(CN(C)C(=O)Cn2cccc([O-])c2=O)c1,C=C(Cn1cccc([O-])c1=O)[NH+](C)Cc1cc(CN(C)C(=O)Cn2cccc([O-])c2=O)cc(CN(C)C(=O)Cn2cccc([O-])c2=O)c1,C=C(Cn1cccc([O-])c1=O)N(C)Cc1cc(CN(C)C(=O)Cn2cccc([O-])c2=O)cc(CN(C)C(=O)Cn2cccc(O)c2=O)c1	C=C(Cn1cccc([O-])c1=O)N(C)Cc1cc(CN(C)C(=O)Cn2cccc([O-])c2=O)cc(CN(C)C(=O)Cn2cccc([O-])c2=O)c1	mol30209	C=C(Cn1cccc(O)c1=O)N(C)Cc1cc(CN(C)C(=O)Cn2cccc(O)c2=O)cc(CN(C)C(=O)Cn2cccc(O)c2=O)c1
5.98	AttenGpKa training set	2	1	COc1cc2c(cc1O)[C@H](Cc1ccc(Oc3c(O)c(OC)cc4c3C[C@H]3c5c(c(OC)c(OC)c(OC)c5-4)CC[NH+]3C)cc1)[NH+](C)CC2	COc1cc2c(cc1O)[C@H](Cc1ccc(Oc3c(O)c(OC)cc4c3C[C@H]3c5c(c(OC)c(OC)c(OC)c5-4)CCN3C)cc1)[NH+](C)CC2,COc1cc2c(cc1O)[C@H](Cc1ccc(Oc3c(O)c(OC)cc4c3C[C@H]3c5c(c(OC)c(OC)c(OC)c5-4)CC[NH+]3C)cc1)N(C)CC2,COc1cc2c(cc1O)[C@H](Cc1ccc(Oc3c([O-])c(OC)cc4c3C[C@H]3c5c(c(OC)c(OC)c(OC)c5-4)CC[NH+]3C)cc1)[NH+](C)CC2,COc1cc2c(cc1[O-])[C@H](Cc1ccc(Oc3c(O)c(OC)cc4c3C[C@H]3c5c(c(OC)c(OC)c(OC)c5-4)CC[NH+]3C)cc1)[NH+](C)CC2	mol30210	COc1cc2c(cc1O)[C@H](Cc1ccc(Oc3c(O)c(OC)cc4c3C[C@H]3c5c(c(OC)c(OC)c(OC)c5-4)CCN3C)cc1)N(C)CC2
0.65	AttenGpKa training set	2	1	Nc1nc([O-])c2ncn([C@H]3C[C@H](O[P@](=O)(O)OC[C@H]4O[C@@H](n5c[nH+]c6c(O)[nH+]c([NH3+])nc65)C[C@@H]4O)[C@@H](COP(=O)(O)O)O3)c2n1,[NH3+]c1nc([O-])c2[nH+]cn([C@H]3C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[C@H]4C[C@H](n5c[nH+]c6c(O)[nH+]c([NH3+])nc65)O[C@@H]4COP(=O)([O-])O)O3)c2n1,[NH3+]c1nc([O-])c2[nH+]cn([C@H]3C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[C@H]4C[C@H](n5c[nH+]c6c(O)nc([NH3+])[nH+]c65)O[C@@H]4COP(=O)([O-])O)O3)c2n1,[NH3+]c1nc([O-])c2ncn([C@H]3C[C@H](O[P@](=O)(O)OC[C@H]4O[C@@H](n5c[nH+]c6c(O)nc([NH3+])[nH+]c65)C[C@@H]4O)[C@@H](COP(=O)([O-])O)O3)c2n1,[NH3+]c1nc(O)c2ncn([C@H]3C[C@H](O[P@](=O)(O)OC[C@H]4O[C@@H](n5c[nH+]c6c(O)nc([NH3+])nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])O)O3)c2n1,Nc1nc([O-])c2[nH+]cn([C@H]3C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[C@H]4C[C@H](n5c[nH+]c6c(O)[nH+]c([NH3+])nc65)O[C@@H]4COP(=O)([O-])O)O3)c2[nH+]1,[NH3+]c1nc([O-])c2ncn([C@H]3C[C@H](O[P@](=O)([O-])OC[C@H]4O[C@@H](n5c[nH+]c6c(O)[nH+]c([NH3+])nc65)C[C@@H]4O)[C@@H](COP(=O)(O)O)O3)c2n1,Nc1nc2c([nH+]cn2[C@H]2C[C@H](O[P@](=O)([O-])OC[C@H]3O[C@@H](n4c[nH+]c5c(O)[nH+]c([NH3+])nc54)C[C@@H]3O)[C@@H](COP(=O)([O-])[O-])O2)c(O)[nH+]1,Nc1nc(O)c2ncn([C@H]3C[C@H](O[P@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc([NH3+])[nH+]c65)C[C@@H]4O)[C@@H](COP(=O)(O)O)O3)c2[nH+]1,Nc1nc(O)c2[nH+]cn([C@H]3C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@H]4C[C@H](n5cnc6c(O)[nH+]c([NH3+])nc65)O[C@@H]4COP(=O)([O-])[O-])O3)c2[nH+]1,Nc1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@H]4C[C@H](n5cnc6c(O)[nH+]c(N)[nH+]c65)O[C@@H]4COP(=O)([O-])O)O3)c2[nH+]1,Nc1nc2c([nH+]cn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@H]3C[C@H](n4cnc5c(O)[nH+]c([NH3+])nc54)O[C@@H]3COP(=O)([O-])[O-])O2)c(O)[nH+]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[C@H]3C[C@H](n4c[nH+]c5c(O)nc(N)[nH+]c54)O[C@@H]3COP(=O)(O)O)O2)c(O)[nH+]1,Nc1nc(O)c2ncn([C@H]3C[C@H](O[P@](=O)(O)OC[C@H]4O[C@@H](n5c[nH+]c6c([OH2+])nc(N)nc65)C[C@@H]4O)[C@@H](COP(=O)(O)O)O3)c2n1,[NH3+]c1nc([O-])c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@H]4C[C@H](n5cnc6c(O)nc([NH3+])[nH+]c65)O[C@@H]4COP(=O)([O-])O)O3)c2[nH+]1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@H]4C[C@H](n5cnc6c(O)[nH+]c([NH3+])[nH+]c65)O[C@@H]4COP(=O)(O)O)O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O[P@](=O)(O)OC[C@H]4O[C@@H](n5c[nH+]c6c(O)[nH+]c([NH3+])nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])O)O3)c2[nH+]1,[NH3+]c1nc([O-])c2ncn([C@H]3C[C@H](O[P@](=O)([O-])OC[C@H]4O[C@@H](n5c[nH+]c6c(O)nc([NH3+])[nH+]c65)C[C@@H]4O)[C@@H](COP(=O)(O)O)O3)c2n1,[NH3+]c1nc2c(ncn2[C@H]2C[C@H](O[P@](=O)([O-])OC[C@H]3O[C@@H](n4c[nH+]c5c([O-])nc([NH3+])[nH+]c54)C[C@@H]3O)[C@@H](COP(=O)([O-])O)O2)c(O)[nH+]1,Nc1nc([O-])c2[nH+]cn([C@H]3C[C@H](O[P@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)[nH+]c([NH3+])[nH+]c65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2[nH+]1,Nc1nc([O-])c2[nH+]cn([C@H]3C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@H]4C[C@H](n5c[nH+]c6c(O)[nH+]c([NH3+])nc65)O[C@@H]4COP(=O)([O-])O)O3)c2n1,[NH3+]c1nc(O)c2[nH+]cn([C@H]3C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[C@H]4C[C@H](n5c[nH+]c6c([O-])nc([NH3+])[nH+]c65)O[C@@H]4COP(=O)([O-])O)O3)c2n1,Nc1[nH+]c(O)c2[nH+]cn([C@H]3C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[C@H]4C[C@H](n5cnc6c(O)[nH+]c([NH3+])nc65)O[C@@H]4COP(=O)([O-])[O-])O3)c2[nH+]1,Nc1[nH+]c(O)c2ncn([C@H]3C[C@H](O[P@](=O)(O)OC[C@H]4O[C@@H](n5c[nH+]c6c(O)nc([NH3+])nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2[nH+]1,Nc1nc(O)c2ncn([C@H]3C[C@H](O[P@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c([OH2+])nc(N)nc65)C[C@@H]4[OH2+])[C@@H](COP(=O)(O)O)O3)c2n1,Nc1nc(O)c2[nH+]cn([C@H]3C[C@H](O[P@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)[nH+]c([NH3+])nc65)C[C@@H]4O)[C@@H](COP(=O)(O)O)O3)c2n1,Nc1nc2c(ncn2[C@H]2C[C@H](O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(O)[nH+]c([NH3+])nc54)C[C@@H]3O)[C@@H](COP(=O)(O)O)O2)c(O)[nH+]1,Nc1[nH+]c(O)c2[nH+]cn([C@H]3C[C@H](O[P@](=O)([O-])OC[C@H]4O[C@@H](n5c[nH+]c6c([O-])nc([NH3+])[nH+]c65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2[nH+]1,Nc1nc(O)c2ncn([C@H]3C[C@H](O[P@](=O)([O-])OC[C@H]4O[C@@H](n5c[nH+]c6c(O)[nH+]c(N)[nH+]c65)C[C@@H]4O)[C@@H](COP(=O)([O-])O)O3)c2[nH+]1,Nc1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@H]4C[C@H](n5c[nH+]c6c([O-])nc(N)[nH+]c65)O[C@@H]4COP(=O)(O)O)O3)c2[nH+]1,Nc1nc2c([nH+]cn2[C@H]2C[C@H](O[P@](=O)(O)OC[C@H]3O[C@@H](n4c[nH+]c5c([O-])nc(N)[nH+]c54)C[C@@H]3O)[C@@H](COP(=O)([O-])O)O2)c(O)[nH+]1,Nc1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@H]4C[C@H](n5c[nH+]c6c([O-])nc([NH3+])[nH+]c65)O[C@@H]4COP(=O)([O-])O)O3)c2[nH+]1	[NH3+]c1nc([O-])c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[C@H]4C[C@H](n5c[nH+]c6c(O)nc([NH3+])nc65)O[C@@H]4COP(=O)(O)O)O3)c2n1,Nc1nc([O-])c2[nH+]cn([C@H]3C[C@H](O[P@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c([O-])nc([NH3+])[nH+]c65)C[C@@H]4O)[C@@H](COP(=O)(O)O)O3)c2n1,[NH3+]c1nc(O)c2ncn([C@H]3C[C@H](O[P@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)[nH+]c([NH3+])nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2n1,Nc1[nH+]c(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@H]4C[C@H](n5cnc6c(O)nc([NH3+])nc65)O[C@@H]4COP(=O)([O-])[O-])O3)c2[nH+]1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@H]4C[C@H](n5c[nH+]c6c(O)nc([NH3+])[nH+]c65)O[C@@H]4COP(=O)([O-])O)O3)c2n1,Nc1nc(O)c2[nH+]cn([C@H]3C[C@H](O[P@](=O)(O)OC[C@H]4O[C@@H](n5c[nH+]c6c([O-])nc(N)[nH+]c65)C[C@@H]4O)[C@@H](COP(=O)([O-])O)O3)c2n1,[NH3+]c1nc([O-])c2ncn([C@H]3C[C@H](O[P@](=O)(O)OC[C@H]4O[C@@H](n5c[nH+]c6c(O)nc([NH3+])[nH+]c65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2n1,Nc1nc(O)c2ncn([C@H]3C[C@H](O[P@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)[nH+]c([NH3+])[nH+]c65)C[C@@H]4O)[C@@H](COP(=O)([O-])O)O3)c2n1,Nc1nc([O-])c2[nH+]cn([C@H]3C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@H]4C[C@H](n5cnc6c(O)[nH+]c([NH3+])[nH+]c65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@H]4C[C@H](n5c[nH+]c6c([O-])nc([NH3+])nc65)O[C@@H]4COP(=O)(O)O)O3)c2[nH+]1,Nc1nc([O-])c2[nH+]cn([C@H]3C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[C@H]4C[C@H](n5cnc6c(O)[nH+]c([NH3+])[nH+]c65)O[C@@H]4COP(=O)([O-])O)O3)c2n1,Nc1nc2c([nH+]cn2[C@H]2C[C@H](O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c([O-])nc(N)[nH+]c54)C[C@@H]3O)[C@@H](COP(=O)(O)O)O2)c(O)[nH+]1,Nc1nc2c(ncn2[C@H]2C[C@H](O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(O)nc(N)[nH+]c54)C[C@@H]3O)[C@@H](COP(=O)(O)O)O2)c(O)[nH+]1,[NH3+]c1nc([O-])c2[nH+]cn([C@H]3C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@H]4C[C@H](n5cnc6c([O-])nc([NH3+])[nH+]c65)O[C@@H]4COP(=O)([O-])O)O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O[P@](=O)(O)OC[C@H]4O[C@@H](n5c[nH+]c6c([O-])nc([NH3+])[nH+]c65)C[C@@H]4O)[C@@H](COP(=O)([O-])O)O3)c2[nH+]1,Nc1nc(O)c2[nH+]cn([C@H]3C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@H]4C[C@H](n5c[nH+]c6c([O-])nc([NH3+])nc65)O[C@@H]4COP(=O)([O-])O)O3)c2n1,Nc1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[C@H]4C[C@H](n5c[nH+]c6c(O)nc([NH3+])[nH+]c65)O[C@@H]4COP(=O)([O-])[O-])O3)c2[nH+]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[C@H]3C[C@H](n4cnc5c(O)nc([NH3+])[nH+]c54)O[C@@H]3COP(=O)([O-])O)O2)c(O)[nH+]1,[NH3+]c1nc(O)c2[nH+]cn([C@H]3C[C@H](O[P@](=O)([O-])OC[C@H]4O[C@@H](n5c[nH+]c6c(O)nc([NH3+])nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2n1,Nc1nc(O)c2[nH+]cn([C@H]3C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@H]4C[C@H](n5cnc6c([O-])nc([NH3+])nc65)O[C@@H]4COP(=O)(O)O)O3)c2n1,Nc1nc(O)c2[nH+]cn([C@H]3C[C@H](O[P@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c([O-])nc([NH3+])nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])O)O3)c2[nH+]1,[NH3+]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[C@H]3C[C@H](n4cnc5c([O-])nc([NH3+])[nH+]c54)O[C@@H]3COP(=O)([O-])O)O2)c(O)[nH+]1,Nc1nc(O)c2ncn([C@H]3C[C@H](O[P@](=O)([O-])OC[C@H]4O[C@@H](n5c[nH+]c6c(O)nc([NH3+])nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])O)O3)c2[nH+]1,[NH3+]c1nc([O-])c2[nH+]cn([C@H]3C[C@H](O[P@](=O)([O-])OC[C@H]4O[C@@H](n5c[nH+]c6c([O-])nc([NH3+])nc65)C[C@@H]4O)[C@@H](COP(=O)(O)O)O3)c2n1,Nc1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[C@H]4C[C@H](n5cnc6c(O)[nH+]c(N)[nH+]c65)O[C@@H]4COP(=O)(O)O)O3)c2n1,[NH3+]c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@H]4C[C@H](n5c[nH+]c6c([O-])nc([NH3+])[nH+]c65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,Nc1nc2c([nH+]cn2[C@H]2C[C@H](O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c([O-])nc([NH3+])nc54)C[C@@H]3O)[C@@H](COP(=O)([O-])O)O2)c(O)[nH+]1,Nc1nc(O)c2[nH+]cn([C@H]3C[C@H](O[P@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)[nH+]c65)C[C@@H]4O)[C@@H](COP(=O)(O)O)O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@H]4C[C@H](n5c[nH+]c6c(O)[nH+]c([NH3+])nc65)O[C@@H]4COP(=O)([O-])[O-])O3)c2[nH+]1,Nc1nc([O-])c2[nH+]cn([C@H]3C[C@H](O[P@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc([NH3+])nc65)C[C@@H]4O)[C@@H](COP(=O)(O)O)O3)c2n1,Nc1nc2c([nH+]cn2[C@H]2C[C@H](O[P@](=O)([O-])OC[C@H]3O[C@@H](n4c[nH+]c5c(O)nc(N)[nH+]c54)C[C@@H]3O)[C@@H](COP(=O)([O-])[O-])O2)c(O)[nH+]1,Nc1nc(O)c2ncn([C@H]3C[C@H](O[P@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c([O-])nc([NH3+])[nH+]c65)C[C@@H]4O)[C@@H](COP(=O)(O)O)O3)c2[nH+]1	mol30214	Nc1nc(O)c2ncn(C3C[C@H](OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)C[C@@H]4O)[C@@H](COP(=O)(O)O)O3)c2n1
2.4	AttenGpKa training 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2.98	AttenGpKa training 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c([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc([NH3+])[nH+]c65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5c[nH+]c6c([O-])nc([NH3+])[nH+]c65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,Nc1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5cnc6c(O)[nH+]c(N)nc65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)[nH+]c(N)[nH+]c65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)(O)O[C@H]4C[C@H](n5cnc6c([O-])nc([NH3+])[nH+]c65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)(O)O[C@H]4C[C@H](n5cnc6c(O)[nH+]c(N)nc65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,[NH3+]c1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5c[nH+]c6c([O-])nc([NH3+])nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5cnc6c(O)nc([NH3+])[nH+]c65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c([O-])nc([NH3+])[nH+]c65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c([O-])nc([NH3+])[nH+]c65)C[C@@H]4O)[C@@H](COP(=O)([O-])O)O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)(O)O[C@H]4C[C@H](n5cnc6c([O-])nc([NH3+])nc65)O[C@@H]4COP(=O)([O-])[O-])O3)c2[nH+]1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5c[nH+]c6c([O-])nc([NH3+])nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2[nH+]1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5cnc6c(O)[nH+]c(N)nc65)O[C@@H]4COP(=O)([O-])O)O3)c2n1,Nc1nc([O-])c2[nH+]cn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5c[nH+]c6c([O-])nc(N)[nH+]c65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5c[nH+]c6c([O-])nc(N)nc65)O[C@@H]4COP(=O)(O)O)O3)c2n1,Nc1nc([O-])c2[nH+]cn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5cnc6c(O)nc([NH3+])nc65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)C[C@@H]4O)[C@@H](COP(=O)(O)O)O3)c2n1,Nc1nc([O-])c2[nH+]cn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5c[nH+]c6c(O)nc(N)nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2n1,Nc1nc([O-])c2[nH+]cn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5c[nH+]c6c([O-])nc([NH3+])nc65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,Nc1nc([O-])c2[nH+]cn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)[nH+]c65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2n1,Nc1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5cnc6c([O-])nc([NH3+])nc65)O[C@@H]4COP(=O)([O-])O)O3)c2n1,Nc1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5c[nH+]c6c([O-])nc(N)[nH+]c65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,Nc1nc([O-])c2[nH+]cn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c([O-])nc([NH3+])nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2n1,Nc1nc(O)c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c([O-])nc(N)[nH+]c65)C[C@@H]4O)[C@@H](COP(=O)([O-])O)O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5c[nH+]c6c([O-])nc(N)nc65)C[C@@H]4O)[C@@H](COP(=O)(O)O)O3)c2n1,Nc1nc([O-])c2[nH+]cn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5c[nH+]c6c([O-])nc([NH3+])nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2n1	mol30215	Nc1nc(O)c2ncn([C@H]3C[C@H](OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)C[C@@H]4O)[C@@H](COP(=O)(O)O)O3)c2n1
6.56	AttenGpKa training 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O)[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5c[nH+]c6c([O-])nc(N)nc65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5cnc6c(O)[nH+]c(N)nc65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,Nc1nc(O)c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)C[C@@H]4[O-])[C@@H](COP(=O)([O-])O)O3)c2n1,[NH-]c1nc(O)c2ncn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)C[C@@H]4[O-])[C@@H](COP(=O)([O-])O)O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])O)O3)c2n1,[NH-]c1nc(O)c2ncn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc([NH-])nc65)C[C@@H]4[O-])[C@@H](COP(=O)(O)O)O3)c2n1,Nc1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5cnc6c([O-])nc(N)[nH+]c65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c([O-])nc(N)[nH+]c65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2[nH+]1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5cnc6c(O)nc([NH3+])nc65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)(O)O[C@H]4C[C@H](n5cnc6c([O-])nc([NH3+])nc65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,Nc1nc([O-])c2[nH+]cn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5c[nH+]c6c([O-])nc(N)nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H]([O-])[C@@H](CO[P@](=O)(O)O[C@H]4C[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])O)O3)c2n1,[NH-]c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)(O)O[C@H]4C[C@H](n5cnc6c([O-])nc(N)nc65)O[C@@H]4COP(=O)([O-])O)O3)c2n1,[NH-]c1nc(O)c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)C[C@@H]4[O-])[C@@H](COP(=O)(O)O)O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5c[nH+]c6c([O-])nc(N)nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])O)O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c([O-])nc([NH3+])nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])O)O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c([O-])nc(N)nc65)C[C@@H]4O)[C@@H](COP(=O)(O)O)O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5c[nH+]c6c(O)nc(N)nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c([O-])nc(N)[nH+]c65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2n1,Nc1nc(O)c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c([O-])nc(N)[nH+]c65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc([NH3+])nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2n1,[NH-]c1nc(O)c2ncn([C@H]3C[C@H]([O-])[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)(O)O)O3)c2n1,[NH-]c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5cnc6c([O-])nc(N)nc65)O[C@@H]4COP(=O)(O)O)O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5c[nH+]c6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c([O-])nc([NH3+])nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])O)O3)c2n1	mol30215	Nc1nc(O)c2ncn([C@H]3C[C@H](OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)C[C@@H]4O)[C@@H](COP(=O)(O)O)O3)c2n1
9.54	AttenGpKa training set	-4	-5	Nc1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c([O-])nc(N)nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc([NH-])nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])O)O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H]([O-])[C@@H](CO[P@](=O)(O)O[C@H]4C[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])O)O3)c2n1,[NH-]c1nc(O)c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)C[C@@H]4[O-])[C@@H](COP(=O)([O-])O)O3)c2n1,[NH-]c1nc(O)c2ncn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)C[C@@H]4[O-])[C@@H](COP(=O)([O-])[O-])O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H]([O-])[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])O)O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)C[C@@H]4[O-])[C@@H](COP(=O)(O)O)O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H]([O-])[C@@H](CO[P@](=O)(O)O[C@H]4C[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c([O-])nc(N)nc65)C[C@@H]4[O-])[C@@H](COP(=O)([O-])O)O3)c2n1,[NH-]c1nc(O)c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5cnc6c([O-])nc(N)[nH+]c65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)(O)O[C@H]4C[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])O)O3)c2n1,[NH-]c1nc(O)c2ncn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c([O-])nc(N)nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c([O-])nc(N)nc65)C[C@@H]4[O-])[C@@H](COP(=O)(O)O)O3)c2n1,[NH-]c1nc(O)c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc([NH-])nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])O)O3)c2n1,[NH-]c1nc(O)c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c([O-])nc(N)nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])O)O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c([O-])nc([NH3+])nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2n1,[NH-]c1nc(O)c2ncn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c([O-])nc(N)nc65)C[C@@H]4[O-])[C@@H](COP(=O)([O-])O)O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5c[nH+]c6c([O-])nc(N)nc65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5cnc6c([O-])nc(N)nc65)O[C@@H]4COP(=O)(O)O)O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc([NH-])nc65)C[C@@H]4[O-])[C@@H](COP(=O)(O)O)O3)c2n1,[NH-]c1nc(O)c2ncn([C@H]3C[C@H]([O-])[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])O)O3)c2n1,[NH-]c1nc(O)c2ncn([C@H]3C[C@H]([O-])[C@@H](CO[P@](=O)(O)O[C@H]4C[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)C[C@@H]4[O-])[C@@H](COP(=O)([O-])O)O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5cnc6c([O-])nc([NH3+])nc65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,[NH-]c1nc(O)c2ncn([C@H]3C[C@H]([O-])[C@@H](CO[P@](=O)(O)O[C@H]4C[C@H](n5cnc6c([O-])nc(N)nc65)O[C@@H]4COP(=O)([O-])O)O3)c2n1,[NH-]c1nc(O)c2ncn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc([NH-])nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H]([O-])[C@@H](CO[P@](=O)(O)O[C@H]4C[C@H](n5cnc6c([O-])nc(N)nc65)O[C@@H]4COP(=O)(O)O)O3)c2n1,Nc1nc(O)c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)C[C@@H]4[O-])[C@@H](COP(=O)([O-])[O-])O3)c2n1	[NH-]c1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c([O-])nc(N)nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])O)O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc([NH-])nc65)C[C@@H]4[O-])[C@@H](COP(=O)(O)O)O3)c2n1,[NH-]c1nc(O)c2ncn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc([NH-])nc65)C[C@@H]4[O-])[C@@H](COP(=O)([O-])[O-])O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc([NH-])nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H]([O-])[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5cnc6c(O)nc([NH-])nc65)O[C@@H]4COP(=O)(O)O)O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c([O-])nc(N)nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2n1,[NH-]c1nc(O)c2ncn([C@H]3C[C@H]([O-])[C@@H](CO[P@](=O)(O)O[C@H]4C[C@H](n5cnc6c([O-])nc(N)nc65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H]([O-])[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5cnc6c([O-])nc(N)nc65)O[C@@H]4COP(=O)(O)O)O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc([NH-])nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])O)O3)c2n1,[NH-]c1nc(O)c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc([NH-])nc65)C[C@@H]4[O-])[C@@H](COP(=O)([O-])O)O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5cnc6c(O)nc([NH-])nc65)O[C@@H]4COP(=O)([O-])O)O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c([O-])nc([NH-])nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])O)O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c([O-])nc([NH-])nc65)C[C@@H]4[O-])[C@@H](COP(=O)(O)O)O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H]([O-])[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])O)O3)c2n1,[NH-]c1nc(O)c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)C[C@@H]4[O-])[C@@H](COP(=O)([O-])[O-])O3)c2n1,[NH-]c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5cnc6c([O-])nc(N)nc65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c([O-])nc(N)nc65)C[C@@H]4[O-])[C@@H](COP(=O)([O-])[O-])O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)C[C@@H]4[O-])[C@@H](COP(=O)([O-])[O-])O3)c2n1,[NH-]c1nc(O)c2ncn([C@H]3C[C@H]([O-])[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)(O)O[C@H]4C[C@H](n5cnc6c([O-])nc(N)nc65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,[NH-]c1nc(O)c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc([NH-])nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c([O-])nc(N)nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c([O-])nc(N)nc65)C[C@@H]4[O-])[C@@H](COP(=O)([O-])O)O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H]([O-])[C@@H](CO[P@](=O)(O)O[C@H]4C[C@H](n5cnc6c([O-])nc(N)nc65)O[C@@H]4COP(=O)([O-])O)O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c([O-])nc(N)nc65)C[C@@H]4[O-])[C@@H](COP(=O)(O)O)O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5cnc6c([O-])nc(N)nc65)O[C@@H]4COP(=O)([O-])O)O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc([NH-])nc65)C[C@@H]4[O-])[C@@H](COP(=O)([O-])O)O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H]([O-])[C@@H](CO[P@](=O)(O)O[C@H]4C[C@H](n5cnc6c(O)nc([NH-])nc65)O[C@@H]4COP(=O)([O-])O)O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H]([O-])[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)C[C@@H]4[O-])[C@@H](COP(=O)([O-])[O-])O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H]([O-])[C@@H](CO[P@](=O)(O)O[C@H]4C[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1	mol30215	Nc1nc(O)c2ncn([C@H]3C[C@H](OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)C[C@@H]4O)[C@@H](COP(=O)(O)O)O3)c2n1
10.11	AttenGpKa training set	-4	-5	Nc1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c([O-])nc(N)nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc([NH-])nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])O)O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H]([O-])[C@@H](CO[P@](=O)(O)O[C@H]4C[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])O)O3)c2n1,[NH-]c1nc(O)c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)C[C@@H]4[O-])[C@@H](COP(=O)([O-])O)O3)c2n1,[NH-]c1nc(O)c2ncn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)C[C@@H]4[O-])[C@@H](COP(=O)([O-])[O-])O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H]([O-])[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])O)O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)C[C@@H]4[O-])[C@@H](COP(=O)(O)O)O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H]([O-])[C@@H](CO[P@](=O)(O)O[C@H]4C[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c([O-])nc(N)nc65)C[C@@H]4[O-])[C@@H](COP(=O)([O-])O)O3)c2n1,[NH-]c1nc(O)c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5cnc6c([O-])nc(N)[nH+]c65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)(O)O[C@H]4C[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])O)O3)c2n1,[NH-]c1nc(O)c2ncn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c([O-])nc(N)nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c([O-])nc(N)nc65)C[C@@H]4[O-])[C@@H](COP(=O)(O)O)O3)c2n1,[NH-]c1nc(O)c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc([NH-])nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])O)O3)c2n1,[NH-]c1nc(O)c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c([O-])nc(N)nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])O)O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c([O-])nc([NH3+])nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2n1,[NH-]c1nc(O)c2ncn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c([O-])nc(N)nc65)C[C@@H]4[O-])[C@@H](COP(=O)([O-])O)O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5c[nH+]c6c([O-])nc(N)nc65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5cnc6c([O-])nc(N)nc65)O[C@@H]4COP(=O)(O)O)O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc([NH-])nc65)C[C@@H]4[O-])[C@@H](COP(=O)(O)O)O3)c2n1,[NH-]c1nc(O)c2ncn([C@H]3C[C@H]([O-])[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])O)O3)c2n1,[NH-]c1nc(O)c2ncn([C@H]3C[C@H]([O-])[C@@H](CO[P@](=O)(O)O[C@H]4C[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)C[C@@H]4[O-])[C@@H](COP(=O)([O-])O)O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5cnc6c([O-])nc([NH3+])nc65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,[NH-]c1nc(O)c2ncn([C@H]3C[C@H]([O-])[C@@H](CO[P@](=O)(O)O[C@H]4C[C@H](n5cnc6c([O-])nc(N)nc65)O[C@@H]4COP(=O)([O-])O)O3)c2n1,[NH-]c1nc(O)c2ncn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc([NH-])nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H]([O-])[C@@H](CO[P@](=O)(O)O[C@H]4C[C@H](n5cnc6c([O-])nc(N)nc65)O[C@@H]4COP(=O)(O)O)O3)c2n1,Nc1nc(O)c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)C[C@@H]4[O-])[C@@H](COP(=O)([O-])[O-])O3)c2n1	[NH-]c1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c([O-])nc(N)nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])O)O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc([NH-])nc65)C[C@@H]4[O-])[C@@H](COP(=O)(O)O)O3)c2n1,[NH-]c1nc(O)c2ncn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc([NH-])nc65)C[C@@H]4[O-])[C@@H](COP(=O)([O-])[O-])O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc([NH-])nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H]([O-])[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5cnc6c(O)nc([NH-])nc65)O[C@@H]4COP(=O)(O)O)O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c([O-])nc(N)nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2n1,[NH-]c1nc(O)c2ncn([C@H]3C[C@H]([O-])[C@@H](CO[P@](=O)(O)O[C@H]4C[C@H](n5cnc6c([O-])nc(N)nc65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H]([O-])[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5cnc6c([O-])nc(N)nc65)O[C@@H]4COP(=O)(O)O)O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc([NH-])nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])O)O3)c2n1,[NH-]c1nc(O)c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc([NH-])nc65)C[C@@H]4[O-])[C@@H](COP(=O)([O-])O)O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5cnc6c(O)nc([NH-])nc65)O[C@@H]4COP(=O)([O-])O)O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c([O-])nc([NH-])nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])O)O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c([O-])nc([NH-])nc65)C[C@@H]4[O-])[C@@H](COP(=O)(O)O)O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H]([O-])[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])O)O3)c2n1,[NH-]c1nc(O)c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)C[C@@H]4[O-])[C@@H](COP(=O)([O-])[O-])O3)c2n1,[NH-]c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5cnc6c([O-])nc(N)nc65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c([O-])nc(N)nc65)C[C@@H]4[O-])[C@@H](COP(=O)([O-])[O-])O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)C[C@@H]4[O-])[C@@H](COP(=O)([O-])[O-])O3)c2n1,[NH-]c1nc(O)c2ncn([C@H]3C[C@H]([O-])[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)(O)O[C@H]4C[C@H](n5cnc6c([O-])nc(N)nc65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,[NH-]c1nc(O)c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc([NH-])nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c([O-])nc(N)nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c([O-])nc(N)nc65)C[C@@H]4[O-])[C@@H](COP(=O)([O-])O)O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H]([O-])[C@@H](CO[P@](=O)(O)O[C@H]4C[C@H](n5cnc6c([O-])nc(N)nc65)O[C@@H]4COP(=O)([O-])O)O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c([O-])nc(N)nc65)C[C@@H]4[O-])[C@@H](COP(=O)(O)O)O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5cnc6c([O-])nc(N)nc65)O[C@@H]4COP(=O)([O-])O)O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc([NH-])nc65)C[C@@H]4[O-])[C@@H](COP(=O)([O-])O)O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H]([O-])[C@@H](CO[P@](=O)(O)O[C@H]4C[C@H](n5cnc6c(O)nc([NH-])nc65)O[C@@H]4COP(=O)([O-])O)O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H]([O-])[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)C[C@@H]4[O-])[C@@H](COP(=O)([O-])[O-])O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H]([O-])[C@@H](CO[P@](=O)(O)O[C@H]4C[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1	mol30215	Nc1nc(O)c2ncn([C@H]3C[C@H](OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)C[C@@H]4O)[C@@H](COP(=O)(O)O)O3)c2n1
7.09	AttenGpKa training set	3	2	C[NH2+][C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H]([NH3+])[C@H]([OH2+])c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,C[NH2+][C@@H](CCCN(O)C(=O)CCNC(=[OH+])CCNC(=O)[C@H](N)[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=[OH+])CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=[OH+])N[C@@H]1CCCN(O)C1=[OH+],CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H]([NH3+])[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@H](CCCN)C(=[OH+])N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=[OH+])[C@H]([NH3+])[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=[OH+])N[C@@H]1CCCN(O)C1=O,C[NH2+][C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=[OH+])N[C@@H]1CCCN(O)C1=[OH+],CN[C@@H](CCCN(O)C(=O)CCNC(=[OH+])CCNC(=O)[C@H](N)[C@H]([OH2+])c1c[nH]cn1)C(=O)N[C@H](CCC[NH3+])C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=[OH+])CCNC(=O)CCNC(=O)[C@H](N)[C@H]([OH2+])c1c[nH]c[nH+]1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]c[nH+]1)C(=[OH+])N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=[OH+],CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=[OH+])[C@H](N)[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@H](CCC[NH3+])C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=[OH+])[C@H](N)[C@H]([OH2+])c1c[nH]c[nH+]1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=[OH+])CCNC(=O)[C@H]([NH3+])[C@H]([OH2+])c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCC[NH3+])C(=[OH+])N[C@@H]1CCCN(O)C1=[OH+],C[NH2+][C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=[OH+])[C@H](N)[C@H]([OH2+])c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,C[NH2+][C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=[OH+])[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=[OH+])N[C@@H]1CCCN(O)C1=O,C[NH2+][C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H]([NH3+])[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=[OH+])CCNC(=O)[C@H](N)[C@H]([OH2+])c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=[OH+],C[NH2+][C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H]([NH3+])[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@H](CCC[NH3+])C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=[OH+])CCNC(=[OH+])[C@H](N)[C@H]([OH2+])c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=[OH+])CCNC(=[OH+])CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=[OH+],CN[C@@H](CCCN(O)C(=[OH+])CCNC(=O)CCNC(=O)[C@H]([NH3+])[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=[OH+],C[NH2+][C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H]([OH2+])c1c[nH]cn1)C(=O)N[C@H](CCC[NH3+])C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H]([NH3+])[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=[OH+],CN[C@@H](CCCN(O)C(=[OH+])CCNC(=O)CCNC(=[OH+])[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCC[NH3+])C(=O)N[C@@H]1CCCN(O)C1=O,C[NH2+][C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@H](CCCN)C(=[OH+])N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@H](CCCN)C(=[OH+])N[C@@H]1CCCN(O)C1=[OH+],CN[C@@H](CCCN(O)C(=O)CCNC(=[OH+])CCNC(=O)[C@H]([NH3+])[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCC[NH3+])C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H]([OH2+])c1c[nH]cn1)C(=[OH+])N[C@H](CCCN)C(=[OH+])N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=[OH+])[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=[OH+])N[C@@H]1CCCN(O)C1=[OH+],CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=[OH+])[C@H]([NH3+])[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCC[NH3+])C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H]([OH2+])c1c[nH]c[nH+]1)C(=[OH+])N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=[OH+])CCNC(=O)CCNC(=O)[C@H]([NH3+])[C@H](O)c1c[nH]cn1)C(=[OH+])N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O	CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=[OH+])[C@H](N)[C@H]([OH2+])c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,C[NH2+][C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H]([NH3+])[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=[OH+])CCNC(=[OH+])CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,C[NH2+][C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=[OH+],CN[C@@H](CCCN(O)C(=O)CCNC(=[OH+])CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=[OH+],CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=[OH+])N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=[OH+],C[NH2+][C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H]([NH3+])[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=[OH+])N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=[OH+])CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=[OH+])N[C@@H]1CCCN(O)C1=O,C[NH2+][C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H]([OH2+])c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]c[nH+]1)C(=[OH+])N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,C[NH2+][C@@H](CCCN(O)C(=[OH+])CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=[OH+])CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=[OH+],C[NH2+][C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCC[NH3+])C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=[OH+])CCNC(=[OH+])[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,C[NH2+][C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H]([NH3+])[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,C[NH2+][C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H]([NH3+])[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,C[NH2+][C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H]([NH3+])[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@H](CCC[NH3+])C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H]([OH2+])c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=[OH+])N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@H](CCC[NH3+])C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=[OH+],CN[C@@H](CCCN(O)C(=O)CCNC(=[OH+])CCNC(=O)[C@H]([NH3+])[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCC[NH3+])C(=[OH+])N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H]([OH2+])c1c[nH]cn1)C(=[OH+])N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H]([NH3+])[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@H](CCC[NH3+])C(=O)N[C@@H]1CCCN(O)C1=O,C[NH2+][C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@H](CCC[NH3+])C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H]([NH3+])[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=[OH+],CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H]([NH3+])[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCC[NH3+])C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=[OH+])[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=[OH+])N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=[OH+])[C@H](N)[C@H](O)c1c[nH]cn1)C(=[OH+])N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=[OH+])CCNC(=O)CCNC(=O)[C@H](N)[C@H]([OH2+])c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H]([NH3+])[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@H](CCC[NH3+])C(=O)N[C@@H]1CCCN([O-])C1=O	mol30216	CNC(CCCN(O)C(=O)CCNC(=O)CCNC(=O)C(N)C(O)c1c[nH]cn1)C(=O)NC(CCCN)C(=O)NC1CCCN(O)C1=O
8.01	AttenGpKa training 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N([O-])C(=O)CCNC(=O)CCNC(=O)[C@H]([NH3+])[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCC[NH3+])C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H]([NH3+])[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCC[NH3+])C(=O)N[C@@H]1CCCN(O)C1=O,C[NH2+][C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@H](CCC[NH3+])C(=O)N[C@@H]1CCCN([O-])C1=O,C[NH2+][C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H]([NH3+])[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,C[NH2+][C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H]([NH3+])[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H]([OH2+])c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,C[NH2+][C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H]([NH3+])[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H]([NH3+])[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCC[NH3+])C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@H](CCC[NH3+])C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H]([NH3+])[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@H](CCC[NH3+])C(=O)N[C@@H]1CCCN([O-])C1=O,C[NH2+][C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCC[NH3+])C(=O)N[C@@H]1CCCN(O)C1=O,C[NH2+][C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H]([NH3+])[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,C[NH2+][C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O	mol30216	CNC(CCCN(O)C(=O)CCNC(=O)CCNC(=O)C(N)C(O)c1c[nH]cn1)C(=O)NC(CCCN)C(=O)NC1CCCN(O)C1=O
9.07	AttenGpKa training set	0	-1	C[NH2+][C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCC[NH3+])C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H]([NH3+])[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCC[NH3+])C(=O)N[C@@H]1CCCN([O-])C1=O,C[NH2+][C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H]([NH3+])[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCC[NH3+])C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCC[NH3+])C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,C[NH2+][C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H]([NH3+])[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,C[NH2+][C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,C[NH2+][C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@H](CCC[NH3+])C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H]([NH3+])[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H]([NH3+])[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O	CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)[N-][C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C-](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H]([O-])c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H]([NH3+])[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCC[NH3+])C(=O)N[C@@H]1CCCN([O-])C1=O,C[NH2+][C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O	mol30216	CNC(CCCN(O)C(=O)CCNC(=O)CCNC(=O)C(N)C(O)c1c[nH]cn1)C(=O)NC(CCCN)C(=O)NC1CCCN(O)C1=O
10.03	AttenGpKa training set	-1	-2	CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)[N-][C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C-](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H]([O-])c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H]([NH3+])[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCC[NH3+])C(=O)N[C@@H]1CCCN([O-])C1=O,C[NH2+][C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O	CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C-](O)c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)[N-][C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C@H]([O-])c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C-](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)[N-][C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)[N-][C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN([O-])C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C-](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C-]([O-])c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C-](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H]([O-])c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)[N-][C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)[N-][C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C-](O)c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C@H](O)c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H]([O-])c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)[N-][C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C-](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[n-]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)[N-][C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C-](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H]([O-])c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O	mol30216	CNC(CCCN(O)C(=O)CCNC(=O)CCNC(=O)C(N)C(O)c1c[nH]cn1)C(=O)NC(CCCN)C(=O)NC1CCCN(O)C1=O
10.73	AttenGpKa training set	-1	-2	CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)[N-][C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C-](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H]([O-])c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H]([NH3+])[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCC[NH3+])C(=O)N[C@@H]1CCCN([O-])C1=O,C[NH2+][C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O	CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C-](O)c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)[N-][C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C@H]([O-])c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C-](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)[N-][C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)[N-][C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN([O-])C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C-](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C-]([O-])c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C-](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H]([O-])c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)[N-][C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)[N-][C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C-](O)c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C@H](O)c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H]([O-])c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)[N-][C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C-](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[n-]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)[N-][C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C-](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H]([O-])c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O	mol30216	CNC(CCCN(O)C(=O)CCNC(=O)CCNC(=O)C(N)C(O)c1c[nH]cn1)C(=O)NC(CCCN)C(=O)NC1CCCN(O)C1=O
10.79	AttenGpKa training set	-1	-2	CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)[N-][C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C-](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H]([O-])c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H]([NH3+])[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCC[NH3+])C(=O)N[C@@H]1CCCN([O-])C1=O,C[NH2+][C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O	CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C-](O)c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)[N-][C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C@H]([O-])c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C-](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)[N-][C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)[N-][C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN([O-])C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C-](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C-]([O-])c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C-](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H]([O-])c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)[N-][C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)[N-][C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C-](O)c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C@H](O)c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H]([O-])c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)[N-][C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C-](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[n-]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)[N-][C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C-](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H]([O-])c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O	mol30216	CNC(CCCN(O)C(=O)CCNC(=O)CCNC(=O)C(N)C(O)c1c[nH]cn1)C(=O)NC(CCCN)C(=O)NC1CCCN(O)C1=O
13.5	AttenGpKa training set	-2	-3	CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C-](O)c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)[N-][C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C@H]([O-])c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C-](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)[N-][C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)[N-][C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN([O-])C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C-](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C-]([O-])c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C-](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H]([O-])c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)[N-][C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)[N-][C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C-](O)c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C@H](O)c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H]([O-])c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)[N-][C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C-](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[n-]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)[N-][C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C-](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H]([O-])c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O	CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C-](O)c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H]([O-])c1c[n-]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CC[N-]C(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)[N-][C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C@H](O)c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)[N-][C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C@H]([O-])c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)[N-][C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H]([O-])c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C-]([O-])c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C-]([O-])c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C-]([O-])c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C-](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C-](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)[N-][C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C-](O)c1c[n-]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C@H]([O-])c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C-](O)c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)[N-][C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C-](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)[N-][C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C-](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C@H]([O-])c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C@H]([O-])c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H]([O-])c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)[N-][C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN([O-])C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C-](O)c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CC[N-]C(=O)[C@H](N)[C@H]([O-])c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C-]([O-])c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C@H]([O-])c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H]([O-])c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H]([O-])c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)[N-][C@@H]1CCCN(O)C1=O	mol30216	CNC(CCCN(O)C(=O)CCNC(=O)CCNC(=O)C(N)C(O)c1c[nH]cn1)C(=O)NC(CCCN)C(=O)NC1CCCN(O)C1=O
8.2	AttenGpKa training set	3	2	NCCC[C@H](N)CC(=O)N[C@H]1CNC(=[OH+])[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=[OH+])/C(=C/NC(N)=O)NC(=O)[C@H](C[OH2+])NC(=O)[C@H](CO)NC1=O,NC(=O)N/C=C1\NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=[OH+])[C@@H](NC(=O)C[C@@H](N)CCC[NH3+])CNC(=[OH+])[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC1=O,NC(=O)N/C=C1\NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=[OH+])C[C@@H]([NH3+])CCC[NH3+])CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC1=O,NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=[NH+]2)NC(=O)/C(=C/NC(N)=[OH+])NC(=O)[C@H](CO)NC(=O)[C@H](C[OH2+])NC1=O,NCCC[C@H](N)CC(=[OH+])N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=[OH+])NC(=[OH+])[C@H](CO)NC(=O)[C@H](CO)NC1=O,NCCC[C@H](N)CC(=[OH+])N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=[OH+])[C@H](CO)NC(=O)[C@H](CO)NC1=[OH+],NCCC[C@H](N)CC(=O)N[C@H]1CNC(=[OH+])[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=[OH+])/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C[OH2+])NC1=O,NCCC[C@H](N)CC(=[OH+])N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=[OH+])NC(=O)[C@H](CO)NC(=O)[C@H](C[OH2+])NC1=O,NCCC[C@H](N)CC(=[OH+])N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=[OH+])/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=[OH+])[C@H](CO)NC1=O,NCCC[C@H](N)CC(=O)N[C@H]1CNC(=[OH+])[C@H]([C@H]2C[C@H](O)NC(N)=[NH+]2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](C[OH2+])NC(=O)[C@H](CO)NC1=O,NCCC[C@H](N)CC(=[OH+])N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=[OH+])[C@H](CO)NC(=O)[C@H](C[OH2+])NC1=O,NCCC[C@H](N)CC(=[OH+])N[C@H]1CNC(=[OH+])[C@H]([C@H]2C[C@H](O)NC(N)=[NH+]2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O,NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=[OH+])/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=[OH+])[C@H](CO)NC1=[OH+],NCCC[C@H](N)CC(=[OH+])N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=[OH+])NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=[OH+],NC(=O)N/C=C1\NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)C[C@@H]([NH3+])CCC[NH3+])CNC(=[OH+])[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC1=O,NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=[OH+])/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=[OH+])[C@H](C[OH2+])NC1=O,NCCC[C@H](N)CC(=O)N[C@H]1CNC(=[OH+])[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C[OH2+])NC1=[OH+],NC(=O)N/C=C1\NC(=O)[C@H](CO)NC(=O)[C@H](C[OH2+])NC(=O)[C@@H](NC(=[OH+])C[C@@H](N)CCC[NH3+])CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC1=O,NCCC[C@H](N)CC(=[OH+])N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=[OH+])[C@H](CO)NC(=[OH+])[C@H](CO)NC1=O,NCCC[C@H](N)CC(=[OH+])N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](C[OH2+])NC(=O)[C@H](C[OH2+])NC1=O,NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=[NH+]2)NC(=O)/C(=C/NC(N)=O)NC(=[OH+])[C@H](CO)NC(=O)[C@H](CO)NC1=[OH+],NCCC[C@H]([NH3+])CC(=[OH+])N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=[OH+])[C@H](CO)NC(=O)[C@H](CO)NC1=O,NCCC[C@H](N)CC(=O)N[C@H]1CNC(=[OH+])[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=[OH+])[C@H](CO)NC(=O)[C@H](CO)NC1=[OH+],NC(=O)N/C=C1\NC(=O)[C@H](CO)NC(=[OH+])[C@H](CO)NC(=O)[C@@H](NC(=O)C[C@@H]([NH3+])CCC[NH3+])CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC1=O,NCCC[C@H]([NH3+])CC(=[OH+])N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C[OH2+])NC1=O,NCCC[C@H]([NH3+])CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](C[OH2+])NC(=O)[C@H](C[OH2+])NC1=O,NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=[OH+])/C(=C/NC(N)=[OH+])NC(=O)[C@H](C[OH2+])NC(=O)[C@H](CO)NC1=O,NC(=O)N/C=C1\NC(=[OH+])[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)C[C@@H](N)CCC[NH3+])CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC1=[OH+],NC(=O)N/C=C1\NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=[OH+])[C@@H](NC(=O)C[C@@H](N)CCC[NH3+])CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC1=[OH+],NC(=O)N/C=C1\NC(=[OH+])[C@H](CO)NC(=O)[C@H](CO)NC(=[OH+])[C@@H](NC(=O)C[C@@H](N)CCC[NH3+])CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC1=O,NCCC[C@H](N)CC(=O)N[C@H]1CNC(=[OH+])[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=[OH+])[C@H](CO)NC(=[OH+])[C@H](CO)NC1=O,NC(=O)N/C=C1\NC(=[OH+])[C@H](CO)NC(=[OH+])[C@H](CO)NC(=O)[C@@H](NC(=O)C[C@@H](N)CCC[NH3+])CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC1=O	NCCC[C@H](N)CC(=[OH+])N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=[OH+])[C@H](CO)NC1=O,NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C[OH2+])NC1=[OH+],NCCC[C@H](N)CC(=O)N[C@H]1CNC(=[OH+])[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=[OH+])NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O,NCCC[C@H](N)CC(=[OH+])N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=[OH+])/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O,NCCC[C@H](N)CC(=[OH+])N[C@H]1CNC(=[OH+])[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O,NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=[NH+]2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=[OH+])[C@H](CO)NC1=O,NCCC[C@H]([NH3+])CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=[NH+]2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O,NC(=O)N/C=C1\NC(=[OH+])[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)C[C@@H](N)CCC[NH3+])CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC1=O,NCCC[C@H](N)CC(=[OH+])N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](C[OH2+])NC(=O)[C@H](CO)NC1=O,NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=[OH+])NC(=[OH+])[C@H](CO)NC(=O)[C@H](CO)NC1=O,NCCC[C@H]([NH3+])CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=[OH+])NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O,NC(=O)N/C=C1\NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=[OH+])[C@@H](NC(=O)C[C@@H](N)CCC[NH3+])CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC1=O,NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=[OH+])[C@H](CO)NC(=O)[C@H](CO)NC1=[OH+],NCCC[C@H](N)CC(=[OH+])N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=[OH+],NCCC[C@H](N)CC(=O)N[C@H]1CNC(=[OH+])[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=[OH+])[C@H](CO)NC1=O,NC(=O)N/C=C1\NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)C[C@@H](N)CCC[NH3+])CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC1=[OH+],NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=[NH+]2)NC(=[OH+])/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O,NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=[OH+])/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C[OH2+])NC1=O,NC(=[OH+])N/C=C1\NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)C[C@@H](N)CCC[NH3+])CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC1=O,NCCC[C@H](N)CC(=O)N[C@H]1CNC(=[OH+])[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=[OH+])/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O,NCCC[C@H](N)CC(=O)N[C@H]1CNC(=[OH+])[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=[OH+])[C@H](CO)NC(=O)[C@H](CO)NC1=O,NCCC[C@H]([NH3+])CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=[OH+])[C@H](CO)NC(=O)[C@H](CO)NC1=O,NCCC[C@H](N)CC(=O)N[C@H]1CNC(=[OH+])[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](C[OH2+])NC(=O)[C@H](CO)NC1=O,NCCC[C@H](N)CC(=[OH+])N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=[NH+]2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O,NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=[OH+])[C@H](C[OH2+])NC1=O,NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=[NH+]2)NC(=O)/C(=C/NC(N)=[OH+])NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O,NCCC[C@H]([NH3+])CC(=[OH+])N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O,NCCC[C@H](N)CC(=O)N[C@H]1CNC(=[OH+])[C@H]([C@H]2C[C@H](O)NC(N)=[NH+]2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O,NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=[OH+])NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=[OH+],NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=[OH+])NC(=O)[C@H](CO)NC(=O)[C@H](C[OH2+])NC1=O,NCCC[C@H]([NH3+])CC(=O)N[C@H]1CNC(=[OH+])[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O,NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=[NH+]2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](C[OH2+])NC(=O)[C@H](CO)NC1=O	mol30217	NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O
10.3	AttenGpKa training set	1	0	NC(=O)N/C=C1\NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)C[C@@H](N)CCC[NH3+])CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC1=O,NCCC[C@H]([NH3+])CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O,NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=[OH+])NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O,NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](C[OH2+])NC(=O)[C@H](CO)NC1=O,NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C[OH2+])NC1=O,NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=[OH+])/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O,NCCC[C@H](N)CC(=O)N[C@H]1CNC(=[OH+])[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O,NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=[NH+]2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O,NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=[OH+])[C@H](CO)NC1=O,NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=[OH+],NCCC[C@H](N)CC(=[OH+])N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O,NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=[OH+])[C@H](CO)NC(=O)[C@H](CO)NC1=O	NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O	mol30217	NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O
0.6	AttenGpKa training set	4	3	Nc1nc([OH2+])c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)[nH+]c(N)[nH+]c65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc(O)c2ncn([C@@H]3O[C@H](COP(O)(O)=[OH+])[C@@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5c[nH+]c6c(O)nc([NH3+])nc65)[C@H](O)[C@@H]4O)[C@H]3O)c2[nH+]1,[NH3+]c1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c([O-])nc([NH3+])[nH+]c54)O[C@@H]3COP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)[nH+]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(O)nc([NH3+])[nH+]c54)O[C@@H]3COP(O)(O)=[OH+])[C@@H](O)[C@H]2O)c(O)[nH+]1,Nc1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(O)[nH+]c([NH3+])[nH+]c54)O[C@@H]3COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(O)[nH+]1,Nc1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c([OH2+])nc(N)[nH+]c65)[C@H](O)[C@@H]4[OH2+])[C@H]3[OH2+])c2n1,[NH3+]c1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[C@H]3[C@@H](O)[C@H](n4c[nH+]c5c(O)[nH+]c([NH3+])nc54)O[C@@H]3COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(O)[nH+]1,Nc1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H]([OH2+])[C@H](n5cnc6c(O)nc([NH3+])nc65)O[C@@H]4COP(O)(O)=[OH+])[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc(O)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)[nH+]c([NH3+])nc65)O[C@@H]4COP(=O)(O)O)[C@@H]([OH2+])[C@H]3O)c2n1,Nc1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5c[nH+]c6c(O)[nH+]c([NH3+])[nH+]c65)[C@H](O)[C@@H]4O)[C@H]3O)c2[nH+]1,[NH3+]c1nc([OH2+])c2ncn([C@@H]3O[C@H](CO[P@@](O)(=[OH+])O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)nc([NH3+])nc65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1,Nc1nc([OH2+])c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5c[nH+]c6c(O)[nH+]c(N)[nH+]c65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1,Nc1nc(O)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c([OH2+])nc([NH3+])[nH+]c65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1,Nc1nc2c([nH+]cn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@](O)(=[OH+])OC[C@H]3O[C@@H](n4cnc5c(O)nc(N)[nH+]c54)[C@H](O)[C@@H]3O)[C@H]2O)c(O)[nH+]1,Nc1nc([OH2+])c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H]([OH2+])[C@H](n5cnc6c(O)nc(N)[nH+]c65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1,Nc1nc([O-])c2[nH+]cn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5c[nH+]c6c(O)[nH+]c(N)[nH+]c65)[C@H](O)[C@@H]4O)[C@H]3O)c2[nH+]1,Nc1nc(O)c2ncn([C@@H]3O[C@H](COP(O)(O)=[OH+])[C@@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c([OH2+])[nH+]c(N)[nH+]c65)[C@H](O)[C@@H]4O)[C@H]3O)c2n1,Nc1nc(O)c2[nH+]cn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)[nH+]c([NH3+])nc65)[C@H]([OH2+])[C@@H]4O)[C@H]3O)c2n1,[NH3+]c1nc(O)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c([OH2+])nc([NH3+])nc65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1,[NH3+]c1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(O)nc([NH3+])[nH+]c54)[C@H](O)[C@@H]3O)[C@H]2O)c(O)[nH+]1,Nc1nc(O)c2[nH+]cn([C@@H]3O[C@H](CO[P@@](O)(=[OH+])O[C@H]4[C@@H]([OH2+])[C@H](n5cnc6c(O)[nH+]c(N)nc65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1,Nc1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)[nH+]c([NH3+])[nH+]c65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3[OH2+])c2n1,Nc1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5c[nH+]c6c(O)[nH+]c([NH3+])[nH+]c65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc(O)c2ncn([C@@H]3O[C@H](CO[P@@](O)(=[OH+])O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)[nH+]c(N)[nH+]c65)O[C@@H]4COP(=O)(O)O)[C@@H]([OH2+])[C@H]3O)c2n1,Nc1nc(O)c2ncn([C@@H]3O[C@H](CO[P@@](O)(=[OH+])O[C@H]4[C@@H]([OH2+])[C@H](n5c[nH+]c6c(O)nc([NH3+])nc65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1,Nc1nc(O)c2[nH+]cn([C@@H]3O[C@H](COP(O)(O)=[OH+])[C@@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5c[nH+]c6c(O)nc([NH3+])nc65)[C@H](O)[C@@H]4O)[C@H]3O)c2n1,Nc1nc(O)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5c[nH+]c6c([OH2+])nc(N)[nH+]c65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1,Nc1nc([OH2+])c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5c[nH+]c6c([OH2+])[nH+]c(N)nc65)[C@H](O)[C@@H]4O)[C@H]3O)c2n1,[NH3+]c1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)[nH+]c([NH3+])nc65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3[OH2+])c2n1,Nc1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(O)nc(N)[nH+]c54)O[C@@H]3COP(O)(O)=[OH+])[C@@H](O)[C@H]2O)c(O)[nH+]1,Nc1nc(O)c2ncn([C@@H]3O[C@H](COP(O)(O)=[OH+])[C@@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c([OH2+])[nH+]c(N)nc65)[C@H](O)[C@@H]4O)[C@H]3[OH2+])c2n1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](O)(=[OH+])O[C@H]3[C@@H](O)[C@H](n4cnc5c(O)[nH+]c(N)nc54)O[C@@H]3COP(O)(O)=[OH+])[C@@H](O)[C@H]2O)c(O)[nH+]1	[NH3+]c1nc(O)c2[nH+]cn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)[nH+]c([NH3+])nc65)[C@H](O)[C@@H]4O)[C@H]3O)c2n1,Nc1[nH+]c(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c([O-])nc([NH3+])[nH+]c65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)nc([NH3+])[nH+]c65)O[C@@H]4COP(=O)(O)O)[C@@H]([OH2+])[C@H]3O)c2n1,Nc1nc([O-])c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)[nH+]c([NH3+])nc65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[C@H]3[C@@H](O)[C@H](n4c[nH+]c5c(O)[nH+]c([NH3+])nc54)O[C@@H]3COP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)[nH+]1,Nc1nc([OH2+])c2ncn([C@@H]3O[C@H](CO[P@@](O)(=[OH+])O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(O)(O)=[OH+])[C@@H](O)[C@H]3O)c2n1,Nc1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H]([OH2+])[C@H](n5cnc6c([OH2+])nc(N)nc65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3[OH2+])c2n1,Nc1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[C@H]3[C@@H](O)[C@H](n4cnc5c(O)[nH+]c([NH3+])[nH+]c54)O[C@@H]3COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(O)[nH+]1,Nc1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O[P@](O)(=[OH+])OC[C@H]4O[C@@H](n5cnc6c([OH2+])nc([NH3+])nc65)[C@H](O)[C@@H]4O)[C@H]3O)c2n1,[NH3+]c1nc([O-])c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c([O-])nc([NH3+])[nH+]c65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O[P@](O)(=[OH+])OC[C@H]4O[C@@H](n5cnc6c([OH2+])nc(N)nc65)[C@H]([OH2+])[C@@H]4O)[C@H]3O)c2n1,[NH3+]c1nc([O-])c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)[nH+]c([NH3+])[nH+]c65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1,[NH3+]c1nc([O-])c2[nH+]cn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5c[nH+]c6c(O)[nH+]c([NH3+])[nH+]c65)[C@H](O)[C@@H]4O)[C@H]3O)c2n1,Nc1nc(O)c2ncn([C@@H]3O[C@H](CO[P@@](O)(=[OH+])O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)nc(N)[nH+]c65)O[C@@H]4COP(=O)(O)O)[C@@H]([OH2+])[C@H]3O)c2n1,Nc1nc([OH2+])c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O[P@](O)(=[OH+])OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)[C@H]([OH2+])[C@@H]4O)[C@H]3O)c2n1,Nc1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c([OH2+])[nH+]c([NH3+])nc65)[C@H](O)[C@@H]4O)[C@H]3O)c2n1,Nc1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5c[nH+]c6c(O)nc(N)[nH+]c65)[C@H]([OH2+])[C@@H]4O)[C@H]3O)c2n1,Nc1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O[P@](O)(=[OH+])OC[C@H]4O[C@@H](n5cnc6c([OH2+])nc(N)[nH+]c65)[C@H](O)[C@@H]4O)[C@H]3O)c2n1,[NH3+]c1nc([O-])c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5c[nH+]c6c([O-])nc([NH3+])[nH+]c65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1,[NH3+]c1nc([O-])c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5c[nH+]c6c(O)nc([NH3+])[nH+]c65)O[C@@H]4COP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc([OH2+])c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c([OH2+])nc(N)[nH+]c65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1,[NH3+]c1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4c[nH+]c5c([O-])nc([NH3+])[nH+]c54)O[C@@H]3COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(O)[nH+]1,Nc1nc(O)c2ncn([C@@H]3O[C@H](COP(O)(O)=[OH+])[C@@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc([NH3+])nc65)[C@H]([OH2+])[C@@H]4O)[C@H]3O)c2n1,Nc1nc([OH2+])c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)[nH+]c(N)nc65)O[C@@H]4COP(O)(O)=[OH+])[C@@H](O)[C@H]3O)c2n1,Nc1nc(O)c2ncn([C@@H]3O[C@H](COP(O)(O)=[OH+])[C@@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5c[nH+]c6c(O)[nH+]c(N)nc65)[C@H](O)[C@@H]4O)[C@H]3O)c2n1,Nc1[nH+]c(O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc([NH3+])[nH+]c65)[C@H](O)[C@@H]4O)[C@H]3O)c2[nH+]1,Nc1nc(O)c2ncn([C@@H]3O[C@H](CO[P@@](O)(=[OH+])O[C@H]4[C@@H](O)[C@H](n5c[nH+]c6c(O)nc([NH3+])nc65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1,Nc1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O[P@](O)(=[OH+])OC[C@H]4O[C@@H](n5cnc6c(O)[nH+]c(N)nc65)[C@H](O)[C@@H]4O)[C@H]3[OH2+])c2n1,Nc1nc([O-])c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5c[nH+]c6c(O)[nH+]c([NH3+])[nH+]c65)[C@H](O)[C@@H]4O)[C@H]3O)c2[nH+]1,Nc1nc(O)c2[nH+]cn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)[C@H]([OH2+])[C@@H]4[OH2+])[C@H]3O)c2n1,Nc1[nH+]c(O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)[nH+]c([NH3+])[nH+]c65)[C@H](O)[C@@H]4O)[C@H]3O)c2[nH+]1,Nc1nc(O)c2[nH+]cn([C@@H]3O[C@H](CO[P@@](O)(=[OH+])O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)(O)O)[C@@H]([OH2+])[C@H]3O)c2n1	mol30219	Nc1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
2.2	AttenGpKa training set	2	1	Nc1nc([O-])c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc([NH3+])[nH+]c65)[C@H](O)[C@@H]4O)[C@H]3O)c2[nH+]1,[NH3+]c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5c[nH+]c6c(O)[nH+]c([NH3+])nc65)[C@H](O)[C@@H]4O)[C@H]3O)c2n1,Nc1nc([O-])c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)[nH+]c([NH3+])[nH+]c65)O[C@@H]4COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,[NH3+]c1nc(O)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5c[nH+]c6c([O-])nc([NH3+])nc65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1,Nc1nc([O-])c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5c[nH+]c6c(O)nc([NH3+])nc65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1,Nc1nc(O)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5c[nH+]c6c(O)nc(N)[nH+]c65)O[C@@H]4COP(=O)([O-])O)[C@@H](O)[C@H]3O)c2n1,[NH3+]c1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5c[nH+]c6c(O)[nH+]c([NH3+])[nH+]c65)O[C@@H]4COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1,Nc1[nH+]c(O)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c([O-])nc([NH3+])[nH+]c65)O[C@@H]4COP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc(O)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5c[nH+]c6c([O-])nc(N)[nH+]c65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc([O-])c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5c[nH+]c6c(O)nc([NH3+])nc65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc(O)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)[nH+]c(N)[nH+]c65)O[C@@H]4COP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc([O-])c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5c[nH+]c6c(O)nc(N)[nH+]c65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1,Nc1nc(O)c2ncn([C@@H]3O[C@H](CO[P@@](O)(=[OH+])O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)(O)O)[C@@H]([OH2+])[C@H]3O)c2n1,Nc1nc2c([nH+]cn2[C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(O)[nH+]c(N)[nH+]c54)[C@H](O)[C@@H]3O)[C@H]2O)c(O)[nH+]1,[NH3+]c1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c([O-])nc([NH3+])[nH+]c54)O[C@@H]3COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(O)[nH+]1,Nc1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c([O-])nc([NH3+])[nH+]c65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5c[nH+]c6c(O)nc([NH3+])[nH+]c65)[C@H](O)[C@@H]4O)[C@H]3O)c2[nH+]1,Nc1[nH+]c(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)nc([NH3+])[nH+]c65)O[C@@H]4COP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,[NH3+]c1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5c[nH+]c6c(O)nc([NH3+])nc65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1,Nc1[nH+]c(O)c2[nH+]cn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c([O-])nc([NH3+])[nH+]c65)[C@H](O)[C@@H]4O)[C@H]3O)c2[nH+]1,Nc1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5c[nH+]c6c(O)nc([NH3+])nc65)[C@H](O)[C@@H]4O)[C@H]3O)c2[nH+]1,[NH3+]c1nc([O-])c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5c[nH+]c6c(O)nc([NH3+])nc65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[C@H]3[C@@H](O)[C@H](n4cnc5c(O)nc([NH3+])[nH+]c54)O[C@@H]3COP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)[nH+]1,Nc1nc(O)c2[nH+]cn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc([NH3+])[nH+]c65)[C@H](O)[C@@H]4O)[C@H]3O)c2[nH+]1,[NH3+]c1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[C@H]3[C@@H](O)[C@H](n4c[nH+]c5c([O-])nc([NH3+])[nH+]c54)O[C@@H]3COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(O)[nH+]1,Nc1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5c[nH+]c6c(O)[nH+]c([NH3+])[nH+]c65)O[C@@H]4COP(=O)([O-])O)[C@@H](O)[C@H]3O)c2n1,[NH3+]c1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c([O-])nc([NH3+])[nH+]c54)O[C@@H]3COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(O)[nH+]1,[NH3+]c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5c[nH+]c6c(O)[nH+]c([NH3+])nc65)[C@H](O)[C@@H]4O)[C@H]3O)c2n1,Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4c[nH+]c5c(O)[nH+]c(N)[nH+]c54)[C@H](O)[C@@H]3O)[C@H]2O)c(O)[nH+]1,Nc1nc(O)c2ncn([C@@H]3O[C@H](COP(O)(O)=[OH+])[C@@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc([NH3+])nc65)[C@H](O)[C@@H]4O)[C@H]3O)c2n1,Nc1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc([NH3+])nc65)[C@H](O)[C@@H]4O)[C@H]3[OH2+])c2n1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(O)[nH+]c(N)[nH+]c54)O[C@@H]3COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(O)[nH+]1	Nc1nc(O)c2[nH+]cn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c([O-])nc([NH3+])nc65)[C@H](O)[C@@H]4O)[C@H]3O)c2n1,Nc1nc([O-])c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5c[nH+]c6c([O-])nc([NH3+])[nH+]c65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc(O)c2[nH+]cn([C@@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6.52	AttenGpKa training 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C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)[C@H](O)[C@@H]4[O-])[C@H]3[O-])c2n1,Nc1nc([O-])c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c([O-])nc([NH3+])[nH+]c65)O[C@@H]4COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1,[NH-]c1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H]([O-])[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])O)[C@@H](O)[C@H]3O)c2n1,[NH-]c1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)nc([NH-])nc65)O[C@@H]4COP(=O)([O-])O)[C@@H](O)[C@H]3O)c2n1,[NH-]c1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c([O-])nc(N)nc65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1,Nc1nc([O-])c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1,Nc1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])O)[C@@H](O)[C@H]3[O-])c2n1,Nc1nc([O-])c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3[O-])c2n1,[NH-]c1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])O)[C@@H](O)[C@H]3[O-])c2n1,Nc1nc([O-])c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c([O-])nc(N)nc65)O[C@@H]4COP(=O)([O-])O)[C@@H](O)[C@H]3O)c2n1,Nc1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])[O-])[C@@H](O)[C@H]3[O-])c2n1,Nc1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c([O-])nc([NH3+])nc65)[C@H](O)[C@@H]4O)[C@H]3O)c2n1,Nc1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])O)[C@@H]([O-])[C@H]3[O-])c2n1,Nc1nc([O-])c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c([O-])nc(N)[nH+]c65)O[C@@H]4COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,[NH-]c1nc([O-])c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)nc([NH-])nc65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1,[NH-]c1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H]([O-])[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)(O)O)[C@@H]([O-])[C@H]3O)c2n1,Nc1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)[C@H](O)[C@@H]4O)[C@H]3[O-])c2n1,Nc1nc([O-])c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c([O-])nc(N)nc65)O[C@@H]4COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1,Nc1nc([O-])c2ncn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)[nH+]c65)[C@H](O)[C@@H]4O)[C@H]3O)c2n1,Nc1nc([O-])c2ncn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c([O-])nc([NH3+])nc65)[C@H](O)[C@@H]4O)[C@H]3O)c2n1,[NH-]c1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3[O-])c2n1,Nc1nc([O-])c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5c[nH+]c6c([O-])nc([NH3+])nc65)O[C@@H]4COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1,Nc1nc([O-])c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5c[nH+]c6c([O-])nc(N)nc65)O[C@@H]4COP(=O)([O-])O)[C@@H](O)[C@H]3O)c2n1,[NH-]c1nc([O-])c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c([O-])nc(N)nc65)[C@H](O)[C@@H]4O)[C@H]3O)c2n1,Nc1nc([O-])c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c([O-])nc([NH3+])nc65)O[C@@H]4COP(=O)([O-])O)[C@@H](O)[C@H]3O)c2n1,Nc1nc([O-])c2ncn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c([O-])nc([NH3+])[nH+]c65)[C@H](O)[C@@H]4O)[C@H]3O)c2n1,Nc1nc([O-])c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c([O-])nc([NH3+])nc65)O[C@@H]4COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1,[NH-]c1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H]([O-])[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3[O-])c2n1,Nc1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c([O-])nc(N)nc65)[C@H](O)[C@@H]4[O-])[C@H]3[O-])c2n1	mol30219	Nc1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
9.5	AttenGpKa training set	-4	-5	Nc1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H]([O-])[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])[O-])[C@@H](O)[C@H]3[O-])c2n1,[NH-]c1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)nc([NH-])nc65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3[O-])c2n1,Nc1nc([O-])c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c([O-])nc(N)nc65)O[C@@H]4COP(=O)(O)O)[C@@H]([O-])[C@H]3O)c2n1,[NH-]c1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H]([O-])[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)(O)O)[C@@H]([O-])[C@H]3[O-])c2n1,Nc1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c([O-])nc(N)nc65)O[C@@H]4COP(=O)([O-])O)[C@@H](O)[C@H]3[O-])c2n1,Nc1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)[C@H](O)[C@@H]4[O-])[C@H]3[O-])c2n1,Nc1nc([O-])c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5c[nH+]c6c([O-])nc(N)nc65)O[C@@H]4COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1,Nc1nc([O-])c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])O)[C@@H](O)[C@H]3[O-])c2n1,[NH-]c1nc([O-])c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])O)[C@@H](O)[C@H]3[O-])c2n1,Nc1nc([O-])c2ncn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)[C@H](O)[C@@H]4O)[C@H]3[O-])c2n1,[NH-]c1nc([O-])c2ncn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c([O-])nc(N)nc65)[C@H](O)[C@@H]4O)[C@H]3O)c2n1,Nc1nc([O-])c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H]([O-])[C@H](n5cnc6c([O-])nc(N)nc65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3[O-])c2n1,[NH-]c1nc([O-])c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])O)[C@@H](O)[C@H]3O)c2n1,Nc1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c([O-])nc(N)nc65)O[C@@H]4COP(=O)([O-])[O-])[C@@H](O)[C@H]3[O-])c2n1,[NH-]c1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H]([O-])[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1,[NH-]c1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H]([O-])[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])O)[C@@H](O)[C@H]3[O-])c2n1,[NH-]c1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)nc([NH-])nc65)O[C@@H]4COP(=O)(O)O)[C@@H]([O-])[C@H]3O)c2n1,[NH-]c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c([O-])nc(N)nc65)[C@H]([O-])[C@@H]4O)[C@H]3O)c2n1,[NH-]c1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c([O-])nc(N)nc65)O[C@@H]4COP(=O)([O-])O)[C@@H]([O-])[C@H]3O)c2n1,Nc1nc([O-])c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H]([O-])[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])O)[C@@H](O)[C@H]3[O-])c2n1,Nc1nc([O-])c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c([O-])nc(N)nc65)O[C@@H]4COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1,[NH-]c1nc([O-])c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3[O-])c2n1,[NH-]c1nc([O-])c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c([O-])nc(N)nc65)[C@H](O)[C@@H]4[O-])[C@H]3O)c2n1,Nc1nc([O-])c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])O)[C@@H]([O-])[C@H]3O)c2n1,[NH-]c1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H]([O-])[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])O)[C@@H]([O-])[C@H]3O)c2n1,Nc1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H]([O-])[C@H](n5cnc6c([O-])nc(N)nc65)O[C@@H]4COP(=O)([O-])O)[C@@H](O)[C@H]3[O-])c2n1,[NH-]c1nc([O-])c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H]([O-])[C@H](n5cnc6c([O-])nc(N)nc65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1,Nc1nc([O-])c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c([O-])nc(N)nc65)[C@H](O)[C@@H]4O)[C@H]3[O-])c2n1,[NH-]c1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c([O-])nc([NH-])nc65)O[C@@H]4COP(=O)(O)O)[C@@H]([O-])[C@H]3O)c2n1,[NH-]c1nc([O-])c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])O)[C@@H]([O-])[C@H]3O)c2n1,[NH-]c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)[C@H]([O-])[C@@H]4[O-])[C@H]3O)c2n1,Nc1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c([O-])nc(N)nc65)[C@H](O)[C@@H]4[O-])[C@H]3[O-])c2n1	[NH-]c1nc([O-])c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H]([O-])[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])O)[C@@H]([O-])[C@H]3O)c2n1,[NH-]c1nc([O-])c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc([NH-])nc65)[C@H](O)[C@@H]4[O-])[C@H]3[O-])c2n1,[NH-]c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)[C@H](O)[C@@H]4[O-])[C@H]3O)c2n1,[NH-]c1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])[O-])[C@@H]([O-])[C@H]3[O-])c2n1,[NH-]c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c([O-])nc(N)nc65)[C@H](O)[C@@H]4O)[C@H]3O)c2n1,[NH-]c1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c([O-])nc(N)nc65)O[C@@H]4COP(=O)([O-])O)[C@@H]([O-])[C@H]3[O-])c2n1,[NH-]c1nc([O-])c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)nc([NH-])nc65)O[C@@H]4COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1,[NH-]c1nc([O-])c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H]([O-])[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])O)[C@@H](O)[C@H]3[O-])c2n1,[NH-]c1nc([O-])c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H]([O-])[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3[O-])c2n1,[NH-]c1nc([O-])c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)[C@H](O)[C@@H]4[O-])[C@H]3[O-])c2n1,Nc1nc([O-])c2ncn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)[C@H](O)[C@@H]4O)[C@H]3[O-])c2n1,[NH-]c1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)nc([NH-])nc65)O[C@@H]4COP(=O)(O)O)[C@@H]([O-])[C@H]3[O-])c2n1,Nc1nc([O-])c2ncn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)[C@H](O)[C@@H]4[O-])[C@H]3[O-])c2n1,[NH-]c1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H]([O-])[C@H](n5cnc6c([O-])nc(N)nc65)O[C@@H]4COP(=O)(O)O)[C@@H]([O-])[C@H]3[O-])c2n1,[NH-]c1nc([O-])c2ncn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc([NH-])nc65)[C@H](O)[C@@H]4O)[C@H]3[O-])c2n1,Nc1nc([O-])c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c([O-])nc(N)nc65)O[C@@H]4COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1,[NH-]c1nc([O-])c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)nc([NH-])nc65)O[C@@H]4COP(=O)(O)O)[C@@H]([O-])[C@H]3O)c2n1,[NH-]c1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c([O-])nc([NH-])nc65)O[C@@H]4COP(=O)(O)O)[C@@H]([O-])[C@H]3O)c2n1,[NH-]c1nc([O-])c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c([O-])nc(N)nc65)O[C@@H]4COP(=O)([O-])O)[C@@H](O)[C@H]3O)c2n1,[NH-]c1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H]([O-])[C@H](n5cnc6c(O)nc([NH-])nc65)O[C@@H]4COP(=O)([O-])O)[C@@H](O)[C@H]3[O-])c2n1,[NH-]c1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c([O-])nc(N)nc65)O[C@@H]4COP(=O)([O-])O)[C@@H](O)[C@H]3[O-])c2n1,Nc1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])[O-])[C@@H]([O-])[C@H]3[O-])c2n1,[NH-]c1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c([O-])nc(N)nc65)O[C@@H]4COP(=O)(O)O)[C@@H]([O-])[C@H]3[O-])c2n1,[NH-]c1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])[O-])[C@@H](O)[C@H]3[O-])c2n1,[NH-]c1nc([O-])c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H]([O-])[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)(O)O)[C@@H]([O-])[C@H]3[O-])c2n1,Nc1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H]([O-])[C@H](n5cnc6c([O-])nc(N)nc65)O[C@@H]4COP(=O)([O-])O)[C@@H]([O-])[C@H]3[O-])c2n1,Nc1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c([O-])nc(N)nc65)O[C@@H]4COP(=O)([O-])[O-])[C@@H]([O-])[C@H]3O)c2n1,[NH-]c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)[C@H]([O-])[C@@H]4O)[C@H]3[O-])c2n1,[NH-]c1nc([O-])c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H]([O-])[C@H](n5cnc6c([O-])nc(N)nc65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3[O-])c2n1,[NH-]c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c([O-])nc(N)nc65)[C@H]([O-])[C@@H]4O)[C@H]3O)c2n1,[NH-]c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)[C@H](O)[C@@H]4[O-])[C@H]3[O-])c2n1,[NH-]c1nc([O-])c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1	mol30219	Nc1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
2.8	AttenGpKa training 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5.3	AttenGpKa training set	1	0	CC(=O)OC1=C2C(=O)c3c(OS(=O)(=O)c4ccccc4)cccc3[C@](C)(O)[C@H]2[C@H](OC(C)=O)[C@H]2[C@H](N(C)C)C(OC(C)=[OH+])=C(C#N)C(=O)[C@]12O,CC(=O)OC1=C(C#N)C(=O)[C@]2(O)C(OC(C)=O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@H]3[C@H](OC(C)=[OH+])[C@H]2[C@@H]1N(C)C,CC(=O)OC1=C(C#[NH+])C(=O)[C@]2(O)C(OC(C)=O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@H]3[C@H](OC(C)=O)[C@H]2[C@@H]1N(C)C,CC(=O)OC1=C(C#N)C(=O)[C@]2(O)C(OC(C)=O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@H]3[C@H](OC(C)=O)[C@H]2[C@@H]1[NH+](C)C,CC(=O)OC1=C(C#N)C(=[OH+])[C@]2(O)C(OC(C)=O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@H]3[C@H](OC(C)=O)[C@H]2[C@@H]1N(C)C,CC(=O)OC1=C(C#N)C(=O)[C@]2(O)C(OC(C)=O)=C3C(=[OH+])c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@H]3[C@H](OC(C)=O)[C@H]2[C@@H]1N(C)C,CC(=O)OC1=C(C#N)C(=O)[C@]2(O)C(OC(C)=O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)([OH2+])[C@H]3[C@H](OC(C)=O)[C@H]2[C@@H]1N(C)C,CC(=O)OC1=C(C#N)C(=O)[C@]2(O)C(OC(C)=[OH+])=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@H]3[C@H](OC(C)=O)[C@H]2[C@@H]1N(C)C,CC(=O)OC1=C(C#N)C(=O)[C@]2([OH2+])C(OC(C)=O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@H]3[C@H](OC(C)=O)[C@H]2[C@@H]1N(C)C	CC(=O)OC1=C(C#N)C(=O)[C@]2(O)C(OC(C)=O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@H]3[C@H](OC(C)=O)[C@H]2[C@@H]1N(C)C	mol30221	CC(=O)OC1=C(C#N)C(=O)C2(O)C(OC(C)=O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4C(C)(O)C3C(OC(C)=O)C2C1N(C)C
8.8	AttenGpKa training set	1	0	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	mol18246	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
9.6	AttenGpKa training set	-3	-4	CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])O)[C@H](O)C(=O)[N-]CCC(=O)[N-]CCS,CC(C)(CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@H](O)C(=O)NCCC(=O)NCC[S-],CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H]([O-])[C@@H]1OP(=O)(O)O)[C-](O)C(=O)NCCC(=O)[N-]CCS,CC(C)(CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@H](O)C(=O)NCCC(=O)[N-]CC[S-],CC(C)(CO[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@H]([O-])C(=O)NCCC(=O)NCC[S-],CC(C)(CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])O)[C-](O)C(=O)NCCC(=O)NCCS,CC(C)(CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)nc[nH+]c32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@H](O)C(=O)NCCC(=O)NCCS,CC(C)(CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([NH3+])nc[nH+]c32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@H](O)C(=O)NCCC(=O)NCC[S-],CC(C)(CO[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@H](O)C(=O)NCCC(=O)NCCS,CC(C)(CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([NH-])ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@H](O)C(=O)NCCC(=O)[N-]CCS,CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([NH-])ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C-](O)C(=O)NCCC(=O)NCC[S-],CC(C)(CO[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([NH-])ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@H](O)C(=O)NCCC(=O)NCC[S-],CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H]([O-])[C@@H]1OP(=O)([O-])[O-])[C@H](O)C(=O)NCCC(=O)NCCS,CC(C)(CO[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H]([O-])[C@@H]1OP(=O)([O-])O)[C@H](O)C(=O)NCCC(=O)NCCS,CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([NH-])ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@H]([O-])C(=O)[N-]CCC(=O)NCCS,CC(C)(CO[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@H](O)C(=O)[N-]CCC(=O)[N-]CCS,CC(C)(CO[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)nc[nH+]c32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@H](O)C(=O)NCCC(=O)NCC[S-],CC(C)(CO[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])O)[C-](O)C(=O)NCCC(=O)NCCS,CC(C)(CO[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([NH3+])ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@H](O)C(=O)NCCC(=O)NCC[S-],CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([NH-])ncnc32)[C@H]([O-])[C@@H]1OP(=O)(O)O)[C-](O)C(=O)NCCC(=O)NCCS,CC(C)(CO[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H]([O-])[C@@H]1OP(=O)(O)O)[C@H](O)C(=O)NCCC(=O)NCC[S-],CC(C)(CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H]([O-])[C@@H]1OP(=O)(O)O)[C@H](O)C(=O)NCCC(=O)NCCS,CC(C)(CO[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])O)[C@H](O)C(=O)[N-]CCC(=O)NCCS,CC(C)(CO[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C-](O)C(=O)NCCC(=O)[N-]CCS,CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C-](O)C(=O)[N-]CCC(=O)[N-]CCS,CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([NH-])ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])O)[C-](O)C(=O)NCCC(=O)NCCS,CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([NH-])ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])O)[C@H](O)C(=O)[N-]CCC(=O)NCCS,CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])O)[C-]([O-])C(=O)NCCC(=O)NCCS,CC(C)(CO[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H]([O-])[C@@H]1OP(=O)(O)O)[C@H]([O-])C(=O)NCCC(=O)NCCS,CC(C)(CO[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([NH-])ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@H](O)C(=O)NCCC(=O)[N-]CCS,CC(C)(CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([NH-])ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@H](O)C(=O)NCCC(=O)NCC[S-],CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@H](O)C(=O)NCCC(=O)[N-]CCS	CC(C)(CO[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H]([O-])[C@@H]1OP(=O)(O)O)[C-]([O-])C(=O)NCCC(=O)NCCS,CC(C)(CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H]([O-])[C@@H]1OP(=O)([O-])O)[C@H](O)C(=O)[N-]CCC(=O)NCCS,CC(C)(CO[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C-](O)C(=O)NCCC(=O)[N-]CC[S-],CC(C)(CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([NH-])ncnc32)[C@H]([O-])[C@@H]1OP(=O)(O)O)[C-](O)C(=O)NCCC(=O)NCCS,CC(C)(CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C-]([O-])C(=O)NCCC(=O)[N-]CCS,CC(C)(CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([NH-])ncnc32)[C@H]([O-])[C@@H]1OP(=O)(O)O)[C@H](O)C(=O)[N-]CCC(=O)NCCS,CC(C)(CO[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([NH-])ncnc32)[C@H]([O-])[C@@H]1OP(=O)(O)O)[C@H](O)C(=O)NCCC(=O)NCC[S-],CC(C)(CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@H](O)C(=O)NCCC(=O)[N-]CCS,CC(C)(CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H]([O-])[C@@H]1OP(=O)(O)O)[C@H]([O-])C(=O)NCCC(=O)NCC[S-],CC(C)(CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@H]([O-])C(=O)NCCC(=O)NCCS,CC(C)(CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H]([O-])[C@@H]1OP(=O)(O)O)[C@H](O)C(=O)NCCC(=O)NCC[S-],CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([NH-])ncnc32)[C@H]([O-])[C@@H]1OP(=O)(O)O)[C@H](O)C(=O)NCCC(=O)[N-]CC[S-],CC(C)(CO[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])O)[C@H](O)C(=O)[N-]CCC(=O)NCC[S-],CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([NH-])ncnc32)[C@H]([O-])[C@@H]1OP(=O)([O-])O)[C@H](O)C(=O)NCCC(=O)[N-]CCS,CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])O)[C@H]([O-])C(=O)[N-]CCC(=O)[N-]CCS,CC(C)(CO[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@H]([O-])C(=O)[N-]CCC(=O)[N-]CCS,CC(C)(CO[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([NH-])ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])O)[C@H](O)C(=O)NCCC(=O)NCC[S-],CC(C)(CO[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([NH-])ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C-](O)C(=O)NCCC(=O)[N-]CCS,CC(C)(CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C-](O)C(=O)[N-]CCC(=O)[N-]CCS,CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([NH-])ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])O)[C-]([O-])C(=O)NCCC(=O)NCCS,CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([NH-])ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@H]([O-])C(=O)NCCC(=O)NCCS,CC(C)(CO[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([NH-])ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@H](O)C(=O)NCCC(=O)[N-]CC[S-],CC(C)(CO[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])O)[C@H]([O-])C(=O)NCCC(=O)NCC[S-],CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([NH-])ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C-]([O-])C(=O)NCCC(=O)[N-]CCS,CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([NH-])ncnc32)[C@H]([O-])[C@@H]1OP(=O)(O)O)[C-](O)C(=O)[N-]CCC(=O)NCCS,CC(C)(CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H]([O-])[C@@H]1OP(=O)(O)O)[C@H](O)C(=O)[N-]CCC(=O)NCC[S-],CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([NH-])ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])O)[C-](O)C(=O)[N-]CCC(=O)NCCS,CC(C)(CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([NH-])ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@H]([O-])C(=O)NCCC(=O)NCCS,CC(C)(CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([NH-])ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C-](O)C(=O)NCCC(=O)[N-]CCS,CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C-]([O-])C(=O)NCCC(=O)NCCS,CC(C)(CO[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])O)[C@H]([O-])C(=O)NCCC(=O)[N-]CCS,CC(C)(CO[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H]([O-])[C@@H]1OP(=O)(O)O)[C@H]([O-])C(=O)NCCC(=O)NCC[S-]	mol30225	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)C(O)C(=O)NCCC(=O)NCCS
2.2	AttenGpKa training set	1	0	N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=[OH+],[NH3+][C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O	N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O,[NH3+][C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-],[NH3+][C@@H](Cc1cc(I)c(Oc2cc(I)c([O-])c(I)c2)c(I)c1)C(=O)O	mol30226	N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O
6.7	AttenGpKa training set	0	-1	N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O,[NH3+][C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-],[NH3+][C@@H](Cc1cc(I)c(Oc2cc(I)c([O-])c(I)c2)c(I)c1)C(=O)O	N[C@@H](Cc1cc(I)c(Oc2cc(I)c([O-])c(I)c2)c(I)c1)C(=O)O,[NH3+][C@@H](Cc1cc(I)c(Oc2cc(I)c([O-])c(I)c2)c(I)c1)C(=O)[O-],N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-]	mol30226	N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O
10.1	AttenGpKa training set	-1	-2	N[C@@H](Cc1cc(I)c(Oc2cc(I)c([O-])c(I)c2)c(I)c1)C(=O)O,[NH3+][C@@H](Cc1cc(I)c(Oc2cc(I)c([O-])c(I)c2)c(I)c1)C(=O)[O-],N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-]	N[C@@H](Cc1cc(I)c(Oc2cc(I)c([O-])c(I)c2)c(I)c1)C(=O)[O-]	mol30226	N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O
1.7	AttenGpKa training set	2	1	CO[C@H]1/C=C/O[C@@]2(C)Oc3cc(O)c4c(O)c(c(/C=N/[NH+]5CC[NH+](C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc(O)c4c([O-])c(c(/C=[NH+]/[NH+]5CC[NH+](C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc(O)c4c(O)c(c(/C=[NH+]/[NH+]5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc([O-])c4c(O)c(c(/C=[NH+]/[NH+]5CC[NH+](C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc(O)c4c(O)c(c(/C=[NH+]/N5CC[NH+](C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc(O)c4c(O)c(c(/C=[NH+]/[NH+]5CC[NH+](C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C	CO[C@H]1/C=C/O[C@@]2(C)Oc3cc([O-])c4c(O)c(c(/C=N/[NH+]5CC[NH+](C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc(O)c4c(O)c(c(/C=[NH+]/[NH+]5CCN(C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc([O-])c4c(O)c(c(/C=[NH+]/N5CC[NH+](C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc(O)c4c(O)c(c(/C=N/[NH+]5CC[NH+](C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc(O)c4c([O-])c(c(/C=N/[NH+]5CC[NH+](C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc([O-])c4c(O)c(c(/C=[NH+]/[NH+]5CC[NH+](C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc(O)c4c(O)c(c(/C=[NH+]/N5CC[NH+](C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc([O-])c4c([O-])c(c(/C=[NH+]/[NH+]5CC[NH+](C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc(O)c4c(O)c(c(/C=[NH+]/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc(O)c4c(O)c(c(/C=N/[NH+]5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc(O)c4c([O-])c(c(/C=[NH+]/[NH+]5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc(O)c4c(O)c(c(/C=N/N5CC[NH+](C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc(O)c4c([O-])c(c(/C=[NH+]/[NH+]5CC[NH+](C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc(O)c4c([O-])c(c(/C=[NH+]/N5CC[NH+](C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc([O-])c4c(O)c(c(/C=[NH+]/[NH+]5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C	mol30228	CO[C@H]1/C=C/O[C@@]2(C)Oc3cc(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
7.9	AttenGpKa training set	-1	-2	CO[C@H]1/C=C/O[C@@]2(C)Oc3cc(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc([O-])c4c([O-])c(c(/C=N/N5CC[NH+](C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc(O)c4c([O-])c(c(/C=[NH+]/N5CCN(C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc(O)c4c([O-])c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc([O-])c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc(O)c4c([O-])c(c(/C=N/N5CC[NH+](C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc([O-])c4c([O-])c(c(/C=N/[NH+]5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc(O)c4c([O-])c(c(/C=N/[NH+]5CCN(C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc([O-])c4c(O)c(c(/C=N/N5CC[NH+](C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc([O-])c4c([O-])c(c(/C=[NH+]/[NH+]5CCN(C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc([O-])c4c([O-])c(c(/C=[NH+]/N5CC[NH+](C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc([O-])c4c(O)c(c(/C=N/[NH+]5CCN(C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc([O-])c4c([O-])c(c(/C=[NH+]/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc([O-])c4c([O-])c(c(/C=N/[NH+]5CC[NH+](C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc([O-])c4c(O)c(c(/C=[NH+]/N5CCN(C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C	CO[C@H]1/C=C/O[C@@]2(C)Oc3cc([O-])c4c([O-])c(c(/C=N/[NH+]5CCN(C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc([O-])c4c([O-])c(c(/C=[NH+]/N5CCN(C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc(O)c4c([O-])c(c(/C=N/N5CCN(C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc([O-])c4c([O-])c(c(/C=N/N5CC[NH+](C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc([O-])c4c([O-])c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc([O-])c4c(O)c(c(/C=N/N5CCN(C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C	mol30228	CO[C@H]1/C=C/O[C@@]2(C)Oc3cc(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
5.4	AttenGpKa training set	3	2	CC[C@]1(O)C[C@H]2C[NH+](CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)[NH+](C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CC[NH+]6CC[C@]43[C@@H]65)C2)C1	CC[C@]1(O)C[C@H]2C[NH+](CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)[NH+](C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1,CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)[NH+](C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CC[NH+]6CC[C@]43[C@@H]65)C2)C1,CC[C@]1(O)C[C@H]2C[NH+](CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CC[NH+]6CC[C@]43[C@@H]65)C2)C1	mol30229	CC[C@]1(O)C[C@H]2C[N@](CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43C65)C2)C1
7.4	AttenGpKa training set	1	0	CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CC[NH+]6CC[C@]43[C@@H]65)C2)C1,CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)[NH+](C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1,CC[C@]1(O)C[C@H]2C[NH+](CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1	CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1	mol30229	CC[C@]1(O)C[C@H]2C[N@](CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43C65)C2)C1
6.6	AttenGpKa training set	1	0	CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H]([NH+](C)C)[C@H]3OC(C)=O)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O	CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3OC(C)=O)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O	mol30230	CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3OC(C)=O)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O
5.0	AttenGpKa training set	2	1	CC[C@]1(O)C[C@H]2C[NH+](CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CC[NH+]6CC[C@]43[C@@H]65)C2)C1	CC[C@]1(O)C[C@H]2C[NH+](CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1,CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CC[NH+]6CC[C@]43[C@@H]65)C2)C1	mol30231	CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
7.4	AttenGpKa training set	1	0	CC[C@]1(O)C[C@H]2C[NH+](CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1,CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CC[NH+]6CC[C@]43[C@@H]65)C2)C1	CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1	mol30231	CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
5.5	AttenGpKa training set	1	0	C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H]([NH3+])[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O	C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O,C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H]([NH3+])[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)[O-]	mol30232	C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O
10.0	AttenGpKa training set	0	-1	C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O,C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H]([NH3+])[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)[O-]	C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)[O-]	mol30232	C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O
3.5	AttenGpKa training set	0	-1	O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I	O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)[O-])c1I,O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)[N-]c1c(I)cc(I)c(C(=O)O)c1I	mol30235	O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I
12.5	AttenGpKa training set	-5	-6	Cc1cc(S(=O)(=O)[O-])cc(C)c1OC1=C[C@@H]2c3cc4[n-]c(cc5nc(cc6[n-]c(cc(n3)[C@H]2C=C1)c1cc(Oc2c(C)cc(S(=O)(=O)[O-])cc2C)ccc61)-c1cc(Oc2c(C)cc(S(=O)(=O)O)cc2C)ccc1-5)c1cc(Oc2c(C)cc(S(=O)(=O)[O-])cc2C)ccc41,Cc1cc(S(=O)(=O)[O-])cc(C)c1OC1=C[C@@H]2c3cc4[n-]c(cc5nc(cc6[n-]c(cc(n3)[C@H]2C=C1)c1cc(Oc2c(C)cc(S(=O)(=O)[O-])cc2C)ccc61)-c1cc(Oc2c(C)cc(S(=O)(=O)[O-])cc2C)ccc1-5)c1cc(Oc2c(C)cc(S(=O)(=O)O)cc2C)ccc41,Cc1cc(S(=O)(=O)[O-])cc(C)c1OC1=C[C@@H]2c3cc4[n-]c(cc5nc(cc6[nH]c(cc(n3)[C@H]2C=C1)c1cc(Oc2c(C)cc(S(=O)(=O)[O-])cc2C)ccc61)-c1cc(Oc2c(C)cc(S(=O)(=O)[O-])cc2C)ccc1-5)c1cc(Oc2c(C)cc(S(=O)(=O)[O-])cc2C)ccc41,Cc1cc(S(=O)(=O)[O-])cc(C)c1OC1=C[C@@H]2c3cc4[n-]c(cc5nc(cc6[n-]c(cc(n3)[C@H]2C=C1)c1cc(Oc2c(C)cc(S(=O)(=O)O)cc2C)ccc61)-c1cc(Oc2c(C)cc(S(=O)(=O)[O-])cc2C)ccc1-5)c1cc(Oc2c(C)cc(S(=O)(=O)[O-])cc2C)ccc41,Cc1cc(S(=O)(=O)[O-])cc(C)c1OC1=C[C@@H]2c3cc4[nH]c(cc5nc(cc6[n-]c(cc(n3)[C@H]2C=C1)c1cc(Oc2c(C)cc(S(=O)(=O)[O-])cc2C)ccc61)-c1cc(Oc2c(C)cc(S(=O)(=O)[O-])cc2C)ccc1-5)c1cc(Oc2c(C)cc(S(=O)(=O)[O-])cc2C)ccc41,Cc1cc(S(=O)(=O)O)cc(C)c1OC1=C[C@@H]2c3cc4[n-]c(cc5nc(cc6[n-]c(cc(n3)[C@H]2C=C1)c1cc(Oc2c(C)cc(S(=O)(=O)[O-])cc2C)ccc61)-c1cc(Oc2c(C)cc(S(=O)(=O)[O-])cc2C)ccc1-5)c1cc(Oc2c(C)cc(S(=O)(=O)[O-])cc2C)ccc41	Cc1cc(S(=O)(=O)[O-])cc(C)c1OC1=C[C@@H]2c3cc4[n-]c(cc5nc(cc6[n-]c(cc(n3)[C@H]2C=C1)c1cc(Oc2c(C)cc(S(=O)(=O)[O-])cc2C)ccc61)-c1cc(Oc2c(C)cc(S(=O)(=O)[O-])cc2C)ccc1-5)c1cc(Oc2c(C)cc(S(=O)(=O)[O-])cc2C)ccc41	mol30237	Cc1cc(S(=O)(=O)O)cc(C)c1OC1=CC2c3cc4[nH]c(cc5nc(cc6[nH]c(cc(n3)C2C=C1)c1cc(Oc2c(C)cc(S(=O)(=O)O)cc2C)ccc61)-c1cc(Oc2c(C)cc(S(=O)(=O)O)cc2C)ccc1-5)c1cc(Oc2c(C)cc(S(=O)(=O)O)cc2C)ccc41
10.95	AttenGpKa training set	1	0	CC1=[NH+]CCN1	CC1=NCCN1	mol3933	CC1=NCCN1
5.5	AttenGpKa training set	1	0	CC1=[NH+]CCO1	CC1=NCCO1	mol3957	CC1=NCCO1
8.75	AttenGpKa training set	1	0	NC1=[NH+]CCS1	NC1=NCCS1	mol30239	NC1=NCCS1
4.53	AttenGpKa training set	1	0	[NH3+][C@@H]1CONC1=O	N[C@@H]1CONC1=O	mol8507	N[C@@H]1CONC1=O
7.31	AttenGpKa training set	0	-1	N[C@@H]1CONC1=O	N[C@@H]1CO[N-]C1=O	mol8507	N[C@@H]1CONC1=O
7.4	AttenGpKa training set	1	0	C[N+]1=CCC(C)(C)C=C1	""	mol30241	C[N+]1=CCC(C)(C)C=C1
10.45	AttenGpKa training set	1	0	C[N+]1=CCC(C)(C)CC1	""	mol30242	C[N+]1=CCC(C)(C)CC1
11.48	AttenGpKa training set	1	0	C[C@H]1CC[NH+]2CCC[C@@H]12	C[C@H]1CCN2CCC[C@@H]12	mol5189	C[C@H]1CCN2CCC[C@@H]12
6.196666667	AttenGpKa training set	0	-1	CC1(C)OC(=O)NC1=O	CC1(C)OC(=O)[N-]C1=O	mol9395	CC1(C)OC(=O)NC1=O
8.58	AttenGpKa training set	1	0	COC[C@@H]1C[NH+]=C(N)O1	COC[C@@H]1CN=C(N)O1	mol30243	COCC1CN=C(N)O1
9.01	AttenGpKa training set	0	-1	O=c1[nH]c2ccccc2o1	O=c1[n-]c2ccccc2o1	mol10054	O=c1[nH]c2ccccc2o1
9.42	AttenGpKa training set	1	0	CC1=CC[NH+]2CC[C@@H](C)[C@H]12	CC1=CCN2CC[C@@H](C)[C@H]12	mol30244	CC1=CCN2CC[C@@H](C)C12
9.55	AttenGpKa training set	1	0	CC1=CC[NH+]2CC[C@@H](O)[C@@H]12	CC1=CCN2CC[C@@H](O)[C@@H]12	mol13189	CC1=CCN2CC[C@@H](O)[C@@H]12
10.91	AttenGpKa training set	1	0	C[C@H]1CC[NH+]2CC[C@@H](O)[C@@H]12,C[C@H]1CCN2CC[C@@H]([OH2+])[C@@H]12	C[C@H]1CCN2CC[C@@H](O)[C@@H]12	mol30245	CC1CCN2CC[C@@H](O)[C@@H]12
10.88	AttenGpKa training set	1	0	OC[C@H]1CC[NH+]2CCC[C@H]12,[OH2+]C[C@H]1CCN2CCC[C@H]12	OC[C@H]1CCN2CCC[C@H]12	mol30246	OCC1CCN2CCCC12
7.9	AttenGpKa training set	1	0	C[N+]1=CCCc2ccccc21	""	mol30248	C[N+]1=CCCc2ccccc21
-2.35	AttenGpKa training set	1	0	c1ccc(C2=[NH+]OCC2)cc1	c1ccc(C2=NOCC2)cc1	mol30249	c1ccc(C2=NOCC2)cc1
4.4	AttenGpKa training set	1	0	c1ccc(C2=[NH+]CCO2)cc1	c1ccc(C2=NCCO2)cc1	mol30250	c1ccc(C2=NCCO2)cc1
8.98	AttenGpKa training set	1	0	c1ccc(C2=[NH+]CCN2)nc1,c1ccc(C2=NCCN2)[nH+]c1	c1ccc(C2=NCCN2)nc1	mol3934	c1ccc(C2=NCCN2)nc1
7.2	AttenGpKa training set	1	0	OC[C@H]1N[C@H](C[OH2+])C[C@@H]1O,OC[C@@H]1C[C@H](O)[C@@H](CO)[NH2+]1,OC[C@@H]1C[C@H](O)[C@@H](C[OH2+])N1,OC[C@@H]1C[C@H]([OH2+])[C@@H](CO)N1	OC[C@@H]1C[C@H](O)[C@@H](CO)N1	mol30251	OC[C@@H]1C[C@H](O)[C@@H](CO)N1
8.92	AttenGpKa training set	0	-1	Cc1ccc2oc(=O)[nH]c2c1	Cc1ccc2oc(=O)[n-]c2c1	mol30252	Cc1ccc2c(c1)NC(=O)O2
2.1	AttenGpKa training set	1	0	Cn1c(=[OH+])oc2ccccc21	Cn1c(=O)oc2ccccc21	mol30253	CN1C(=O)Oc2ccccc21
8.94	AttenGpKa training set	1	0	OCC1=CC[NH+]2CC[C@@H](O)[C@@H]12	OCC1=CCN2CC[C@@H](O)[C@@H]12	mol5221	OCC1=CCN2CC[C@@H](O)[C@@H]12
10.22	AttenGpKa training set	1	0	O[C@@H]1CCN2CC[C@H](C[OH2+])[C@H]12,OC[C@H]1CC[NH+]2CC[C@@H](O)[C@@H]12,OC[C@H]1CCN2CC[C@@H]([OH2+])[C@@H]12	OC[C@H]1CCN2CC[C@@H](O)[C@@H]12	mol30254	OC[C@H]1CCN2CC[C@@H](O)[C@@H]12
8.68	AttenGpKa training set	1	0	CC(C)OC[C@H]1C[NH+]=C(N)O1	CC(C)OC[C@H]1CN=C(N)O1	mol30255	CC(C)OCC1CN=C(N)O1
4.27	AttenGpKa training set	0	-1	O=c1cc(-c2ccccc2)[nH]o1	O=c1cc(-c2ccccc2)[n-]o1	mol10948	O=c1cc(-c2ccccc2)[nH]o1
6.3	AttenGpKa training set	1	0	O[C@H]1[C@H](O)[C@@H](C[OH2+])NC[C@@H]1O,OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1[OH2+],OC[C@H]1[NH2+]C[C@H](O)[C@@H](O)[C@@H]1O,OC[C@H]1NC[C@H]([OH2+])[C@@H](O)[C@@H]1O,OC[C@H]1NC[C@H](O)[C@@H]([OH2+])[C@@H]1O	OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O	mol30256	OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O
5.75	AttenGpKa training set	1	0	OC[C@H]1NC[C@H](O)[C@@H](F)[C@@H]1[OH2+],O[C@H]1[C@H](F)[C@@H](O)CN[C@@H]1C[OH2+],OC[C@H]1[NH2+]C[C@H](O)[C@@H](F)[C@@H]1O,OC[C@H]1NC[C@H]([OH2+])[C@@H](F)[C@@H]1O	OC[C@H]1NC[C@H](O)[C@@H](F)[C@@H]1O	mol30257	OC[C@H]1NC[C@H](O)[C@@H](F)[C@@H]1O
5.85	AttenGpKa training set	1	0	OC[C@H]1NC[C@H](F)[C@@H]([OH2+])[C@@H]1O,OC[C@H]1NC[C@H](F)[C@@H](O)[C@@H]1[OH2+],OC[C@H]1[NH2+]C[C@H](F)[C@@H](O)[C@@H]1O,O[C@H]1[C@H](O)[C@@H](C[OH2+])NC[C@@H]1F	OC[C@H]1NC[C@H](F)[C@@H](O)[C@@H]1O	mol30258	OC[C@H]1NC[C@H](F)[C@@H](O)[C@@H]1O
8.67	AttenGpKa training set	1	0	CC(C)(C)OC[C@@H]1C[NH+]=C(N)O1	CC(C)(C)OC[C@@H]1CN=C(N)O1	mol30261	CC(C)(C)OCC1CN=C(N)O1
7.86	AttenGpKa training set	0	-1	CC(=O)c1ccc2[nH]c(=O)oc2c1	CC(=O)c1ccc2[n-]c(=O)oc2c1,[CH2-]C(=O)c1ccc2[nH]c(=O)oc2c1	mol30262	CC(=O)c1ccc2c(c1)OC(=O)N2
2.1	AttenGpKa training set	1	0	Cn1c(=[OH+])oc2cc(C=O)ccc21,Cn1c(=O)oc2cc(C=[OH+])ccc21	Cn1c(=O)oc2cc(C=O)ccc21	mol30263	CN1C(=O)Oc2cc(C=O)ccc21
1.83	AttenGpKa training set	1	0	Cn1c(=[OH+])oc2ccc(Cl)cc21	Cn1c(=O)oc2ccc(Cl)cc21	mol30265	CN1C(=O)Oc2ccc(Cl)cc21
2.9	AttenGpKa training set	1	0	NC(=[OH+])[C@H]1COC(c2ccccc2)=N1,NC(=O)[C@H]1COC(c2ccccc2)=[NH+]1	NC(=O)[C@H]1COC(c2ccccc2)=N1	mol30267	NC(=O)C1COC(c2ccccc2)=N1
8.55	AttenGpKa training set	1	0	NC1=[NH+]C[C@H](COCc2ccco2)O1	NC1=NC[C@H](COCc2ccco2)O1	mol30268	NC1=NCC(COCc2ccco2)O1
8.59	AttenGpKa training set	1	0	NC1=[NH+]C[C@@H](COC2CCCCC2)O1	NC1=NC[C@@H](COC2CCCCC2)O1	mol30271	NC1=NCC(COC2CCCCC2)O1
-1.85	AttenGpKa training set	1	0	c1ccc(C2=[NH+]O[C@H]3CCCC[C@H]23)cc1	c1ccc(C2=NO[C@H]3CCCC[C@H]23)cc1	mol30273	c1ccc(C2=NOC3CCCCC23)cc1
-2.14	AttenGpKa training set	1	0	CCCC[C@@H]1CC(c2ccccc2)=[NH+]O1	CCCC[C@@H]1CC(c2ccccc2)=NO1	mol30274	CCCCC1CC(c2ccccc2)=NO1
8.6	AttenGpKa training set	1	0	NC1=[NH+]C[C@@H](COCc2ccccc2)O1	NC1=NC[C@@H](COCc2ccccc2)O1	mol30275	NC1=NCC(COCc2ccccc2)O1
3.78	AttenGpKa training set	0	-1	CC(=O)[C@H]1C(=O)N(c2ccccc2)N=C1C	[CH2-]C(=O)[C@H]1C(=O)N(c2ccccc2)N=C1C,CC(=O)[c-]1c(C)nn(-c2ccccc2)c1=O	mol30278	CC(=O)C1C(=O)N(c2ccccc2)N=C1C
8.6	AttenGpKa training set	1	0	Cc1ccccc1COC[C@H]1C[NH+]=C(N)O1	Cc1ccccc1COC[C@H]1CN=C(N)O1	mol30279	Cc1ccccc1COCC1CN=C(N)O1
-2.62	AttenGpKa training set	1	0	c1ccc(C2=[NH+]O[C@@H](c3ccccc3)C2)cc1	c1ccc(C2=NO[C@@H](c3ccccc3)C2)cc1	mol6727	c1ccc(C2=NOC(c3ccccc3)C2)cc1
3.85	AttenGpKa training set	0	-1	O=C(O)C1c2ccccc2Oc2ccccc21	O=C([O-])C1c2ccccc2Oc2ccccc21	mol15277	O=C(O)C1c2ccccc2Oc2ccccc21
8.62	AttenGpKa training set	1	0	NC1=[NH+]C[C@@H](COCCOc2ccccc2)O1	NC1=NC[C@@H](COCCOc2ccccc2)O1	mol30285	NC1=NCC(COCCOc2ccccc2)O1
7.7	AttenGpKa training set	0	-1	O=C(c1ccccc1)c1ccc2[nH]c(=O)oc2c1	O=C(c1ccccc1)c1ccc2[n-]c(=O)oc2c1	mol30286	O=C1Nc2ccc(C(=O)c3ccccc3)cc2O1
4.66	AttenGpKa training set	0	-1	CCOC(=O)[C@H]1C(=O)N(c2ccccc2)N=C1C	CCOC(=O)[c-]1c(C)nn(-c2ccccc2)c1=O	mol30290	CCOC(=O)C1C(=O)N(c2ccccc2)N=C1C
7.7	AttenGpKa training set	0	-1	O=C(c1ccc(F)cc1)c1ccc2[nH]c(=O)oc2c1	O=C(c1ccc(F)cc1)c1ccc2[n-]c(=O)oc2c1	mol30294	O=C1Nc2ccc(C(=O)c3ccc(F)cc3)cc2O1
7.4	AttenGpKa training set	0	-1	O=C(c1ccc2[nH]c(=O)oc2c1)c1ccccc1F	O=C(c1ccc2[n-]c(=O)oc2c1)c1ccccc1F	mol30295	O=C1Nc2ccc(C(=O)c3ccccc3F)cc2O1
7.65	AttenGpKa training set	0	-1	O=C(c1cccc(F)c1)c1ccc2[nH]c(=O)oc2c1	O=C(c1cccc(F)c1)c1ccc2[n-]c(=O)oc2c1	mol30296	O=C1Nc2ccc(C(=O)c3cccc(F)c3)cc2O1
4.27	AttenGpKa training set	0	-1	O=C1O[C@@H](O)[C@H](Br)[C@H]1Br	O=C1O[C@@H]([O-])[C@H](Br)[C@H]1Br	mol30297	O=C1OC(O)C(Br)C1Br
-2.27	AttenGpKa training set	1	0	CCCCCCCC[C@@H]1CC(c2ccccc2)=[NH+]O1	CCCCCCCC[C@@H]1CC(c2ccccc2)=NO1	mol30300	CCCCCCCCC1CC(c2ccccc2)=NO1
4.15	AttenGpKa training set	0	-1	CCCC(=O)[C@@H]1C(=O)N(c2ccccc2)N=C1C	CCCC(=O)[c-]1c(C)nn(-c2ccccc2)c1=O,CC[CH-]C(=O)[C@@H]1C(=O)N(c2ccccc2)N=C1C	mol30301	CCCC(=O)C1C(=O)N(c2ccccc2)N=C1C
1.23	AttenGpKa training set	0	-1	O=C1ON=C(c2ccccc2)[C@@H]1C(=O)c1ccccc1	O=C(c1ccccc1)[c-]1c(-c2ccccc2)noc1=O	mol30302	O=C1ON=C(c2ccccc2)C1C(=O)c1ccccc1
2.56	AttenGpKa training set	0	-1	CC1=NN(c2ccccc2)C(=O)[C@@H]1C(=O)C(F)(F)F	Cc1nn(-c2ccccc2)c(=O)[c-]1C(=O)C(F)(F)F	mol30304	CC1=NN(c2ccccc2)C(=O)C1C(=O)C(F)(F)F
6.016666667	AttenGpKa training set	1	0	C[NH+]1CCN=C(c2ccccc2)c2cc(Cl)ccc21,CN1CC[NH+]=C(c2ccccc2)c2cc(Cl)ccc21	CN1CCN=C(c2ccccc2)c2cc(Cl)ccc21	mol30305	CN1CCN=C(c2ccccc2)c2cc(Cl)ccc21
7.35	AttenGpKa training set	0	-1	O=C(c1ccc2[nH]c(=O)oc2c1)c1ccccc1Cl	O=C(c1ccc2[n-]c(=O)oc2c1)c1ccccc1Cl	mol30306	O=C1Nc2ccc(C(=O)c3ccccc3Cl)cc2O1
7.35	AttenGpKa training set	0	-1	O=C(c1ccc2[nH]c(=O)oc2c1)c1c(F)cccc1F	O=C(c1ccc2[n-]c(=O)oc2c1)c1c(F)cccc1F	mol30309	O=C1Nc2ccc(C(=O)c3c(F)cccc3F)cc2O1
7.45	AttenGpKa training set	0	-1	O=C(c1ccc2[nH]c(=O)oc2c1)c1cc(F)ccc1F	O=C(c1ccc2[n-]c(=O)oc2c1)c1cc(F)ccc1F	mol30310	O=C1Nc2ccc(C(=O)c3cc(F)ccc3F)cc2O1
7.61	AttenGpKa training set	0	-1	O=C(c1ccc(F)c(F)c1)c1ccc2[nH]c(=O)oc2c1	O=C(c1ccc(F)c(F)c1)c1ccc2[n-]c(=O)oc2c1	mol30311	O=C1Nc2ccc(C(=O)c3ccc(F)c(F)c3)cc2O1
-0.28	AttenGpKa training set	1	0	CC1=[NH+]N(c2ccccc2)C(=O)[C@@H]1C(=O)c1ccccc1	CC1=NN(c2ccccc2)C(=O)[C@@H]1C(=O)c1ccccc1	mol12169	CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccccc1
4.09	AttenGpKa training set	0	-1	CC1=NN(c2ccccc2)C(=O)[C@@H]1C(=O)c1ccccc1	Cc1nn(-c2ccccc2)c(=O)[c-]1C(=O)c1ccccc1	mol12169	CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccccc1
1.48	AttenGpKa training set	0	-1	Cc1ccc(C(=O)[C@H]2C(=O)ON=C2c2ccccc2)cc1	Cc1ccc(C(=O)[c-]2c(-c3ccccc3)noc2=O)cc1	mol30312	Cc1ccc(C(=O)C2C(=O)ON=C2c2ccccc2)cc1
8.71	AttenGpKa training set	1	0	CC(=O)Oc1cc(C(C)C)c(OCC[NH+](C)C)cc1C	CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C	mol20922	CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C
0.65	AttenGpKa training set	0	-1	O=C1ON=C(c2ccccc2)[C@H]1C(=O)c1ccc(F)cc1	O=C(c1ccc(F)cc1)[c-]1c(-c2ccccc2)noc1=O	mol30313	O=C1ON=C(c2ccccc2)C1C(=O)c1ccc(F)cc1
4.52	AttenGpKa training set	1	0	C[C@@H]1N[C@@H](C(F)(F)C(F)(F)C(F)(F)F)[C@H]([OH2+])[C@@H]1O,C[C@@H]1[NH2+][C@@H](C(F)(F)C(F)(F)C(F)(F)F)[C@H](O)[C@@H]1O,C[C@@H]1N[C@@H](C(F)(F)C(F)(F)C(F)(F)F)[C@H](O)[C@@H]1[OH2+]	C[C@@H]1N[C@@H](C(F)(F)C(F)(F)C(F)(F)F)[C@H](O)[C@@H]1O	mol30316	C[C@@H]1N[C@@H](C(F)(F)C(F)(F)C(F)(F)F)[C@H](O)[C@@H]1O
13.3	AttenGpKa training set	0	-1	CN1c2ccccc2-c2ccccc2[C@@]1(O)c1ccccc1,C[NH+]1c2ccccc2-c2ccccc2[C@@]1([O-])c1ccccc1	CN1c2ccccc2-c2ccccc2[C@@]1([O-])c1ccccc1	mol30317	CN1c2ccccc2-c2ccccc2C1(O)c1ccccc1
5.1	AttenGpKa training set	0	-1	CCCCCC(=O)[C@H]1C(=O)N(c2ccccc2)N=C1C	CCCCCC(=O)[c-]1c(C)nn(-c2ccccc2)c1=O,CCCC[CH-]C(=O)[C@H]1C(=O)N(c2ccccc2)N=C1C	mol30318	CCCCCC(=O)C1C(=O)N(c2ccccc2)N=C1C
7.15	AttenGpKa training set	0	-1	O=C(c1ccccc1F)c1cc2oc(=O)[nH]c2cc1Cl	O=C(c1ccccc1F)c1cc2oc(=O)[n-]c2cc1Cl	mol30319	O=C1Nc2cc(Cl)c(C(=O)c3ccccc3F)cc2O1
4.855	AttenGpKa training set	1	0	CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+](O)C1,CNC1=[NH+]c2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1	C[N-]C1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+](O)C1,CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1	mol30321	CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+](O)C1
-2.9	AttenGpKa training set	1	0	c1ccc(C2=[NH+]OC(c3ccccc3)(c3ccccc3)C2)cc1	c1ccc(C2=NOC(c3ccccc3)(c3ccccc3)C2)cc1	mol30322	c1ccc(C2=NOC(c3ccccc3)(c3ccccc3)C2)cc1
8.3	AttenGpKa training set	0	-1	O=C(c1ccc(Cl)c(Cl)c1)c1ccc2[nH]c(=O)oc2c1	O=C(c1ccc(Cl)c(Cl)c1)c1ccc2[n-]c(=O)oc2c1	mol30323	O=C1Nc2ccc(C(=O)c3ccc(Cl)c(Cl)c3)cc2O1
4.2	AttenGpKa training set	0	-1	COc1ccc(C(=O)[C@H]2C(=O)N(c3ccccc3)N=C2C)cc1	COc1ccc(C(=O)[c-]2c(C)nn(-c3ccccc3)c2=O)cc1	mol30325	COc1ccc(C(=O)C2C(=O)N(c3ccccc3)N=C2C)cc1
3.74	AttenGpKa training set	0	-1	CC1=NN(c2ccccc2)C(=O)[C@@H]1C(=O)c1ccc(Cl)cc1	Cc1nn(-c2ccccc2)c(=O)[c-]1C(=O)c1ccc(Cl)cc1	mol30326	CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccc(Cl)cc1
3.85	AttenGpKa training set	0	-1	CC1=NN(c2ccccc2)C(=O)[C@H]1C(=O)c1ccccc1Cl	Cc1nn(-c2ccccc2)c(=O)[c-]1C(=O)c1ccccc1Cl	mol30327	CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccccc1Cl
5.09	AttenGpKa training set	0	-1	CCCCCCCC(=O)[C@H]1C(=O)N(c2ccccc2)N=C1C	CCCCCC[CH-]C(=O)[C@H]1C(=O)N(c2ccccc2)N=C1C,CCCCCCCC(=O)[c-]1c(C)nn(-c2ccccc2)c1=O	mol30328	CCCCCCCC(=O)C1C(=O)N(c2ccccc2)N=C1C
9.285	AttenGpKa training set	1	0	CN(C)CCC[NH+]1c2ccccc2Sc2ccc(Cl)cc21,C[NH+](C)CCCN1c2ccccc2Sc2ccc(Cl)cc21	CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21	mol90	CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
4.48	AttenGpKa training set	0	-1	CC1=NN(c2ccccc2)C(=O)[C@H]1C(=O)c1ccc([N+](=O)[O-])cc1	Cc1nn(-c2ccccc2)c(=O)[c-]1C(=O)c1ccc([N+](=O)[O-])cc1	mol30332	CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccc([N+](=O)[O-])cc1
3.62	AttenGpKa training set	0	-1	CC1=NN(c2ccccc2)C(=O)[C@H]1C(=O)c1cccc([N+](=O)[O-])c1	Cc1nn(-c2ccccc2)c(=O)[c-]1C(=O)c1cccc([N+](=O)[O-])c1	mol30333	CC1=NN(c2ccccc2)C(=O)C1C(=O)c1cccc([N+](=O)[O-])c1
9.15	AttenGpKa training set	1	0	COc1ccc2c(c1)N(C[C@H](C)C[NH+](C)C)c1ccccc1S2,COc1ccc2c(c1)[NH+](C[C@H](C)CN(C)C)c1ccccc1S2	COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2	mol154	COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2
3.49	AttenGpKa training set	0	-1	CC1=NN(c2ccccc2)C(=O)[C@@H]1C(=O)c1ccc(Cl)cc1Cl	Cc1nn(-c2ccccc2)c(=O)[c-]1C(=O)c1ccc(Cl)cc1Cl	mol30335	CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccc(Cl)cc1Cl
2.325	AttenGpKa training set	0	-1	CC1=NN(c2ccccc2)C(=O)[C@H]1C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	Cc1nn(-c2ccccc2)c(=O)[c-]1C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol30339	CC1=NN(c2ccccc2)C(=O)C1C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
4.3	AttenGpKa training set	0	-1	CC1=NN(c2ccccc2)C(=O)[C@H]1C(=O)c1ccc(/N=N/c2ccccc2)cc1	Cc1nn(-c2ccccc2)c(=O)[c-]1C(=O)c1ccc(/N=N/c2ccccc2)cc1	mol30340	CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccc(/N=N/c2ccccc2)cc1
3.61	AttenGpKa training set	2	1	COc1cc(N[C@@H](C)CCCN2C(=O)C[NH2+]C23CCCC3)c2[nH+]cccc2c1,COc1cc(N[C@@H](C)CCCN2C(=[OH+])C[NH2+]C23CCCC3)c2ncccc2c1,COc1cc([NH2+][C@@H](C)CCCN2C(=[OH+])CNC23CCCC3)c2ncccc2c1,COc1cc([NH2+][C@@H](C)CCCN2C(=O)C[NH2+]C23CCCC3)c2ncccc2c1,COc1cc([NH2+][C@@H](C)CCCN2C(=O)CNC23CCCC3)c2[nH+]cccc2c1,COc1cc(N[C@@H](C)CCCN2C(=[OH+])CNC23CCCC3)c2[nH+]cccc2c1	COc1cc(N[C@@H](C)CCCN2C(=O)CNC23CCCC3)c2[nH+]cccc2c1,COc1cc(N[C@@H](C)CCCN2C(=O)C[NH2+]C23CCCC3)c2ncccc2c1,COc1cc(N[C@@H](C)CCCN2C(=[OH+])CNC23CCCC3)c2ncccc2c1,COc1cc([NH2+][C@@H](C)CCCN2C(=O)CNC23CCCC3)c2ncccc2c1	mol30341	COc1cc(NC(C)CCCN2C(=O)CNC23CCCC3)c2ncccc2c1
3.7	AttenGpKa training set	2	1	COc1cc([NH2+][C@H](C)CCCN2C(=O)[C@H](C(C)C)[NH2+]C2(C)C)c2ncccc2c1,COc1cc(N[C@H](C)CCCN2C(=[OH+])[C@H](C(C)C)NC2(C)C)c2[nH+]cccc2c1,COc1cc([NH2+][C@H](C)CCCN2C(=O)[C@H](C(C)C)NC2(C)C)c2[nH+]cccc2c1,COc1cc([NH2+][C@H](C)CCCN2C(=[OH+])[C@H](C(C)C)NC2(C)C)c2ncccc2c1,COc1cc(N[C@H](C)CCCN2C(=O)[C@H](C(C)C)[NH2+]C2(C)C)c2[nH+]cccc2c1,COc1cc(N[C@H](C)CCCN2C(=[OH+])[C@H](C(C)C)[NH2+]C2(C)C)c2ncccc2c1	COc1cc(N[C@H](C)CCCN2C(=O)[C@H](C(C)C)NC2(C)C)c2[nH+]cccc2c1,COc1cc(N[C@H](C)CCCN2C(=O)[C@H](C(C)C)[NH2+]C2(C)C)c2ncccc2c1,COc1cc([NH2+][C@H](C)CCCN2C(=O)[C@H](C(C)C)NC2(C)C)c2ncccc2c1,COc1cc(N[C@H](C)CCCN2C(=[OH+])[C@H](C(C)C)NC2(C)C)c2ncccc2c1	mol30344	COc1cc(NC(C)CCCN2C(=O)[C@H](C(C)C)NC2(C)C)c2ncccc2c1
8.6	AttenGpKa training set	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
1.6	AttenGpKa training set	0	-1	CC1=NN(c2ccccc2)C(=O)[C@@H]1C(=O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	Cc1nn(-c2ccccc2)c(=O)[c-]1C(=O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	mol30345	CC1=NN(c2ccccc2)C(=O)C1C(=O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
3.95	AttenGpKa training set	2	1	COc1cc([NH2+][C@@H](C)CCCN2C(=O)[C@H](Cc3ccccc3)[NH2+]C2(C)C)c2ncccc2c1,COc1cc(N[C@@H](C)CCCN2C(=[OH+])[C@H](Cc3ccccc3)[NH2+]C2(C)C)c2ncccc2c1,COc1cc([NH2+][C@@H](C)CCCN2C(=[OH+])[C@H](Cc3ccccc3)NC2(C)C)c2ncccc2c1,COc1cc(N[C@@H](C)CCCN2C(=[OH+])[C@H](Cc3ccccc3)NC2(C)C)c2[nH+]cccc2c1,COc1cc(N[C@@H](C)CCCN2C(=O)[C@H](Cc3ccccc3)[NH2+]C2(C)C)c2[nH+]cccc2c1,COc1cc([NH2+][C@@H](C)CCCN2C(=O)[C@H](Cc3ccccc3)NC2(C)C)c2[nH+]cccc2c1	COc1cc([NH2+][C@@H](C)CCCN2C(=O)[C@H](Cc3ccccc3)NC2(C)C)c2ncccc2c1,COc1cc(N[C@@H](C)CCCN2C(=O)[C@H](Cc3ccccc3)[NH2+]C2(C)C)c2ncccc2c1,COc1cc(N[C@@H](C)CCCN2C(=[OH+])[C@H](Cc3ccccc3)NC2(C)C)c2ncccc2c1,COc1cc(N[C@@H](C)CCCN2C(=O)[C@H](Cc3ccccc3)NC2(C)C)c2[nH+]cccc2c1	mol30347	COc1cc(NC(C)CCCN2C(=O)[C@H](Cc3ccccc3)NC2(C)C)c2ncccc2c1
3.98	AttenGpKa training set	2	1	COc1cc(N[C@H](C)CCCN2C(=O)[C@H](Cc3ccccc3)[NH2+]C23CCCC3)c2[nH+]cccc2c1,COc1cc(N[C@H](C)CCCN2C(=[OH+])[C@H](Cc3ccccc3)[NH2+]C23CCCC3)c2ncccc2c1,COc1cc([NH2+][C@H](C)CCCN2C(=O)[C@H](Cc3ccccc3)NC23CCCC3)c2[nH+]cccc2c1,COc1cc([NH2+][C@H](C)CCCN2C(=[OH+])[C@H](Cc3ccccc3)NC23CCCC3)c2ncccc2c1,COc1cc(N[C@H](C)CCCN2C(=[OH+])[C@H](Cc3ccccc3)NC23CCCC3)c2[nH+]cccc2c1,COc1cc([NH2+][C@H](C)CCCN2C(=O)[C@H](Cc3ccccc3)[NH2+]C23CCCC3)c2ncccc2c1	COc1cc([NH2+][C@H](C)CCCN2C(=O)[C@H](Cc3ccccc3)NC23CCCC3)c2ncccc2c1,COc1cc(N[C@H](C)CCCN2C(=[OH+])[C@H](Cc3ccccc3)NC23CCCC3)c2ncccc2c1,COc1cc(N[C@H](C)CCCN2C(=O)[C@H](Cc3ccccc3)NC23CCCC3)c2[nH+]cccc2c1,COc1cc(N[C@H](C)CCCN2C(=O)[C@H](Cc3ccccc3)[NH2+]C23CCCC3)c2ncccc2c1	mol30349	COc1cc(NC(C)CCCN2C(=O)[C@H](Cc3ccccc3)NC23CCCC3)c2ncccc2c1
4.78	AttenGpKa training set	1	0	[NH3+]c1ccccc1O	[NH3+]c1ccccc1[O-],Nc1ccccc1O	mol3356	Nc1ccccc1O
9.975	AttenGpKa training set	0	-1	[NH3+]c1ccccc1[O-],Nc1ccccc1O	Nc1ccccc1[O-]	mol3356	Nc1ccccc1O
11.48	AttenGpKa training set	-1	-2	[O-]c1ccc(O)cc1	[O-]c1ccc([O-])cc1	mol1398	Oc1ccc(O)cc1
10.325	AttenGpKa training set	-1	-2	[O-]c1ccc(O)cc1	[O-]c1ccc([O-])cc1	mol1398	Oc1ccc(O)cc1
9.36	AttenGpKa training set	0	-1	Oc1ccccc1O	[O-]c1ccccc1O	mol2466	Oc1ccccc1O
12.66	AttenGpKa training set	-1	-2	[O-]c1ccccc1O	[O-]c1ccccc1[O-]	mol2466	Oc1ccccc1O
11.08	AttenGpKa training set	-1	-2	[O-]c1cccc(O)c1	[O-]c1cccc([O-])c1	mol1397	Oc1cccc(O)c1
9.25	AttenGpKa training set	0	-1	Oc1cccc(O)c1	[O-]c1cccc(O)c1	mol1397	Oc1cccc(O)c1
8.8	AttenGpKa training set	0	-1	Oc1ccccc1F	[O-]c1ccccc1F	mol1403	Oc1ccccc1F
9.26	AttenGpKa training set	0	-1	Oc1cccc(F)c1	[O-]c1cccc(F)c1	mol2472	Oc1cccc(F)c1
7.91	AttenGpKa training set	0	-1	N#Cc1ccc(O)cc1	N#Cc1ccc([O-])cc1	mol1422	N#Cc1ccc(O)cc1
7.2375	AttenGpKa training set	0	-1	N#Cc1ccccc1O	N#Cc1ccccc1[O-]	mol446	N#Cc1ccccc1O
8.59	AttenGpKa training set	0	-1	N#Cc1cccc(O)c1	N#Cc1cccc([O-])c1	mol2549	N#Cc1cccc(O)c1
3.4	AttenGpKa training set	2	1	""	N#[N+]c1ccc(O)cc1	mol9933	N#[N+]c1ccc(O)cc1
8.233333333	AttenGpKa training set	0	-1	O=Cc1ccccc1O	O=Cc1ccccc1[O-]	mol1781	O=Cc1ccccc1O
7.623333333	AttenGpKa training set	0	-1	O=Cc1ccc(O)cc1	O=Cc1ccc([O-])cc1	mol2551	O=Cc1ccc(O)cc1
9.003333333	AttenGpKa training set	0	-1	O=Cc1cccc(O)c1	O=Cc1cccc([O-])c1	mol2232	O=Cc1cccc(O)c1
10.57333333	AttenGpKa training set	0	-1	Cc1cccc(C)c1O	Cc1cccc(C)c1[O-]	mol1366	Cc1cccc(C)c1O
10.15	AttenGpKa training set	0	-1	Cc1cc(C)cc(O)c1	Cc1cc(C)cc([O-])c1	mol1367	Cc1cc(C)cc(O)c1
10.315	AttenGpKa training set	0	-1	Cc1ccc(C)c(O)c1	Cc1ccc(C)c([O-])c1	mol2460	Cc1ccc(C)c(O)c1
10.61	AttenGpKa training set	0	-1	Cc1ccc(O)c(C)c1	Cc1ccc([O-])c(C)c1	mol2459	Cc1ccc(O)c(C)c1
6.36	AttenGpKa training set	0	-1	O=Nc1ccc(O)cc1	O=Nc1ccc([O-])cc1	mol9639	O=Nc1ccc(O)cc1
8.89	AttenGpKa training set	1	0	[NH3+]Cc1ccccc1O	NCc1ccccc1O,[NH3+]Cc1ccccc1[O-]	mol10204	NCc1ccccc1O
9.06	AttenGpKa training set	1	0	[NH3+]Cc1cccc(O)c1	NCc1cccc(O)c1,[NH3+]Cc1cccc([O-])c1	mol10205	NCc1cccc(O)c1
9.14	AttenGpKa training set	1	0	[NH3+]Cc1ccc(O)cc1	NCc1ccc(O)cc1,[NH3+]Cc1ccc([O-])cc1	mol10206	NCc1ccc(O)cc1
4.72	AttenGpKa training set	0	-1	O=C1C=CC(=O)C(O)=C1	O=C1C=CC(=O)C([O-])=C1	mol30495	O=C1C=CC(=O)C(O)=C1
9.35	AttenGpKa training set	0	-1	Cc1cccc(O)c1O	Cc1cccc([O-])c1O,Cc1cccc(O)c1[O-]	mol9963	Cc1cccc(O)c1O
12.9	AttenGpKa training set	-1	-2	Cc1cccc([O-])c1O,Cc1cccc(O)c1[O-]	Cc1cccc([O-])c1[O-]	mol9963	Cc1cccc(O)c1O
9.51	AttenGpKa training set	0	-1	Cc1cccc(O)c1O	Cc1cccc([O-])c1O,Cc1cccc(O)c1[O-]	mol9963	Cc1cccc(O)c1O
10.425	AttenGpKa training set	0	-1	Cc1cc(O)ccc1O	Cc1cc(O)ccc1[O-],Cc1cc([O-])ccc1O	mol9967	Cc1cc(O)ccc1O
11.42	AttenGpKa training set	-1	-2	Cc1ccc(O)cc1[O-],Cc1ccc([O-])cc1O	Cc1ccc([O-])cc1[O-]	mol9965	Cc1ccc(O)cc1O
9.46	AttenGpKa training set	0	-1	Cc1ccc(O)cc1O	Cc1ccc(O)cc1[O-],Cc1ccc([O-])cc1O	mol9965	Cc1ccc(O)cc1O
11.98	AttenGpKa training set	-1	-2	Cc1c([O-])cccc1O	Cc1c([O-])cccc1[O-]	mol1768	Cc1c(O)cccc1O
9.61	AttenGpKa training set	0	-1	Cc1c(O)cccc1O	Cc1c([O-])cccc1O	mol1768	Cc1c(O)cccc1O
9.552	AttenGpKa training set	0	-1	Cc1ccc(O)c(O)c1	Cc1ccc(O)c([O-])c1,Cc1ccc([O-])c(O)c1	mol9964	Cc1ccc(O)c(O)c1
12.91	AttenGpKa training set	-1	-2	Cc1ccc(O)c([O-])c1,Cc1ccc([O-])c(O)c1	Cc1ccc([O-])c([O-])c1	mol9964	Cc1ccc(O)c(O)c1
11.66	AttenGpKa training set	-1	-2	Cc1cc([O-])cc(O)c1	Cc1cc([O-])cc([O-])c1	mol9966	Cc1cc(O)cc(O)c1
9.36	AttenGpKa training set	0	-1	Cc1cc(O)cc(O)c1	Cc1cc([O-])cc(O)c1	mol9966	Cc1cc(O)cc(O)c1
12.11	AttenGpKa training set	-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
10.65	AttenGpKa training set	0	-1	[NH3+]c1ccc(O)c([O-])c1,[NH3+]c1ccc([O-])c(O)c1,Nc1ccc(O)c(O)c1	Nc1ccc(O)c([O-])c1,Nc1ccc([O-])c(O)c1,[NH3+]c1ccc([O-])c([O-])c1	mol9719	Nc1ccc(O)c(O)c1
8.18	AttenGpKa training set	0	-1	[NH3+]c1ccc(O)c([O-])c1,[NH3+]c1ccc([O-])c(O)c1,Nc1ccc(O)c(O)c1	Nc1ccc(O)c([O-])c1,Nc1ccc([O-])c(O)c1,[NH3+]c1ccc([O-])c([O-])c1	mol9719	Nc1ccc(O)c(O)c1
11.25	AttenGpKa training set	-1	-2	Nc1cc([O-])ccc1O,Nc1cc(O)ccc1[O-],[NH3+]c1cc([O-])ccc1[O-]	Nc1cc([O-])ccc1[O-]	mol9721	Nc1cc(O)ccc1O
10.05	AttenGpKa training set	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
8.01	AttenGpKa training set	1	0	[NH3+]c1cc(O)ccc1O	[NH3+]c1cc([O-])ccc1O,Nc1cc(O)ccc1O,[NH3+]c1cc(O)ccc1[O-]	mol9721	Nc1cc(O)ccc1O
11.24	AttenGpKa training set	-1	-2	[NH3+]c1ccc([O-])cc1[O-],Nc1ccc(O)cc1[O-],Nc1ccc([O-])cc1O	Nc1ccc([O-])cc1[O-]	mol3344	Nc1ccc(O)cc1O
9.16	AttenGpKa training set	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
7.91	AttenGpKa training set	1	0	[NH3+]c1ccc(O)cc1O	Nc1ccc(O)cc1O,[NH3+]c1ccc([O-])cc1O,[NH3+]c1ccc(O)cc1[O-]	mol3344	Nc1ccc(O)cc1O
11.58	AttenGpKa training set	-1	-2	[NH3+]c1c([O-])cccc1[O-],Nc1c([O-])cccc1O	Nc1c([O-])cccc1[O-]	mol3345	Nc1c(O)cccc1O
9.35	AttenGpKa training set	0	-1	[NH3+]c1c([O-])cccc1O,Nc1c(O)cccc1O	[NH3+]c1c([O-])cccc1[O-],Nc1c([O-])cccc1O	mol3345	Nc1c(O)cccc1O
8.09	AttenGpKa training set	0	-1	[NH3+]c1c([O-])cccc1O,Nc1c(O)cccc1O	[NH3+]c1c([O-])cccc1[O-],Nc1c([O-])cccc1O	mol3345	Nc1c(O)cccc1O
11.16	AttenGpKa training set	-1	-2	Nc1cc([O-])cc(O)c1,[NH3+]c1cc([O-])cc([O-])c1	Nc1cc([O-])cc([O-])c1	mol9720	Nc1cc(O)cc(O)c1
9.23	AttenGpKa training set	0	-1	Nc1cc(O)cc(O)c1,[NH3+]c1cc([O-])cc(O)c1	Nc1cc([O-])cc(O)c1,[NH3+]c1cc([O-])cc([O-])c1	mol9720	Nc1cc(O)cc(O)c1
7.88	AttenGpKa training set	0	-1	Nc1cc(O)cc(O)c1,[NH3+]c1cc([O-])cc(O)c1	Nc1cc([O-])cc(O)c1,[NH3+]c1cc([O-])cc([O-])c1	mol9720	Nc1cc(O)cc(O)c1
11.9	AttenGpKa training set	-1	-2	[NH3+]c1cccc([O-])c1[O-],Nc1cccc(O)c1[O-],Nc1cccc([O-])c1O	Nc1cccc([O-])c1[O-]	mol9718	Nc1cccc(O)c1O
10.5	AttenGpKa training set	0	-1	Nc1cccc(O)c1O,[NH3+]c1cccc([O-])c1O,[NH3+]c1cccc(O)c1[O-]	[NH3+]c1cccc([O-])c1[O-],Nc1cccc(O)c1[O-],Nc1cccc([O-])c1O	mol9718	Nc1cccc(O)c1O
7.7	AttenGpKa training set	0	-1	Nc1cccc(O)c1O,[NH3+]c1cccc([O-])c1O,[NH3+]c1cccc(O)c1[O-]	[NH3+]c1cccc([O-])c1[O-],Nc1cccc(O)c1[O-],Nc1cccc([O-])c1O	mol9718	Nc1cccc(O)c1O
13.55	AttenGpKa training set	-2	-3	[O-]c1cc([O-])cc(O)c1	[O-]c1cc([O-])cc([O-])c1	mol8747	Oc1cc(O)cc(O)c1
9.543333333	AttenGpKa training set	-1	-2	[O-]c1cc(O)cc(O)c1	[O-]c1cc([O-])cc(O)c1	mol8747	Oc1cc(O)cc(O)c1
8.2925	AttenGpKa training set	0	-1	Oc1cc(O)cc(O)c1	[O-]c1cc(O)cc(O)c1	mol8747	Oc1cc(O)cc(O)c1
12.9	AttenGpKa training set	-2	-3	[O-]c1ccc(O)c([O-])c1,[O-]c1ccc([O-])c(O)c1,[O-]c1ccc(O)cc1[O-]	[O-]c1ccc([O-])c([O-])c1	mol9540	Oc1ccc(O)c(O)c1
9.15	AttenGpKa training set	0	-1	Oc1ccc(O)c(O)c1	[O-]c1ccc(O)cc1O,[O-]c1ccc(O)c(O)c1,[O-]c1cc(O)ccc1O	mol9540	Oc1ccc(O)c(O)c1
11.17333333	AttenGpKa training set	-1	-2	[O-]c1ccc(O)cc1O,[O-]c1ccc(O)c(O)c1,[O-]c1cc(O)ccc1O	[O-]c1ccc(O)c([O-])c1,[O-]c1ccc([O-])c(O)c1,[O-]c1ccc(O)cc1[O-]	mol9540	Oc1ccc(O)c(O)c1
13.5	AttenGpKa training set	-2	-3	[O-]c1cccc([O-])c1O,[O-]c1cccc(O)c1[O-]	[O-]c1cccc([O-])c1[O-]	mol9539	Oc1cccc(O)c1O
11.06333333	AttenGpKa training set	-1	-2	[O-]c1cccc(O)c1O,[O-]c1c(O)cccc1O	[O-]c1cccc([O-])c1O,[O-]c1cccc(O)c1[O-]	mol9539	Oc1cccc(O)c1O
9.002	AttenGpKa training set	0	-1	Oc1cccc(O)c1O	[O-]c1cccc(O)c1O,[O-]c1c(O)cccc1O	mol9539	Oc1cccc(O)c1O
9.05	AttenGpKa training set	0	-1	Oc1cccc(F)c1O	[O-]c1c(O)cccc1F,[O-]c1cccc(F)c1O	mol30496	Oc1cccc(F)c1O
7.78	AttenGpKa training set	0	-1	Oc1cccc(F)c1F	[O-]c1cccc(F)c1F	mol30497	Oc1cccc(F)c1F
8.5	AttenGpKa training set	0	-1	Oc1ccc(F)cc1F	[O-]c1ccc(F)cc1F	mol30498	Oc1ccc(F)cc1F
7.22	AttenGpKa training set	0	-1	Oc1c(F)cccc1F	[O-]c1c(F)cccc1F	mol20524	Oc1c(F)cccc1F
10.23	AttenGpKa training set	0	-1	C=CCc1ccccc1O	C=CCc1ccccc1[O-]	mol10858	C=CCc1ccccc1O
10.49	AttenGpKa training set	0	-1	C=C(C)c1ccc(O)cc1	C=C(C)c1ccc([O-])cc1	mol30499	C=C(C)c1ccc(O)cc1
7.72	AttenGpKa training set	0	-1	N#Cc1ccc(O)c(O)c1	N#Cc1ccc([O-])c(O)c1,N#Cc1ccc(O)c([O-])c1	mol13044	N#Cc1ccc(O)c(O)c1
10.25333333	AttenGpKa training set	0	-1	CC(=O)c1ccccc1O	CC(=O)c1ccccc1[O-]	mol12917	CC(=O)c1ccccc1O
8.015	AttenGpKa training set	0	-1	CC(=O)c1ccc(O)cc1	CC(=O)c1ccc([O-])cc1	mol1904	CC(=O)c1ccc(O)cc1
9.155	AttenGpKa training set	0	-1	CC(=O)c1cccc(O)c1	CC(=O)c1cccc([O-])c1	mol1872	CC(=O)c1cccc(O)c1
6.59	AttenGpKa training set	1	0	NC(=[NH2+])c1ccccc1O	NC(=[NH2+])c1ccccc1[O-],N=C(N)c1ccccc1O	mol30500	N=C(N)c1ccccc1O
10.1	AttenGpKa training set	0	-1	CCc1cc(C)cc(O)c1	CCc1cc(C)cc([O-])c1	mol1372	CCc1cc(C)cc(O)c1
10.545	AttenGpKa training set	0	-1	Cc1cc(C)c(O)cc1C	Cc1cc(C)c([O-])cc1C	mol1813	Cc1cc(C)c(O)cc1C
10.02	AttenGpKa training set	0	-1	CCCc1cccc(O)c1	CCCc1cccc([O-])c1	mol30502	CCCc1cccc(O)c1
10.2	AttenGpKa training set	0	-1	Cc1cc(O)cc(C)c1C	Cc1cc([O-])cc(C)c1C	mol1814	Cc1cc(O)cc(C)c1C
10.80333333	AttenGpKa training set	0	-1	Cc1cc(C)c(O)c(C)c1	Cc1cc(C)c([O-])c(C)c1	mol1369	Cc1cc(C)c(O)c(C)c1
10.44333333	AttenGpKa training set	0	-1	CC(C)c1ccccc1O	CC(C)c1ccccc1[O-]	mol450	CC(C)c1ccccc1O
10.16	AttenGpKa training set	0	-1	CC(C)c1cccc(O)c1	CC(C)c1cccc([O-])c1	mol457	CC(C)c1cccc(O)c1
10.25	AttenGpKa training set	0	-1	CC(C)c1ccc(O)cc1	CC(C)c1ccc([O-])cc1	mol2004	CC(C)c1ccc(O)cc1
10.565	AttenGpKa training set	0	-1	Cc1cc(C)c(C)c(O)c1	Cc1cc(C)c(C)c([O-])c1	mol440	Cc1cc(C)c(C)c(O)c1
10.28	AttenGpKa training set	0	-1	CCCc1ccc(O)cc1	CCCc1ccc([O-])cc1	mol1949	CCCc1ccc(O)cc1
9.3	AttenGpKa training set	0	-1	NC(=O)c1cccc(O)c1	NC(=O)c1cccc([O-])c1	mol10139	NC(=O)c1cccc(O)c1
8.445	AttenGpKa training set	0	-1	NC(=O)c1ccc(O)cc1	NC(=O)c1ccc([O-])cc1	mol10140	NC(=O)c1ccc(O)cc1
10.21	AttenGpKa training set	0	-1	C[NH+](C)c1ccc([O-])cc1,CN(C)c1ccc(O)cc1	CN(C)c1ccc([O-])cc1	mol10671	CN(C)c1ccc(O)cc1
5.28	AttenGpKa training set	1	0	Cc1cc([NH3+])c(O)cc1C	Cc1cc([NH3+])c([O-])cc1C,Cc1cc(N)c(O)cc1C	mol3359	Cc1cc(N)c(O)cc1C
10.4	AttenGpKa training set	0	-1	Cc1cc([NH3+])c([O-])cc1C,Cc1cc(N)c(O)cc1C	Cc1cc(N)c([O-])cc1C	mol3359	Cc1cc(N)c(O)cc1C
9.84	AttenGpKa training set	0	-1	C[NH+](C)c1cccc([O-])c1,CN(C)c1cccc(O)c1	CN(C)c1cccc([O-])c1	mol10670	CN(C)c1cccc(O)c1
4.81	AttenGpKa training set	0	-1	CC1=CC(=O)C(O)=CC1=O	[CH2-]C1=CC(=O)C(O)=CC1=O,CC1=CC(=O)C([O-])=CC1=O	mol30503	CC1=CC(=O)C(O)=CC1=O
7.21	AttenGpKa training set	0	-1	O=Cc1ccc(O)c(O)c1	O=Cc1ccc([O-])c(O)c1,O=Cc1ccc(O)c([O-])c1	mol9952	O=Cc1ccc(O)c(O)c1
11.8	AttenGpKa training set	-1	-2	O=Cc1ccc([O-])c(O)c1,O=Cc1ccc(O)c([O-])c1	O=Cc1ccc([O-])c([O-])c1	mol9952	O=Cc1ccc(O)c(O)c1
4.86	AttenGpKa training set	0	-1	CC1=CC(=O)C=C(O)C1=O	CC1=CC(=O)C=C([O-])C1=O	mol9953	CC1=CC(=O)C=C(O)C1=O
5.61	AttenGpKa training set	0	-1	CC1=C(O)C(=O)C=CC1=O	[CH2-]C1=C(O)C(=O)C=CC1=O,CC1=C([O-])C(=O)C=CC1=O	mol30504	CC1=C(O)C(=O)C=CC1=O
10.21	AttenGpKa training set	0	-1	COc1cccc(C)c1O	COc1cccc(C)c1[O-]	mol10433	COc1cccc(C)c1O
12.6	AttenGpKa training set	-1	-2	Cc1c([O-])ccc(O)c1C	Cc1c([O-])ccc([O-])c1C	mol30505	Cc1c(O)ccc(O)c1C
11.115	AttenGpKa training set	-1	-2	Cc1c([O-])ccc(O)c1C	Cc1c([O-])ccc([O-])c1C	mol30505	Cc1c(O)ccc(O)c1C
10.21	AttenGpKa training set	0	-1	COc1cc(C)ccc1O	COc1cc(C)ccc1[O-]	mol10431	COc1cc(C)ccc1O
12.5	AttenGpKa training set	-1	-2	Cc1cc(O)c(C)cc1[O-]	Cc1cc([O-])c(C)cc1[O-]	mol30506	Cc1cc(O)c(C)cc1O
11.14	AttenGpKa training set	-1	-2	Cc1cc(O)c(C)cc1[O-]	Cc1cc([O-])c(C)cc1[O-]	mol30506	Cc1cc(O)c(C)cc1O
9.74	AttenGpKa training set	0	-1	COc1c(C)cccc1O	COc1c(C)cccc1[O-]	mol10430	COc1c(C)cccc1O
12.4	AttenGpKa training set	-1	-2	Cc1cc([O-])cc(C)c1O,Cc1cc(O)cc(C)c1[O-]	Cc1cc([O-])cc(C)c1[O-]	mol30507	Cc1cc(O)cc(C)c1O
11.125	AttenGpKa training set	-1	-2	Cc1cc([O-])cc(C)c1O,Cc1cc(O)cc(C)c1[O-]	Cc1cc([O-])cc(C)c1[O-]	mol30507	Cc1cc(O)cc(C)c1O
10.21666667	AttenGpKa training set	0	-1	CCOc1ccc(O)cc1	CCOc1ccc([O-])cc1	mol468	CCOc1ccc(O)cc1
9.38	AttenGpKa training set	0	-1	COc1ccc(C)c(O)c1	COc1ccc(C)c([O-])c1	mol10434	COc1ccc(C)c(O)c1
9.66	AttenGpKa training set	0	-1	CCOc1cccc(O)c1	CCOc1cccc([O-])c1	mol2550	CCOc1cccc(O)c1
9.93	AttenGpKa training set	0	-1	COc1ccc(C)cc1O	COc1ccc(C)cc1[O-]	mol10432	COc1ccc(C)cc1O
10.21	AttenGpKa training set	0	-1	COc1ccc(O)c(C)c1	COc1ccc([O-])c(C)c1	mol10435	COc1ccc(O)c(C)c1
10.15	AttenGpKa training set	0	-1	Cc1ccc(O)c(CO)c1	Cc1ccc([O-])c(CO)c1	mol12905	Cc1ccc(O)c(CO)c1
7.185	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
7.2	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
8.2975	AttenGpKa training set	0	-1	O=[N+]([O-])c1cccc(O)c1	O=[N+]([O-])c1cccc([O-])c1	mol2160	O=[N+]([O-])c1cccc(O)c1
10.07	AttenGpKa training set	0	-1	COc1ccc([O-])c([NH3+])c1,COc1ccc(O)c(N)c1	COc1ccc([O-])c(N)c1	mol10212	COc1ccc(O)c(N)c1
8.3	AttenGpKa training set	1	0	[NH3+]Cc1cccc(O)c1O	[NH3+]Cc1cccc([O-])c1O,NCc1cccc(O)c1O,[NH3+]Cc1cccc(O)c1[O-]	mol10210	NCc1cccc(O)c1O
8.6	AttenGpKa training set	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
9.42	AttenGpKa training set	0	-1	CSc1cccc(O)c1	CSc1cccc([O-])c1	mol1865	CSc1cccc(O)c1
9.53	AttenGpKa training set	0	-1	CSc1ccc(O)cc1	CSc1ccc([O-])cc1	mol2255	CSc1ccc(O)cc1
9.32	AttenGpKa training set	0	-1	COc1cccc(O)c1O	COc1cccc(O)c1[O-],COc1cccc([O-])c1O	mol12947	COc1cccc(O)c1O
13.6	AttenGpKa training set	-1	-2	COc1cccc(O)c1[O-],COc1cccc([O-])c1O	COc1cccc([O-])c1[O-]	mol12947	COc1cccc(O)c1O
11.9	AttenGpKa training set	-1	-2	COc1cc(O)ccc1[O-],COc1cc([O-])ccc1O	COc1cc([O-])ccc1[O-]	mol30509	COc1cc(O)ccc1O
10.055	AttenGpKa training set	0	-1	COc1cc(O)ccc1O	COc1cc(O)ccc1[O-],COc1cc([O-])ccc1O	mol30509	COc1cc(O)ccc1O
8.95	AttenGpKa training set	0	-1	Cc1cc(O)cc(O)c1O	Cc1cc([O-])cc(O)c1O,Cc1cc(O)cc(O)c1[O-],Cc1cc(O)cc([O-])c1O	mol30510	Cc1cc(O)cc(O)c1O
10.0	AttenGpKa training set	0	-1	Cc1cc(O)c(O)cc1O	Cc1cc(O)c([O-])cc1O,Cc1cc([O-])c(O)cc1O,Cc1cc(O)c(O)cc1[O-]	mol30511	Cc1cc(O)c(O)cc1O
12.3	AttenGpKa training set	-2	-3	Cc1cc([O-])c([O-])cc1O,Cc1cc(O)c([O-])cc1[O-],Cc1cc([O-])c(O)cc1[O-]	Cc1cc([O-])c([O-])cc1[O-]	mol30511	Cc1cc(O)c(O)cc1O
9.7	AttenGpKa training set	0	-1	Cc1c(O)ccc(O)c1O	Cc1c([O-])ccc(O)c1O,Cc1c(O)ccc(O)c1[O-],Cc1c(O)ccc([O-])c1O	mol30512	Cc1c(O)ccc(O)c1O
10.36	AttenGpKa training set	0	-1	Cc1cc(F)cc(C)c1O	Cc1cc(F)cc(C)c1[O-]	mol10631	Cc1cc(F)cc(C)c1O
9.52	AttenGpKa training set	0	-1	Cc1cc(O)ccc1Cl	Cc1cc([O-])ccc1Cl	mol2322	Cc1cc(O)ccc1Cl
9.71	AttenGpKa training set	0	-1	Cc1cc(Cl)ccc1O	Cc1cc(Cl)ccc1[O-]	mol1944	Cc1cc(Cl)ccc1O
8.78	AttenGpKa training set	0	-1	Cc1ccc(O)c(Cl)c1	Cc1ccc([O-])c(Cl)c1	mol10134	Cc1ccc(O)c(Cl)c1
7.68	AttenGpKa training set	0	-1	O=c1cc(CO)occ1O	O=c1cc(CO)occ1[O-]	mol12902	O=c1cc(CO)occ1O
8.0	AttenGpKa training set	0	-1	Oc1cccc(Cl)c1O	[O-]c1cccc(Cl)c1O,[O-]c1c(O)cccc1Cl	mol30513	Oc1cccc(Cl)c1O
8.525	AttenGpKa training set	0	-1	Oc1ccc(Cl)cc1O	[O-]c1cc(Cl)ccc1O,[O-]c1ccc(Cl)cc1O	mol9641	Oc1ccc(Cl)cc1O
12.045	AttenGpKa training set	-1	-2	[O-]c1cc(Cl)ccc1O,[O-]c1ccc(Cl)cc1O	[O-]c1ccc(Cl)cc1[O-]	mol9641	Oc1ccc(Cl)cc1O
8.9	AttenGpKa training set	0	-1	Oc1ccc(O)c(Cl)c1	[O-]c1ccc(O)c(Cl)c1,[O-]c1ccc(O)cc1Cl	mol9642	Oc1ccc(O)c(Cl)c1
11.0	AttenGpKa training set	-1	-2	[O-]c1ccc(O)c(Cl)c1,[O-]c1ccc(O)cc1Cl	[O-]c1ccc([O-])c(Cl)c1	mol9642	Oc1ccc(O)c(Cl)c1
4.0	AttenGpKa training set	0	-1	N#Cc1cccc(C#N)c1O,N#Cc1cccc(C#[NH+])c1[O-]	N#Cc1cccc(C#N)c1[O-]	mol30514	N#Cc1cccc(C#N)c1O
8.21	AttenGpKa training set	0	-1	Cc1cc(O)cc(C)c1C#N	Cc1cc([O-])cc(C)c1C#N	mol1423	Cc1cc(O)cc(C)c1C#N
8.25	AttenGpKa training set	0	-1	Cc1cc(C#N)cc(C)c1O	Cc1cc(C#N)cc(C)c1[O-]	mol1913	Cc1cc(C#N)cc(C)c1O
10.27	AttenGpKa training set	0	-1	Cc1ccc(O)c2c1CCC2	Cc1ccc([O-])c2c1CCC2	mol30515	Cc1ccc(O)c2c1CCC2
4.96	AttenGpKa training set	1	0	CC/[NH+]=C/c1ccccc1O	CC/N=C/c1ccccc1O,CC/[NH+]=C/c1ccccc1[O-]	mol30516	CC/N=C/c1ccccc1O
11.81	AttenGpKa training set	0	-1	CC/N=C/c1ccccc1O,CC/[NH+]=C/c1ccccc1[O-]	CC/N=C/c1ccccc1[O-]	mol30516	CC/N=C/c1ccccc1O
7.95	AttenGpKa training set	0	-1	CCC(=O)c1ccc(O)cc1	CCC(=O)c1ccc([O-])cc1	mol20745	CCC(=O)c1ccc(O)cc1
10.53	AttenGpKa training set	0	-1	CC(=O)c1cc(C)ccc1O	CC(=O)c1cc(C)ccc1[O-],[CH2-]C(=O)c1cc(C)ccc1O	mol30517	CC(=O)c1cc(C)ccc1O
9.21	AttenGpKa training set	0	-1	CCC(=O)c1cccc(O)c1	CCC(=O)c1cccc([O-])c1,C[CH-]C(=O)c1cccc(O)c1	mol30518	CCC(=O)c1cccc(O)c1
8.24	AttenGpKa training set	0	-1	CC(=O)c1ccc(O)c(C)c1	CC(=O)c1ccc([O-])c(C)c1,[CH2-]C(=O)c1ccc(O)c(C)c1	mol30519	CC(=O)c1ccc(O)c(C)c1
7.84	AttenGpKa training set	0	-1	Cc1cc(C=O)cc(C)c1O	Cc1cc(C=O)cc(C)c1[O-]	mol10863	Cc1cc(C=O)cc(C)c1O
10.51	AttenGpKa training set	0	-1	CCc1cc(C)c(O)cc1C	CCc1cc(C)c([O-])cc1C	mol30520	CCc1cc(C)c(O)cc1C
10.11	AttenGpKa training set	0	-1	CCc1cc(O)cc(CC)c1	CCc1cc([O-])cc(CC)c1	mol30521	CCc1cc(O)cc(CC)c1
10.49	AttenGpKa training set	0	-1	Cc1ccc(C(C)C)c(O)c1	Cc1ccc(C(C)C)c([O-])c1	mol758	Cc1ccc(C(C)C)c(O)c1
11.10666667	AttenGpKa training set	0	-1	CC(C)(C)c1ccccc1O	CC(C)(C)c1ccccc1[O-]	mol756	CC(C)(C)c1ccccc1O
10.27	AttenGpKa training set	0	-1	CC(C)Cc1ccc(O)cc1	CC(C)Cc1ccc([O-])cc1	mol18554	CC(C)Cc1ccc(O)cc1
10.2475	AttenGpKa training set	0	-1	CC(C)(C)c1ccc(O)cc1	CC(C)(C)c1ccc([O-])cc1	mol757	CC(C)(C)c1ccc(O)cc1
10.5	AttenGpKa training set	0	-1	CCCCc1ccc(O)cc1	CCCCc1ccc([O-])cc1	mol30522	CCCCc1ccc(O)cc1
10.1	AttenGpKa training set	0	-1	CC(C)(C)c1cccc(O)c1	CC(C)(C)c1cccc([O-])c1	mol11245	CC(C)(C)c1cccc(O)c1
10.35	AttenGpKa training set	0	-1	Cc1ccc(C(C)C)cc1O	Cc1ccc(C(C)C)cc1[O-]	mol14112	Cc1ccc(C(C)C)cc1O
10.545	AttenGpKa training set	0	-1	CC[C@H](C)c1ccccc1O	CC[C@H](C)c1ccccc1[O-]	mol30523	CCC(C)c1ccccc1O
10.07	AttenGpKa training set	0	-1	CC[C@H](C)c1cccc(O)c1	CC[C@H](C)c1cccc([O-])c1	mol30524	CCC(C)c1cccc(O)c1
10.12	AttenGpKa training set	0	-1	Cc1cc(O)cc(C(C)C)c1	Cc1cc([O-])cc(C(C)C)c1	mol30525	Cc1cc(O)cc(C(C)C)c1
8.57	AttenGpKa training set	0	-1	N#CSc1ccc(O)cc1	N#CSc1ccc([O-])cc1	mol10296	N#CSc1ccc(O)cc1
9.58	AttenGpKa training set	0	-1	CC(=O)Nc1ccc(O)cc1	CC(=O)Nc1ccc([O-])cc1	mol2320	CC(=O)Nc1ccc(O)cc1
8.0	AttenGpKa training set	0	-1	CNC(=O)c1ccccc1O	CNC(=O)c1ccccc1[O-]	mol14210	CNC(=O)c1ccccc1O
9.44	AttenGpKa training set	0	-1	CC(=O)Nc1cccc(O)c1	CC(=O)Nc1cccc([O-])c1	mol10632	CC(=O)Nc1cccc(O)c1
9.3	AttenGpKa training set	0	-1	NCC(=O)c1ccc(O)cc1,[NH3+]CC(=O)c1ccc([O-])cc1	NCC(=O)c1ccc([O-])cc1	mol14211	NCC(=O)c1ccc(O)cc1
7.3	AttenGpKa training set	0	-1	NCC(=O)c1ccc(O)cc1,[NH3+]CC(=O)c1ccc([O-])cc1	NCC(=O)c1ccc([O-])cc1	mol14211	NCC(=O)c1ccc(O)cc1
7.58	AttenGpKa training set	0	-1	Cc1cc(N=O)cc(C)c1O	Cc1cc(N=O)cc(C)c1[O-]	mol10640	Cc1cc(N=O)cc(C)c1O
8.5275	AttenGpKa training set	1	0	C[NH+](C)Cc1ccccc1O	CN(C)Cc1ccccc1O,C[NH+](C)Cc1ccccc1[O-]	mol11073	CN(C)Cc1ccccc1O
11.055	AttenGpKa training set	0	-1	CN(C)Cc1ccccc1O,C[NH+](C)Cc1ccccc1[O-]	CN(C)Cc1ccccc1[O-]	mol11073	CN(C)Cc1ccccc1O
8.88	AttenGpKa training set	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	AttenGpKa training set	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
9.51	AttenGpKa training set	1	0	[NH3+]CCCc1ccccc1O	NCCCc1ccccc1O,[NH3+]CCCc1ccccc1[O-]	mol11072	NCCCc1ccccc1O
5.65	AttenGpKa training set	0	-1	CC1=CC(=O)C(C)=C(O)C1=O	[CH2-]C1=C(O)C(=O)C(C)=CC1=O,[CH2-]C1=CC(=O)C(C)=C(O)C1=O,CC1=CC(=O)C(C)=C([O-])C1=O	mol30526	CC1=CC(=O)C(C)=C(O)C1=O
7.38	AttenGpKa training set	0	-1	COc1cc(C=O)ccc1O	COc1cc(C=O)ccc1[O-]	mol10404	COc1cc(C=O)ccc1O
7.71	AttenGpKa training set	0	-1	CC(=O)c1ccc(O)cc1O	CC(=O)c1ccc([O-])cc1O,CC(=O)c1ccc(O)cc1[O-]	mol10402	CC(=O)c1ccc(O)cc1O
11.76	AttenGpKa training set	-1	-2	CC(=O)c1ccc([O-])cc1O,CC(=O)c1ccc(O)cc1[O-]	CC(=O)c1ccc([O-])cc1[O-]	mol10402	CC(=O)c1ccc(O)cc1O
9.786	AttenGpKa training set	0	-1	COC(=O)c1ccccc1O	COC(=O)c1ccccc1[O-]	mol2333	COC(=O)c1ccccc1O
9.01	AttenGpKa training set	0	-1	CC(=O)Oc1ccccc1O	CC(=O)Oc1ccccc1[O-]	mol30528	CC(=O)Oc1ccccc1O
9.18	AttenGpKa training set	0	-1	COC(=O)c1cccc(O)c1	COC(=O)c1cccc([O-])c1	mol30529	COC(=O)c1cccc(O)c1
12.35	AttenGpKa training set	-1	-2	CC(=O)c1c([O-])cccc1O	CC(=O)c1c([O-])cccc1[O-]	mol10403	CC(=O)c1c(O)cccc1O
7.94	AttenGpKa training set	0	-1	CC(=O)c1c(O)cccc1O	CC(=O)c1c([O-])cccc1O	mol10403	CC(=O)c1c(O)cccc1O
8.346666667	AttenGpKa training set	0	-1	COC(=O)c1ccc(O)cc1	COC(=O)c1ccc([O-])cc1	mol14117	COC(=O)c1ccc(O)cc1
12.0	AttenGpKa training set	-1	-2	CC(=O)c1cc([O-])ccc1O,CC(=O)c1cc(O)ccc1[O-],[CH2-]C(=O)c1cc(O)ccc1O	CC(=O)c1cc([O-])ccc1[O-],[CH2-]C(=O)c1cc(O)ccc1[O-],[CH2-]C(=O)c1cc([O-])ccc1O	mol30530	CC(=O)c1cc(O)ccc1O
8.013333333	AttenGpKa training set	0	-1	COc1cccc(C=O)c1O	COc1cccc(C=O)c1[O-]	mol14125	COc1cccc(C=O)c1O
8.876666667	AttenGpKa training set	0	-1	COc1ccc(C=O)cc1O	COc1ccc(C=O)cc1[O-]	mol14129	COc1ccc(C=O)cc1O
5.22	AttenGpKa training set	0	-1	CC1=C(C)C(=O)C(O)=CC1=O	[CH2-]C1=C(C)C(=O)C=C(O)C1=O,[CH2-]C1=C(C)C(=O)C(O)=CC1=O,CC1=C(C)C(=O)C([O-])=CC1=O	mol30531	CC1=C(C)C(=O)C(O)=CC1=O
13.1	AttenGpKa training set	-1	-2	CC(=O)c1cccc(O)c1[O-],CC(=O)c1cccc([O-])c1O	CC(=O)c1cccc([O-])c1[O-]	mol10401	CC(=O)c1cccc(O)c1O
9.0	AttenGpKa training set	0	-1	CC(=O)c1cccc(O)c1O	CC(=O)c1cccc(O)c1[O-],CC(=O)c1cccc([O-])c1O	mol10401	CC(=O)c1cccc(O)c1O
5.9	AttenGpKa training set	0	-1	CC1=CC(=O)C(O)=C(C)C1=O	[CH2-]C1=CC(=O)C(O)=C(C)C1=O,[CH2-]C1=C(O)C(=O)C=C(C)C1=O,CC1=CC(=O)C([O-])=C(C)C1=O	mol30532	CC1=CC(=O)C(O)=C(C)C1=O
9.11	AttenGpKa training set	0	-1	NC(=O)c1ccc([NH3+])cc1[O-],NC(=O)c1ccc(N)cc1O	NC(=O)c1ccc(N)cc1[O-]	mol14155	NC(=O)c1ccc(N)cc1O
12.9	AttenGpKa training set	-1	-2	Cc1cc([O-])c(C)c(C)c1O,Cc1cc(O)c(C)c(C)c1[O-]	Cc1cc([O-])c(C)c(C)c1[O-]	mol30534	Cc1cc(O)c(C)c(C)c1O
11.375	AttenGpKa training set	-1	-2	Cc1cc([O-])c(C)c(C)c1O,Cc1cc(O)c(C)c(C)c1[O-]	Cc1cc([O-])c(C)c(C)c1[O-]	mol30534	Cc1cc(O)c(C)c(C)c1O
10.27	AttenGpKa training set	0	-1	CCCOc1ccc(O)cc1	CCCOc1ccc([O-])cc1	mol14099	CCCOc1ccc(O)cc1
10.63	AttenGpKa training set	0	-1	COc1cc(C)c(O)c(C)c1	COc1cc(C)c([O-])c(C)c1	mol10905	COc1cc(C)c(O)c(C)c1
8.26	AttenGpKa training set	1	0	C[N+](C)(C)c1ccc(O)cc1	C[N+](C)(C)c1ccc([O-])cc1	mol1840	C[N+](C)(C)c1ccc(O)cc1
7.43	AttenGpKa training set	1	0	C[N+](C)(C)c1ccccc1O	C[N+](C)(C)c1ccccc1[O-]	mol11089	C[N+](C)(C)c1ccccc1O
8.01	AttenGpKa training set	1	0	C[N+](C)(C)c1cccc(O)c1	C[N+](C)(C)c1cccc([O-])c1	mol1831	C[N+](C)(C)c1cccc(O)c1
8.68	AttenGpKa training set	0	-1	O/N=C/c1ccc(O)c(O)c1,[O-]c1ccc(/C=[NH+]/O)cc1O,[O-]c1cc(/C=[NH+]/O)ccc1O	[O-]c1ccc(/C=N/O)cc1O,[O-]c1ccc(/C=[NH+]/O)cc1[O-],[O-]c1cc(/C=N/O)ccc1O,[O-]/N=C/c1ccc(O)c(O)c1	mol30535	O/N=C/c1ccc(O)c(O)c1
8.59	AttenGpKa training set	0	-1	Cc1ccc([N+](=O)[O-])cc1O	Cc1ccc([N+](=O)[O-])cc1[O-]	mol741	Cc1ccc([N+](=O)[O-])cc1O
7.65	AttenGpKa training set	0	-1	Cc1cc(O)ccc1[N+](=O)[O-]	Cc1cc([O-])ccc1[N+](=O)[O-]	mol14268	Cc1cc(O)ccc1[N+](=O)[O-]
8.62	AttenGpKa training set	0	-1	Cc1ccc(O)cc1[N+](=O)[O-]	Cc1ccc([O-])cc1[N+](=O)[O-]	mol10153	Cc1ccc(O)cc1[N+](=O)[O-]
7.4	AttenGpKa training set	0	-1	Cc1ccc(O)c([N+](=O)[O-])c1	Cc1ccc([O-])c([N+](=O)[O-])c1	mol742	Cc1ccc(O)c([N+](=O)[O-])c1
7.25	AttenGpKa training set	0	-1	Cc1ccc([N+](=O)[O-])c(O)c1	Cc1ccc([N+](=O)[O-])c([O-])c1	mol2013	Cc1ccc([N+](=O)[O-])c(O)c1
8.6	AttenGpKa training set	1	0	[NH3+]CCc1cccc(O)c1O	[NH3+]CCc1cccc(O)c1[O-],NCCc1cccc(O)c1O,[NH3+]CCc1cccc([O-])c1O	mol10679	NCCc1cccc(O)c1O
2.62	AttenGpKa training set	1	0	[NH3+]c1cc([N+](=O)[O-])ccc1O	[NH3+]c1cc([N+](=O)[O-])ccc1[O-],Nc1cc([N+](=O)[O-])ccc1O	mol17651	Nc1cc([N+](=O)[O-])ccc1O
7.07	AttenGpKa training set	0	-1	[NH3+]c1cc([N+](=O)[O-])ccc1[O-],Nc1cc([N+](=O)[O-])ccc1O	Nc1cc([N+](=O)[O-])ccc1[O-]	mol17651	Nc1cc([N+](=O)[O-])ccc1O
3.6	AttenGpKa training set	1	0	[NH3+]c1ccc(O)c([N+](=O)[O-])c1	[NH3+]c1ccc([O-])c([N+](=O)[O-])c1,Nc1ccc(O)c([N+](=O)[O-])c1	mol6049	Nc1ccc(O)c([N+](=O)[O-])c1
7.7	AttenGpKa training set	0	-1	[NH3+]c1ccc([O-])c([N+](=O)[O-])c1,Nc1ccc(O)c([N+](=O)[O-])c1	Nc1ccc([O-])c([N+](=O)[O-])c1	mol6049	Nc1ccc(O)c([N+](=O)[O-])c1
9.85	AttenGpKa training set	0	-1	CC(=O)c1cc(F)ccc1O	[CH2-]C(=O)c1cc(F)ccc1O,CC(=O)c1cc(F)ccc1[O-]	mol30536	CC(=O)c1cc(F)ccc1O
10.3	AttenGpKa training set	0	-1	COc1cc(O)cc(C)c1O	COc1cc(O)cc(C)c1[O-],COc1cc([O-])cc(C)c1O	mol30538	COc1cc(O)cc(C)c1O
10.3	AttenGpKa training set	0	-1	COc1c(O)ccc(O)c1C	COc1c([O-])ccc(O)c1C,COc1c(O)ccc([O-])c1C	mol30539	COc1c(O)ccc(O)c1C
9.35	AttenGpKa training set	0	-1	COc1cc(O)cc(OC)c1	COc1cc([O-])cc(OC)c1	mol1771	COc1cc(O)cc(OC)c1
9.87	AttenGpKa training set	0	-1	Cc1cc(O)c(C)c(O)c1O	Cc1cc([O-])c(C)c(O)c1O,Cc1cc(O)c(C)c(O)c1[O-],Cc1cc(O)c(C)c([O-])c1O	mol30540	Cc1cc(O)c(C)c(O)c1O
12.8	AttenGpKa training set	-2	-3	Cc1cc([O-])c(C)c(O)c1[O-],Cc1cc(O)c(C)c([O-])c1[O-],Cc1cc([O-])c(C)c([O-])c1O	Cc1cc([O-])c(C)c([O-])c1[O-]	mol30540	Cc1cc(O)c(C)c(O)c1O
10.7	AttenGpKa training set	-1	-2	COc1cc([O-])c(C)cc1O,COc1cc(O)c(C)cc1[O-]	COc1cc([O-])c(C)cc1[O-]	mol30541	COc1cc(O)c(C)cc1O
9.66	AttenGpKa training set	0	-1	OCc1cccc(CO)c1O	[O-]c1c(CO)cccc1CO	mol14124	OCc1cccc(CO)c1O
10.3	AttenGpKa training set	-1	-2	Cc1cc(O)c([O-])c(C)c1O,Cc1cc([O-])c(O)c(C)c1O,Cc1cc(O)c(O)c(C)c1[O-]	Cc1cc([O-])c([O-])c(C)c1O,Cc1cc([O-])c(O)c(C)c1[O-],Cc1cc(O)c([O-])c(C)c1[O-]	mol30542	Cc1cc(O)c(O)c(C)c1O
10.0	AttenGpKa training set	0	-1	Cc1c(O)cc(O)c(O)c1C	Cc1c(O)cc(O)c([O-])c1C,Cc1c(O)cc([O-])c(O)c1C,Cc1c([O-])cc(O)c(O)c1C	mol30543	Cc1c(O)cc(O)c(O)c1C
9.77	AttenGpKa training set	0	-1	OCc1ccc(O)c(CO)c1	[O-]c1ccc(CO)cc1CO	mol10439	OCc1ccc(O)c(CO)c1
10.11	AttenGpKa training set	-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
7.47	AttenGpKa training set	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
9.46	AttenGpKa training set	-1	-2	O=[N+]([O-])c1c([O-])cccc1O	O=[N+]([O-])c1c([O-])cccc1[O-]	mol9654	O=[N+]([O-])c1c(O)cccc1O
6.37	AttenGpKa training set	0	-1	O=[N+]([O-])c1c(O)cccc1O	O=[N+]([O-])c1c([O-])cccc1O	mol9654	O=[N+]([O-])c1c(O)cccc1O
9.37	AttenGpKa training set	-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
6.15	AttenGpKa training set	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
6.8975	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(O)c(O)c1	O=[N+]([O-])c1ccc(O)c([O-])c1,O=[N+]([O-])c1ccc([O-])c(O)c1	mol9653	O=[N+]([O-])c1ccc(O)c(O)c1
11.03	AttenGpKa training set	-1	-2	O=[N+]([O-])c1ccc(O)c([O-])c1,O=[N+]([O-])c1ccc([O-])c(O)c1	O=[N+]([O-])c1ccc([O-])c([O-])c1	mol9653	O=[N+]([O-])c1ccc(O)c(O)c1
11.48666667	AttenGpKa training set	-1	-2	O=[N+]([O-])c1cccc([O-])c1O,O=[N+]([O-])c1cccc(O)c1[O-]	O=[N+]([O-])c1cccc([O-])c1[O-]	mol9652	O=[N+]([O-])c1cccc(O)c1O
6.6525	AttenGpKa training set	0	-1	O=[N+]([O-])c1cccc(O)c1O	O=[N+]([O-])c1cccc([O-])c1O,O=[N+]([O-])c1cccc(O)c1[O-]	mol9652	O=[N+]([O-])c1cccc(O)c1O
9.24	AttenGpKa training set	-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
6.59	AttenGpKa training set	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
7.67	AttenGpKa training set	1	0	C[S+](C)c1cccc(O)c1	C[S+](C)c1cccc([O-])c1	mol10675	C[S+](C)c1cccc(O)c1
7.3	AttenGpKa training set	1	0	C[S+](C)c1ccc(O)cc1	C[S+](C)c1ccc([O-])cc1	mol10676	C[S+](C)c1ccc(O)cc1
7.4	AttenGpKa training set	0	-1	O=Cc1cc(Cl)ccc1O	O=Cc1cc(Cl)ccc1[O-]	mol10062	O=Cc1cc(Cl)ccc1O
8.71	AttenGpKa training set	0	-1	C[S@@+]([O-])c1cccc(O)c1	C[S@@+]([O-])c1cccc([O-])c1	mol10188	C[S+]([O-])c1cccc(O)c1
8.25	AttenGpKa training set	0	-1	C[S@@+]([O-])c1ccc(O)cc1	C[S@@+]([O-])c1ccc([O-])cc1	mol10189	C[S+]([O-])c1ccc(O)cc1
8.85	AttenGpKa training set	0	-1	Cc1cc(O)c(Cl)cc1C	Cc1cc([O-])c(Cl)cc1C	mol10627	Cc1cc(O)c(Cl)cc1C
10.34	AttenGpKa training set	0	-1	Cc1cc(O)cc(C)c1Cl	Cc1cc([O-])cc(C)c1Cl	mol2015	Cc1cc(O)cc(C)c1Cl
6.07	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(F)cc1O	O=[N+]([O-])c1ccc(F)cc1[O-]	mol735	O=[N+]([O-])c1ccc(F)cc1O
2.8	AttenGpKa training set	1	0	[NH3+]c1ccc(O)c2ccccc12	Nc1ccc(O)c2ccccc12,[NH3+]c1ccc([O-])c2ccccc12	mol30546	Nc1ccc(O)c2ccccc12
4.0	AttenGpKa training set	1	0	[NH3+]c1ccc2ccccc2c1O	Nc1ccc2ccccc2c1O,[NH3+]c1ccc2ccccc2c1[O-]	mol30547	Nc1ccc2ccccc2c1O
4.0	AttenGpKa training set	1	0	[NH3+]c1c(O)ccc2ccccc12	[NH3+]c1c([O-])ccc2ccccc12,Nc1c(O)ccc2ccccc12	mol30548	Nc1c(O)ccc2ccccc12
9.1	AttenGpKa training set	0	-1	[NH3+]c1cc2ccccc2cc1[O-],Nc1cc2ccccc2cc1O	Nc1cc2ccccc2cc1[O-]	mol12823	Nc1cc2ccccc2cc1O
4.0	AttenGpKa training set	1	0	[NH3+]c1cc2ccccc2cc1O	[NH3+]c1cc2ccccc2cc1[O-],Nc1cc2ccccc2cc1O	mol12823	Nc1cc2ccccc2cc1O
10.0	AttenGpKa training set	0	-1	Nc1ccc2cccc(O)c2c1,[NH3+]c1ccc2cccc([O-])c2c1	Nc1ccc2cccc([O-])c2c1	mol30549	Nc1ccc2cccc(O)c2c1
3.4	AttenGpKa training set	1	0	[NH3+]c1ccc2cccc(O)c2c1	Nc1ccc2cccc(O)c2c1,[NH3+]c1ccc2cccc([O-])c2c1	mol30549	Nc1ccc2cccc(O)c2c1
8.81	AttenGpKa training set	0	-1	Oc1cc2ccccc2cc1O	[O-]c1cc2ccccc2cc1O	mol11181	Oc1cc2ccccc2cc1O
12.6	AttenGpKa training set	-1	-2	[O-]c1cc2ccccc2cc1O	[O-]c1cc2ccccc2cc1[O-]	mol11181	Oc1cc2ccccc2cc1O
9.335	AttenGpKa training set	0	-1	Oc1ccc(O)c2ccccc12	[O-]c1ccc(O)c2ccccc12	mol2469	Oc1ccc(O)c2ccccc12
11.065	AttenGpKa training set	-1	-2	[O-]c1ccc(O)c2ccccc12	[O-]c1ccc([O-])c2ccccc12	mol2469	Oc1ccc(O)c2ccccc12
10.6	AttenGpKa training set	0	-1	[O-]c1ccccc1-c1c[nH]c[nH+]1,Oc1ccccc1-c1c[nH]cn1	Oc1ccccc1-c1c[n-]cn1,[O-]c1ccccc1-c1c[nH]cn1	mol30550	Oc1ccccc1-c1c[nH]cn1
7.54	AttenGpKa training set	0	-1	CC(=O)c1cc(C#N)ccc1O,CC(=O)c1cc(C#[NH+])ccc1[O-]	CC(=O)c1cc(C#N)ccc1[O-],[CH2-]C(=O)c1cc(C#N)ccc1O	mol30551	CC(=O)c1cc(C#N)ccc1O
7.705	AttenGpKa training set	0	-1	Oc1cccc(Cl)c1Cl	[O-]c1cccc(Cl)c1Cl	mol725	Oc1cccc(Cl)c1Cl
7.875	AttenGpKa training set	0	-1	Oc1ccc(Cl)cc1Cl	[O-]c1ccc(Cl)cc1Cl	mol1844	Oc1ccc(Cl)cc1Cl
7.51	AttenGpKa training set	0	-1	Oc1cc(Cl)ccc1Cl	[O-]c1cc(Cl)ccc1Cl	mol2010	Oc1cc(Cl)ccc1Cl
6.77	AttenGpKa training set	0	-1	Oc1c(Cl)cccc1Cl	[O-]c1c(Cl)cccc1Cl	mol2327	Oc1c(Cl)cccc1Cl
8.6	AttenGpKa training set	0	-1	Oc1ccc(Cl)c(Cl)c1	[O-]c1ccc(Cl)c(Cl)c1	mol726	Oc1ccc(Cl)c(Cl)c1
8.18	AttenGpKa training set	0	-1	Oc1cc(Cl)cc(Cl)c1	[O-]c1cc(Cl)cc(Cl)c1	mol2328	Oc1cc(Cl)cc(Cl)c1
7.94	AttenGpKa training set	0	-1	O=C1CCCc2cc(O)ccc21	O=C1CCCc2cc([O-])ccc21	mol11200	O=C1CCCc2cc(O)ccc21
11.31	AttenGpKa training set	0	-1	O=C1CCCc2cccc(O)c21	O=C1CCCc2cccc([O-])c21	mol11201	O=C1CCCc2cccc(O)c21
10.58	AttenGpKa training set	0	-1	Oc1ccccc1C1CCCC1	[O-]c1ccccc1C1CCCC1	mol30553	Oc1ccccc1C1CCCC1
10.31	AttenGpKa training set	0	-1	Oc1ccc(C2CCCC2)cc1	[O-]c1ccc(C2CCCC2)cc1	mol30554	Oc1ccc(C2CCCC2)cc1
14.5	AttenGpKa training set	0	-1	CC/N=C(\C)c1ccccc1O,CC/[NH+]=C(\C)c1ccccc1[O-]	CC/N=C(\C)c1ccccc1[O-]	mol30555	CC/N=C(\C)c1ccccc1O
4.7	AttenGpKa training set	1	0	CC/[NH+]=C(\C)c1ccccc1O	CC/N=C(\C)c1ccccc1O,CC/[NH+]=C(\C)c1ccccc1[O-]	mol30555	CC/N=C(\C)c1ccccc1O
11.1	AttenGpKa training set	-1	-2	CC/N=C\c1ccc(S(=O)(=O)[O-])cc1O,CC/[NH+]=C\c1ccc(S(=O)(=O)[O-])cc1[O-],CC/N=C\c1ccc(S(=O)(=O)O)cc1[O-]	CC/N=C\c1ccc(S(=O)(=O)[O-])cc1[O-]	mol30556	CC/N=C/c1ccc(S(=O)(=O)O)cc1O
3.79	AttenGpKa training set	0	-1	CC/[NH+]=C\c1ccc(S(=O)(=O)O)cc1[O-],CC/[NH+]=C\c1ccc(S(=O)(=O)[O-])cc1O,CC/N=C\c1ccc(S(=O)(=O)O)cc1O	CC/N=C\c1ccc(S(=O)(=O)[O-])cc1O,CC/[NH+]=C\c1ccc(S(=O)(=O)[O-])cc1[O-],CC/N=C\c1ccc(S(=O)(=O)O)cc1[O-]	mol30556	CC/N=C/c1ccc(S(=O)(=O)O)cc1O
8.34	AttenGpKa training set	0	-1	CC(=O)c1cc(C)c(O)c(C)c1	CC(=O)c1cc(C)c([O-])c(C)c1	mol11212	CC(=O)c1cc(C)c(O)c(C)c1
9.97	AttenGpKa training set	0	-1	C=CCc1ccc(O)c(OC)c1	C=CCc1ccc([O-])c(OC)c1	mol1899	C=CCc1ccc(O)c(OC)c1
10.3	AttenGpKa training set	0	-1	CCC(C)(C)c1ccc(O)cc1	CCC(C)(C)c1ccc([O-])cc1	mol30557	CCC(C)(C)c1ccc(O)cc1
11.52	AttenGpKa training set	0	-1	Cc1ccc(C(C)(C)C)c(O)c1	Cc1ccc(C(C)(C)C)c([O-])c1	mol30558	Cc1ccc(C(C)(C)C)c(O)c1
10.59	AttenGpKa training set	0	-1	Cc1cc(O)c(C(C)C)cc1C	Cc1cc([O-])c(C(C)C)cc1C	mol11529	Cc1cc(O)c(C(C)C)cc1C
10.44	AttenGpKa training set	0	-1	Cc1ccc(O)c(C(C)(C)C)c1	Cc1ccc([O-])c(C(C)(C)C)c1	mol762	Cc1ccc(O)c(C(C)(C)C)c1
10.48	AttenGpKa training set	0	-1	CCc1ccc(C(C)C)c(O)c1	CCc1ccc(C(C)C)c([O-])c1	mol30559	CCc1ccc(C(C)C)c(O)c1
10.49	AttenGpKa training set	0	-1	CC(C)(C)Cc1ccc(O)cc1	CC(C)(C)Cc1ccc([O-])cc1	mol12534	CC(C)(C)Cc1ccc(O)cc1
10.69	AttenGpKa training set	0	-1	CC(C)(C)Cc1ccccc1O	CC(C)(C)Cc1ccccc1[O-]	mol11533	CC(C)(C)Cc1ccccc1O
8.0	AttenGpKa training set	0	-1	CN(C)C(=O)c1ccccc1O	CN(C)C(=O)c1ccccc1[O-]	mol30561	CN(C)C(=O)c1ccccc1O
8.7	AttenGpKa training set	1	0	Cc1ccc(O)c(C[NH+](C)C)c1	Cc1ccc([O-])c(C[NH+](C)C)c1,Cc1ccc(O)c(CN(C)C)c1	mol11406	Cc1ccc(O)c(CN(C)C)c1
11.49	AttenGpKa training set	0	-1	Cc1ccc([O-])c(C[NH+](C)C)c1,Cc1ccc(O)c(CN(C)C)c1	Cc1ccc([O-])c(CN(C)C)c1	mol11406	Cc1ccc(O)c(CN(C)C)c1
8.75	AttenGpKa training set	1	0	C[NH+](C)CCc1ccccc1O	CN(C)CCc1ccccc1O,C[NH+](C)CCc1ccccc1[O-]	mol11404	CN(C)CCc1ccccc1O
9.24	AttenGpKa training set	0	-1	CN(C)CCc1cccc(O)c1,C[NH+](C)CCc1cccc([O-])c1	CN(C)CCc1cccc([O-])c1	mol11405	CN(C)CCc1cccc(O)c1
8.3	AttenGpKa training set	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
5.56	AttenGpKa training set	0	-1	Oc1c(F)cc(F)c(F)c1F	[O-]c1c(F)cc(F)c(F)c1F	mol30562	Oc1c(F)cc(F)c(F)c1F
5.6	AttenGpKa training set	0	-1	Oc1c(F)c(F)cc(F)c1F	[O-]c1c(F)c(F)cc(F)c1F	mol30563	Oc1c(F)c(F)cc(F)c1F
10.5	AttenGpKa training set	0	-1	COc1ccc(O)c(C(C)=O)c1	[CH2-]C(=O)c1cc(OC)ccc1O,COc1ccc([O-])c(C(C)=O)c1	mol30564	COc1ccc(O)c(C(C)=O)c1
6.26	AttenGpKa training set	0	-1	CC1=C(C)C(=O)C(O)=C(C)C1=O	CC1=C(C)C(=O)C([O-])=C(C)C1=O,[CH2-]C1=C(C)C(=O)C(C)=C(O)C1=O,[CH2-]C1=C(O)C(=O)C(C)=C(C)C1=O,[CH2-]C1=C(C)C(=O)C(O)=C(C)C1=O	mol30565	CC1=C(C)C(=O)C(O)=C(C)C1=O
8.5	AttenGpKa training set	0	-1	CCOC(=O)c1ccc(O)cc1	CCOC(=O)c1ccc([O-])cc1	mol751	CCOC(=O)c1ccc(O)cc1
9.12	AttenGpKa training set	0	-1	CCOC(=O)c1cccc(O)c1	CCOC(=O)c1cccc([O-])c1	mol10885	CCOC(=O)c1cccc(O)c1
10.07	AttenGpKa training set	0	-1	CCOC(=O)c1ccccc1O	CCOC(=O)c1ccccc1[O-]	mol10884	CCOC(=O)c1ccccc1O
10.01	AttenGpKa training set	0	-1	COc1ccc(C(C)=O)c(O)c1	[CH2-]C(=O)c1ccc(OC)cc1O,COc1ccc(C(C)=O)c([O-])c1	mol30566	COc1ccc(C(C)=O)c(O)c1
9.74	AttenGpKa training set	0	-1	C[Si](C)(C)c1ccc(O)cc1	C[Si](C)(C)c1ccc([O-])cc1	mol20694	C[Si](C)(C)c1ccc(O)cc1
10.01	AttenGpKa training set	0	-1	C[Si](C)(C)c1cccc(O)c1	C[Si](C)(C)c1cccc([O-])c1	mol30567	C[Si](C)(C)c1cccc(O)c1
12.95	AttenGpKa training set	-1	-2	Cc1c(C)c(O)c(C)c(C)c1[O-]	Cc1c(C)c([O-])c(C)c(C)c1[O-]	mol1903	Cc1c(C)c(O)c(C)c(C)c1O
11.68666667	AttenGpKa training set	-1	-2	Cc1c(C)c(O)c(C)c(C)c1[O-]	Cc1c(C)c([O-])c(C)c(C)c1[O-]	mol1903	Cc1c(C)c(O)c(C)c(C)c1O
10.24	AttenGpKa training set	0	-1	CCCCOc1ccc(O)cc1	CCCCOc1ccc([O-])cc1	mol12520	CCCCOc1ccc(O)cc1
13.6	AttenGpKa training set	-1	-2	CC(C)(C)c1cc(O)ccc1[O-],CC(C)(C)c1cc([O-])ccc1O	CC(C)(C)c1cc([O-])ccc1[O-]	mol30568	CC(C)(C)c1cc(O)ccc1O
10.7	AttenGpKa training set	0	-1	CC(C)(C)c1cc(O)ccc1O	CC(C)(C)c1cc(O)ccc1[O-],CC(C)(C)c1cc([O-])ccc1O	mol30568	CC(C)(C)c1cc(O)ccc1O
9.53	AttenGpKa training set	0	-1	CC(C)(C)c1ccc(O)c(O)c1	CC(C)(C)c1ccc([O-])c(O)c1,CC(C)(C)c1ccc(O)c([O-])c1	mol30569	CC(C)(C)c1ccc(O)c(O)c1
14.0	AttenGpKa training set	-1	-2	CC(C)(C)c1ccc([O-])c(O)c1,CC(C)(C)c1ccc(O)c([O-])c1	CC(C)(C)c1ccc([O-])c([O-])c1	mol30569	CC(C)(C)c1ccc(O)c(O)c1
11.2	AttenGpKa training set	-1	-2	Cc1cc([O-])c(C(C)C)cc1O,Cc1cc(O)c(C(C)C)cc1[O-]	Cc1cc([O-])c(C(C)C)cc1[O-]	mol30570	Cc1cc(O)c(C(C)C)cc1O
7.0	AttenGpKa training set	2	1	Cc1cc(C[NH3+])c(O)c(C[NH3+])c1	Cc1cc(CN)c(O)c(C[NH3+])c1,Cc1cc(C[NH3+])c([O-])c(C[NH3+])c1	mol12618	Cc1cc(CN)c(O)c(CN)c1
9.7	AttenGpKa training set	2	1	Cc1cc(C[NH3+])c(O)c(C[NH3+])c1	Cc1cc(CN)c(O)c(C[NH3+])c1,Cc1cc(C[NH3+])c([O-])c(C[NH3+])c1	mol12618	Cc1cc(CN)c(O)c(CN)c1
8.74	AttenGpKa training set	1	0	C[N+](C)(C)Cc1ccccc1O	C[N+](C)(C)Cc1ccccc1[O-]	mol11475	C[N+](C)(C)Cc1ccccc1O
8.89	AttenGpKa training set	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	AttenGpKa training set	1	0	C[N+](C)(C)Cc1ccc(O)cc1	C[N+](C)(C)Cc1ccc([O-])cc1	mol11477	C[N+](C)(C)Cc1ccc(O)cc1
8.34	AttenGpKa training set	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	AttenGpKa training set	1	0	Cc1ccc(O)cc1[N+](C)(C)C	Cc1ccc([O-])cc1[N+](C)(C)C	mol11474	Cc1ccc(O)cc1[N+](C)(C)C
5.41	AttenGpKa training set	0	-1	O=Cc1cccc([N+](=O)[O-])c1O	O=Cc1cccc([N+](=O)[O-])c1[O-]	mol10084	O=Cc1cccc([N+](=O)[O-])c1O
6.0	AttenGpKa training set	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
5.51	AttenGpKa training set	0	-1	O=Cc1cc([N+](=O)[O-])ccc1O	O=Cc1cc([N+](=O)[O-])ccc1[O-]	mol10085	O=Cc1cc([N+](=O)[O-])ccc1O
4.58	AttenGpKa training set	0	-1	O=Cc1ccc(O)c([N+](=O)[O-])c1	O=Cc1ccc([O-])c([N+](=O)[O-])c1	mol30572	O=Cc1ccc(O)c([N+](=O)[O-])c1
7.19	AttenGpKa training set	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
8.25	AttenGpKa training set	0	-1	Cc1cc(O)cc(C)c1[N+](=O)[O-]	Cc1cc([O-])cc(C)c1[N+](=O)[O-]	mol1433	Cc1cc(O)cc(C)c1[N+](=O)[O-]
8.01	AttenGpKa training set	1	0	C[NH+](C)Cc1cccc(O)c1O	C[NH+](C)Cc1cccc(O)c1[O-],CN(C)Cc1cccc(O)c1O,C[NH+](C)Cc1cccc([O-])c1O	mol11079	CN(C)Cc1cccc(O)c1O
8.88	AttenGpKa training set	0	-1	CC(=O)Sc1ccc(O)cc1	CC(=O)Sc1ccc([O-])cc1	mol10602	CC(=O)Sc1ccc(O)cc1
11.73	AttenGpKa training set	-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
8.02	AttenGpKa training set	0	-1	COC(=O)c1ccc(O)cc1O	COC(=O)c1ccc(O)cc1[O-],COC(=O)c1ccc([O-])cc1O	mol10421	COC(=O)c1ccc(O)cc1O
13.04	AttenGpKa training set	-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
8.18	AttenGpKa training set	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
10.66	AttenGpKa training set	-1	-2	COC(=O)c1cc([O-])cc(O)c1	COC(=O)c1cc([O-])cc([O-])c1	mol10425	COC(=O)c1cc(O)cc(O)c1
8.71	AttenGpKa training set	0	-1	COC(=O)c1cc(O)cc(O)c1	COC(=O)c1cc([O-])cc(O)c1	mol10425	COC(=O)c1cc(O)cc(O)c1
12.02	AttenGpKa training set	-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
9.63	AttenGpKa training set	0	-1	COC(=O)c1cc(O)ccc1O	COC(=O)c1cc([O-])ccc1O,COC(=O)c1cc(O)ccc1[O-]	mol10422	COC(=O)c1cc(O)ccc1O
11.56	AttenGpKa training set	-1	-2	COC(=O)c1c([O-])cccc1O	COC(=O)c1c([O-])cccc1[O-]	mol10423	COC(=O)c1c(O)cccc1O
8.96	AttenGpKa training set	0	-1	COC(=O)c1c(O)cccc1O	COC(=O)c1c([O-])cccc1O	mol10423	COC(=O)c1c(O)cccc1O
12.94	AttenGpKa training set	-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
9.1	AttenGpKa training set	0	-1	COC(=O)c1cccc(O)c1O	COC(=O)c1cccc(O)c1[O-],COC(=O)c1cccc([O-])c1O	mol10420	COC(=O)c1cccc(O)c1O
8.64	AttenGpKa training set	0	-1	Oc1cccc2c1-c1ccccc1-2	[O-]c1cccc2c1-c1ccccc1-2	mol13969	Oc1cccc2c1-c1ccccc1-2
10.6	AttenGpKa training set	-1	-2	COc1cc([O-])c(C)c(C)c1O,COc1cc(O)c(C)c(C)c1[O-]	COc1cc([O-])c(C)c(C)c1[O-]	mol30573	COc1cc(O)c(C)c(C)c1O
9.9	AttenGpKa training set	0	-1	Cc1c(C)c(O)c(O)c(C)c1O	Cc1c(C)c(O)c([O-])c(C)c1O,Cc1c(C)c(O)c(O)c(C)c1[O-],Cc1c(C)c(O)c(C)c(O)c1[O-]	mol30574	Cc1c(C)c(O)c(O)c(C)c1O
9.92	AttenGpKa training set	0	-1	Cc1cc(CO)c(O)c(CO)c1	Cc1cc(CO)c([O-])c(CO)c1	mol12559	Cc1cc(CO)c(O)c(CO)c1
10.9	AttenGpKa training set	-1	-2	COc1c(C)c([O-])cc(C)c1O,COc1c(C)c(O)cc(C)c1[O-]	COc1c(C)c([O-])cc(C)c1[O-]	mol30575	COc1c(C)c(O)cc(C)c1O
10.7	AttenGpKa training set	-1	-2	COc1c(O)cc(C)c([O-])c1C,COc1c([O-])cc(C)c(O)c1C	COc1c([O-])cc(C)c([O-])c1C	mol30576	COc1c(O)cc(C)c(O)c1C
7.39	AttenGpKa training set	0	-1	COc1ccc(O)c([N+](=O)[O-])c1	COc1ccc([O-])c([N+](=O)[O-])c1	mol2331	COc1ccc(O)c([N+](=O)[O-])c1
6.63	AttenGpKa training set	0	-1	COc1cc([N+](=O)[O-])ccc1O	COc1cc([N+](=O)[O-])ccc1[O-]	mol10161	COc1cc([N+](=O)[O-])ccc1O
6.815	AttenGpKa training set	0	-1	COc1ccc([N+](=O)[O-])c(O)c1	COc1ccc([N+](=O)[O-])c([O-])c1	mol10165	COc1ccc([N+](=O)[O-])c(O)c1
8.68	AttenGpKa training set	0	-1	COc1ccc(O)cc1[N+](=O)[O-]	COc1ccc([O-])cc1[N+](=O)[O-]	mol10166	COc1ccc(O)cc1[N+](=O)[O-]
6.84	AttenGpKa training set	0	-1	COc1cccc([N+](=O)[O-])c1O	COc1cccc([N+](=O)[O-])c1[O-]	mol10163	COc1cccc([N+](=O)[O-])c1O
7.83	AttenGpKa training set	0	-1	COc1c(O)cccc1[N+](=O)[O-]	COc1c([O-])cccc1[N+](=O)[O-]	mol10160	COc1c(O)cccc1[N+](=O)[O-]
8.0	AttenGpKa training set	0	-1	COc1ccc([N+](=O)[O-])cc1O	COc1ccc([N+](=O)[O-])cc1[O-]	mol10162	COc1ccc([N+](=O)[O-])cc1O
6.1	AttenGpKa training set	0	-1	COc1cc(O)ccc1[N+](=O)[O-]	COc1cc([O-])ccc1[N+](=O)[O-]	mol10164	COc1cc(O)ccc1[N+](=O)[O-]
7.6	AttenGpKa training set	1	0	Cc1cc(O)ccc1[S+](C)C	Cc1cc([O-])ccc1[S+](C)C	mol11143	Cc1cc(O)ccc1[S+](C)C
8.01	AttenGpKa training set	1	0	Cc1ccc(O)cc1[S+](C)C	Cc1ccc([O-])cc1[S+](C)C	mol11144	Cc1ccc(O)cc1[S+](C)C
6.39	AttenGpKa training set	0	-1	CC(=O)c1ccc(O)c(Cl)c1	CC(=O)c1ccc([O-])c(Cl)c1,[CH2-]C(=O)c1ccc(O)c(Cl)c1	mol30577	CC(=O)c1ccc(O)c(Cl)c1
9.6	AttenGpKa training set	0	-1	CC(=O)c1cc(Cl)ccc1O	CC(=O)c1cc(Cl)ccc1[O-],[CH2-]C(=O)c1cc(Cl)ccc1O	mol30578	CC(=O)c1cc(Cl)ccc1O
9.46	AttenGpKa training set	0	-1	CC(=O)c1ccc(Cl)cc1O	[CH2-]C(=O)c1ccc(Cl)cc1O,CC(=O)c1ccc(Cl)cc1[O-]	mol30579	CC(=O)c1ccc(Cl)cc1O
3.195	AttenGpKa training set	0	-1	O=C(O)c1ccc(O)c(O)c1O	O=C(O)c1ccc(O)c([O-])c1O,O=C(O)c1ccc([O-])c(O)c1O,O=C([O-])c1ccc(O)c(O)c1O,O=C(O)c1ccc(O)c(O)c1[O-]	mol30580	O=C(O)c1ccc(O)c(O)c1O
8.84	AttenGpKa training set	-1	-2	O=C(O)c1ccc(O)c([O-])c1O,O=C(O)c1ccc([O-])c(O)c1O,O=C([O-])c1ccc(O)c(O)c1O,O=C(O)c1ccc(O)c(O)c1[O-]	O=C(O)c1ccc([O-])c(O)c1[O-],O=C([O-])c1ccc([O-])c(O)c1O,O=C([O-])c1ccc(O)c(O)c1[O-],O=C(O)c1ccc([O-])c([O-])c1O,O=C(O)c1ccc(O)c([O-])c1[O-],O=C([O-])c1ccc(O)c([O-])c1O	mol30580	O=C(O)c1ccc(O)c(O)c1O
12.4	AttenGpKa training set	-2	-3	O=C(O)c1ccc([O-])c(O)c1[O-],O=C([O-])c1ccc([O-])c(O)c1O,O=C([O-])c1ccc(O)c(O)c1[O-],O=C(O)c1ccc([O-])c([O-])c1O,O=C(O)c1ccc(O)c([O-])c1[O-],O=C([O-])c1ccc(O)c([O-])c1O	O=C([O-])c1ccc([O-])c([O-])c1O,O=C([O-])c1ccc([O-])c(O)c1[O-],O=C([O-])c1ccc(O)c([O-])c1[O-],O=C(O)c1ccc([O-])c([O-])c1[O-]	mol30580	O=C(O)c1ccc(O)c(O)c1O
9.8	AttenGpKa training set	0	-1	COc1cc(O)c(OC)cc1O	COc1cc(O)c(OC)cc1[O-]	mol30581	COc1cc(O)c(OC)cc1O
9.6	AttenGpKa training set	0	-1	COc1c(O)ccc(O)c1OC	COc1c([O-])ccc(O)c1OC	mol30582	COc1c(O)ccc(O)c1OC
10.6	AttenGpKa training set	-1	-2	COc1cc([O-])cc(OC)c1O,COc1cc(O)cc(OC)c1[O-]	COc1cc([O-])cc(OC)c1[O-]	mol30583	COc1cc(O)cc(OC)c1O
10.0175	AttenGpKa training set	0	-1	Oc1ccccc1-c1ccccc1	[O-]c1ccccc1-c1ccccc1	mol1869	Oc1ccccc1-c1ccccc1
9.496666667	AttenGpKa training set	0	-1	Oc1ccc(-c2ccccc2)cc1	[O-]c1ccc(-c2ccccc2)cc1	mol1382	Oc1ccc(-c2ccccc2)cc1
9.63	AttenGpKa training set	0	-1	Oc1cccc(-c2ccccc2)c1	[O-]c1cccc(-c2ccccc2)c1	mol2152	Oc1cccc(-c2ccccc2)c1
9.1	AttenGpKa training set	0	-1	[O-]c1ccc(-c2cccc[nH+]2)cc1,Oc1ccc(-c2ccccn2)cc1	[O-]c1ccc(-c2ccccn2)cc1	mol30584	Oc1ccc(-c2ccccn2)cc1
9.14	AttenGpKa training set	0	-1	Oc1ccc(-c2cccnc2)cc1,[O-]c1ccc(-c2ccc[nH+]c2)cc1	[O-]c1ccc(-c2cccnc2)cc1	mol30585	Oc1ccc(-c2cccnc2)cc1
8.385	AttenGpKa training set	0	-1	Oc1ccccc1Br	[O-]c1ccccc1Br	mol2474	Oc1ccccc1Br
9.045	AttenGpKa training set	0	-1	Oc1cccc(Br)c1	[O-]c1cccc(Br)c1	mol2475	Oc1cccc(Br)c1
7.83	AttenGpKa training set	0	-1	CS(=O)(=O)c1ccc(O)cc1	CS(=O)(=O)c1ccc([O-])cc1	mol10200	CS(=O)(=O)c1ccc(O)cc1
8.4	AttenGpKa training set	0	-1	CS(=O)(=O)c1cccc(O)c1	CS(=O)(=O)c1cccc([O-])c1	mol21699	CS(=O)(=O)c1cccc(O)c1
8.73	AttenGpKa training set	0	-1	Oc1ccc(-c2ncccn2)cc1,[O-]c1ccc(-c2nccc[nH+]2)cc1	[O-]c1ccc(-c2ncccn2)cc1	mol30586	Oc1ccc(-c2ncccn2)cc1
5.42	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(O)c(Cl)c1	O=[N+]([O-])c1ccc([O-])c(Cl)c1	mol734	O=[N+]([O-])c1ccc(O)c(Cl)c1
6.49	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(O)cc1Cl	O=[N+]([O-])c1ccc([O-])cc1Cl	mol30587	O=[N+]([O-])c1ccc(O)cc1Cl
7.82	AttenGpKa training set	0	-1	O=[N+]([O-])c1cc(O)ccc1Cl	O=[N+]([O-])c1cc([O-])ccc1Cl	mol30588	O=[N+]([O-])c1cc(O)ccc1Cl
6.46	AttenGpKa training set	0	-1	O=[N+]([O-])c1cc(Cl)ccc1O	O=[N+]([O-])c1cc(Cl)ccc1[O-]	mol9866	O=[N+]([O-])c1cc(Cl)ccc1O
6.05	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(Cl)cc1O	O=[N+]([O-])c1ccc(Cl)cc1[O-]	mol2329	O=[N+]([O-])c1ccc(Cl)cc1O
9.29	AttenGpKa training set	-1	-2	O=S(=O)([O-])c1cccc(O)c1,O=S(=O)(O)c1cccc([O-])c1	O=S(=O)([O-])c1cccc([O-])c1	mol30589	O=S(=O)(O)c1cccc(O)c1
8.886666667	AttenGpKa training set	-1	-2	O=S(=O)([O-])c1ccc(O)cc1,O=S(=O)(O)c1ccc([O-])cc1	O=S(=O)([O-])c1ccc([O-])cc1	mol9706	O=S(=O)(O)c1ccc(O)cc1
-2.19	AttenGpKa training set	0	-1	O=S(=O)(O)c1ccc(O)cc1	O=S(=O)([O-])c1ccc(O)cc1,O=S(=O)(O)c1ccc([O-])cc1	mol9706	O=S(=O)(O)c1ccc(O)cc1
9.57	AttenGpKa training set	-1	-2	O=[S@@](O)c1cc(O)ccc1[O-],O=[S@@]([O-])c1cc(O)ccc1O,O=[S@@](O)c1cc([O-])ccc1O	O=[S@@]([O-])c1cc([O-])ccc1O,O=[S@@](O)c1cc([O-])ccc1[O-],O=[S@@]([O-])c1cc(O)ccc1[O-]	mol30590	O=S(O)c1cc(O)ccc1O
11.9	AttenGpKa training set	-2	-3	O=[S@@]([O-])c1cc([O-])ccc1O,O=[S@@](O)c1cc([O-])ccc1[O-],O=[S@@]([O-])c1cc(O)ccc1[O-]	O=[S@@]([O-])c1cc([O-])ccc1[O-]	mol30590	O=S(O)c1cc(O)ccc1O
9.9	AttenGpKa training set	-2	-3	O=P([O-])([O-])c1ccc(O)cc1,O=P([O-])(O)c1ccc([O-])cc1	O=P([O-])([O-])c1ccc([O-])cc1	mol30591	O=P(O)(O)c1ccc(O)cc1
1.99	AttenGpKa training set	0	-1	O=P(O)(O)c1ccc(O)cc1	O=P(O)(O)c1ccc([O-])cc1,O=P([O-])(O)c1ccc(O)cc1	mol30591	O=P(O)(O)c1ccc(O)cc1
7.25	AttenGpKa training set	-1	-2	O=P(O)(O)c1ccc([O-])cc1,O=P([O-])(O)c1ccc(O)cc1	O=P([O-])([O-])c1ccc(O)cc1,O=P([O-])(O)c1ccc([O-])cc1	mol30591	O=P(O)(O)c1ccc(O)cc1
7.19	AttenGpKa training set	0	-1	Cc1cc(Cl)c(O)c(Cl)c1	Cc1cc(Cl)c([O-])c(Cl)c1	mol2330	Cc1cc(Cl)c(O)c(Cl)c1
7.7	AttenGpKa training set	0	-1	Cc1cc(Cl)cc(Cl)c1O	Cc1cc(Cl)cc(Cl)c1[O-]	mol10103	Cc1cc(Cl)cc(Cl)c1O
9.0	AttenGpKa training set	-1	-2	[O-]c1cc(O)c(O)c2ccccc12,[O-]c1cc(O)c2ccccc2c1O,[O-]c1c(O)cc(O)c2ccccc12	[O-]c1cc(O)c([O-])c2ccccc12,[O-]c1cc([O-])c2ccccc2c1O,[O-]c1cc(O)c2ccccc2c1[O-]	mol30592	Oc1cc(O)c2ccccc2c1O
11.0	AttenGpKa training set	-2	-3	[O-]c1cc(O)c([O-])c2ccccc12,[O-]c1cc([O-])c2ccccc2c1O,[O-]c1cc(O)c2ccccc2c1[O-]	[O-]c1cc([O-])c2ccccc2c1[O-]	mol30592	Oc1cc(O)c2ccccc2c1O
10.3	AttenGpKa training set	0	-1	Oc1ccc(C2CCCCC2)cc1	[O-]c1ccc(C2CCCCC2)cc1	mol30593	Oc1ccc(C2CCCCC2)cc1
10.53	AttenGpKa training set	0	-1	Oc1ccccc1C1CCCCC1	[O-]c1ccccc1C1CCCCC1	mol30594	Oc1ccccc1C1CCCCC1
7.9	AttenGpKa training set	0	-1	Oc1cc(Cl)c(O)cc1Cl	[O-]c1cc(Cl)c(O)cc1Cl	mol30595	Oc1cc(Cl)c(O)cc1Cl
10.0	AttenGpKa training set	-1	-2	[O-]c1cc(Cl)c(O)cc1Cl	[O-]c1cc(Cl)c([O-])cc1Cl	mol30595	Oc1cc(Cl)c(O)cc1Cl
6.95	AttenGpKa training set	0	-1	Oc1ccc(Cl)c(Cl)c1O	[O-]c1ccc(Cl)c(Cl)c1O,[O-]c1c(O)ccc(Cl)c1Cl	mol30596	Oc1ccc(Cl)c(Cl)c1O
8.26	AttenGpKa training set	0	-1	Oc1cc(Cl)c(Cl)cc1O	[O-]c1cc(Cl)c(Cl)cc1O	mol30597	Oc1cc(Cl)c(Cl)cc1O
7.2	AttenGpKa training set	0	-1	Oc1cc(Cl)cc(Cl)c1O	[O-]c1c(O)cc(Cl)cc1Cl,[O-]c1cc(Cl)cc(Cl)c1O	mol30598	Oc1cc(Cl)cc(Cl)c1O
9.99	AttenGpKa training set	-1	-2	[O-]c1c(Cl)cc(O)cc1Cl,[O-]c1cc(Cl)c(O)c(Cl)c1	[O-]c1cc(Cl)c([O-])c(Cl)c1	mol9622	Oc1cc(Cl)c(O)c(Cl)c1
7.315	AttenGpKa training set	0	-1	Oc1cc(Cl)c(O)c(Cl)c1	[O-]c1c(Cl)cc(O)cc1Cl,[O-]c1cc(Cl)c(O)c(Cl)c1	mol9622	Oc1cc(Cl)c(O)c(Cl)c1
9.35	AttenGpKa training set	0	-1	Oc1ccc(OC(F)(F)F)cc1	[O-]c1ccc(OC(F)(F)F)cc1	mol30599	Oc1ccc(OC(F)(F)F)cc1
9.02	AttenGpKa training set	0	-1	Oc1cccc(OC(F)(F)F)c1	[O-]c1cccc(OC(F)(F)F)c1	mol30600	Oc1cccc(OC(F)(F)F)c1
10.5	AttenGpKa training set	0	-1	CCCc1ccc(CCC)c(O)c1	CCCc1ccc(CCC)c([O-])c1	mol30602	CCCc1ccc(CCC)c(O)c1
11.61	AttenGpKa training set	0	-1	Cc1cc(O)c(C(C)(C)C)cc1C	Cc1cc([O-])c(C(C)(C)C)cc1C	mol30603	Cc1cc(O)c(C(C)(C)C)cc1C
10.75	AttenGpKa training set	0	-1	CCCCCCc1ccc(O)cc1	CCCCCCc1ccc([O-])cc1	mol30604	CCCCCCc1ccc(O)cc1
10.89	AttenGpKa training set	0	-1	CC(C)c1cccc(C(C)C)c1O	CC(C)c1cccc(C(C)C)c1[O-]	mol2345	CC(C)c1cccc(C(C)C)c1O
6.5	AttenGpKa training set	0	-1	CC(=O)NC(=O)c1ccccc1O	CC(=O)NC(=O)c1ccccc1[O-],CC(=O)[N-]C(=O)c1ccccc1O	mol30605	CC(=O)NC(=O)c1ccccc1O
8.02	AttenGpKa training set	1	0	CCc1cccc(C[NH+](C)C)c1O	CCc1cccc(C[NH+](C)C)c1[O-],CCc1cccc(CN(C)C)c1O	mol11620	CCc1cccc(CN(C)C)c1O
8.16	AttenGpKa training set	0	-1	CCCOC(=O)c1ccc(O)cc1	CCCOC(=O)c1ccc([O-])cc1	mol13855	CCCOC(=O)c1ccc(O)cc1
5.92	AttenGpKa training set	0	-1	CC1=C(O)C(=O)C(C(C)C)=CC1=O	CC1=C(O)C(=O)C([C-](C)C)=CC1=O,[CH2-]C1=C(O)C(=O)C(C(C)C)=CC1=O,CC1=C([O-])C(=O)C(C(C)C)=CC1=O	mol30607	CC1=C(O)C(=O)C(C(C)C)=CC1=O
6.2	AttenGpKa training set	0	-1	CC1=CC(=O)C(C(C)C)=C(O)C1=O	[CH2-]C1=CC(=O)C(C(C)C)=C(O)C1=O,CC1=CC(=O)C([C-](C)C)=C(O)C1=O,CC1=CC(=O)C(C(C)C)=C([O-])C1=O	mol30608	CC1=CC(=O)C(C(C)C)=C(O)C1=O
10.5	AttenGpKa training set	0	-1	C/[NH+]=C\c1c(CO)cnc(C)c1[O-],C/N=C\c1c(CO)c[nH+]c(C)c1[O-],C/N=C\c1c(CO)cnc(C)c1O	C/N=C\c1c(C[O-])cnc(C)c1O,C/N=C\c1c(CO)cnc(C)c1[O-]	mol30609	C/N=C\c1c(CO)cnc(C)c1O
10.415	AttenGpKa training set	0	-1	CCCCCOc1ccc(O)cc1	CCCCCOc1ccc([O-])cc1	mol13842	CCCCCOc1ccc(O)cc1
8.5	AttenGpKa training set	2	1	COc1c(C[NH3+])cc(C)cc1C[NH3+]	COc1c(CN)cc(C)cc1C[NH3+]	mol13890	COc1c(CN)cc(C)cc1CN
9.2	AttenGpKa training set	1	0	COc1c(CN)cc(C)cc1C[NH3+]	COc1c(CN)cc(C)cc1CN	mol13890	COc1c(CN)cc(C)cc1CN
9.57	AttenGpKa training set	1	0	C[N+](C)(C)CCc1ccccc1O	C[N+](C)(C)CCc1ccccc1[O-]	mol768	C[N+](C)(C)CCc1ccccc1O
9.43	AttenGpKa training set	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	AttenGpKa training set	1	0	C[N+](C)(C)CCc1ccc(O)cc1	C[N+](C)(C)CCc1ccc([O-])cc1	mol2340	C[N+](C)(C)CCc1ccc(O)cc1
6.9	AttenGpKa training set	0	-1	CC(=O)c1cc([N+](=O)[O-])ccc1O	[CH2-]C(=O)c1cc([N+](=O)[O-])ccc1O,CC(=O)c1cc([N+](=O)[O-])ccc1[O-]	mol30610	CC(=O)c1cc([N+](=O)[O-])ccc1O
5.09	AttenGpKa training set	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
6.78	AttenGpKa training set	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
8.98	AttenGpKa training set	0	-1	Cc1cc(C)c([N+](=O)[O-])c(C)c1O	Cc1cc(C)c([N+](=O)[O-])c(C)c1[O-]	mol1437	Cc1cc(C)c([N+](=O)[O-])c(C)c1O
3.53	AttenGpKa training set	1	0	[NH3+]c1cccc2c1Cc1ccccc1-2	Nc1cccc2c1Cc1ccccc1-2	mol1176	Nc1cccc2c1Cc1ccccc1-2
3.5	AttenGpKa training set	1	0	[NH3+]c1cccc2c1-c1ccccc1C2	Nc1cccc2c1-c1ccccc1C2	mol1178	Nc1cccc2c1-c1ccccc1C2
11.46	AttenGpKa training set	0	-1	COc1ccc([O-])c(C[NH+](C)C)c1,COc1ccc(O)c(CN(C)C)c1	COc1ccc([O-])c(CN(C)C)c1	mol11410	COc1ccc(O)c(CN(C)C)c1
8.71	AttenGpKa training set	1	0	COc1ccc(O)c(C[NH+](C)C)c1	COc1ccc([O-])c(C[NH+](C)C)c1,COc1ccc(O)c(CN(C)C)c1	mol11410	COc1ccc(O)c(CN(C)C)c1
8.42	AttenGpKa training set	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
10.0	AttenGpKa training set	-1	-2	[O-]c1c(F)c(F)c(O)c(F)c1F	[O-]c1c(F)c(F)c([O-])c(F)c1F	mol30612	Oc1c(F)c(F)c(O)c(F)c1F
6.325	AttenGpKa training set	0	-1	Oc1c(F)c(F)c(O)c(F)c1F	[O-]c1c(F)c(F)c(O)c(F)c1F	mol30612	Oc1c(F)c(F)c(O)c(F)c1F
5.4	AttenGpKa training set	0	-1	NC(=O)c1cc([N+](=O)[O-])ccc1O	[NH-]C(=O)c1cc([N+](=O)[O-])ccc1O,NC(=O)c1cc([N+](=O)[O-])ccc1[O-]	mol30613	NC(=O)c1cc([N+](=O)[O-])ccc1O
8.3	AttenGpKa training set	0	-1	COC(=O)c1ccc(O)c(OC)c1	COC(=O)c1ccc([O-])c(OC)c1	mol10902	COC(=O)c1ccc(O)c(OC)c1
10.3	AttenGpKa training set	0	-1	COC(=O)c1cccc(OC)c1O	COC(=O)c1cccc(OC)c1[O-]	mol10899	COC(=O)c1cccc(OC)c1O
11.65	AttenGpKa training set	-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
8.08	AttenGpKa training set	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
9.21	AttenGpKa training set	0	-1	COC(=O)c1ccc(OC)c(O)c1	COC(=O)c1ccc(OC)c([O-])c1	mol10901	COC(=O)c1ccc(OC)c(O)c1
9.85	AttenGpKa training set	0	-1	COC(=O)c1ccc(OC)cc1O	COC(=O)c1ccc(OC)cc1[O-]	mol10900	COC(=O)c1ccc(OC)cc1O
9.05	AttenGpKa training set	0	-1	Oc1cccc2c1Cc1ccccc1-2	[O-]c1cccc2c1Cc1ccccc1-2,Oc1cccc2c1[cH-]c1ccccc12	mol30614	Oc1cccc2c1Cc1ccccc1-2
9.58	AttenGpKa training set	0	-1	Oc1ccc2c(c1)Cc1ccccc1-2	[O-]c1ccc2c(c1)Cc1ccccc1-2	mol15110	Oc1ccc2c(c1)Cc1ccccc1-2
9.37	AttenGpKa training set	0	-1	CCOc1cc(O)cc(OCC)c1	CCOc1cc([O-])cc(OCC)c1	mol8743	CCOc1cc(O)cc(OCC)c1
10.2	AttenGpKa training set	0	-1	Cc1cc(O)c(C(C)C)c(O)c1O	Cc1cc([O-])c(C(C)C)c(O)c1O,Cc1cc(O)c(C(C)C)c([O-])c1O,Cc1cc(O)c(C(C)C)c(O)c1[O-]	mol30616	Cc1cc(O)c(C(C)C)c(O)c1O
12.9	AttenGpKa training set	-2	-3	Cc1cc([O-])c(C(C)C)c([O-])c1O,Cc1cc(O)c(C(C)C)c([O-])c1[O-],Cc1cc([O-])c(C(C)C)c(O)c1[O-]	Cc1cc([O-])c(C(C)C)c([O-])c1[O-]	mol30616	Cc1cc(O)c(C(C)C)c(O)c1O
9.5	AttenGpKa training set	0	-1	Cc1c(O)cc(C(C)C)c(O)c1O	Cc1c(O)cc(C(C)C)c([O-])c1O,Cc1c([O-])cc(C(C)C)c(O)c1O,Cc1c(O)cc(C(C)C)c(O)c1[O-]	mol30617	Cc1c(O)cc(C(C)C)c(O)c1O
11.2	AttenGpKa training set	-1	-2	COc1c(C)c(O)c(C)c(C)c1[O-],COc1c(C)c([O-])c(C)c(C)c1O	COc1c(C)c([O-])c(C)c(C)c1[O-]	mol30618	COc1c(C)c(O)c(C)c(C)c1O
8.1	AttenGpKa training set	1	0	C[N+](C)(C)Cc1cccc(O)c1O	C[N+](C)(C)Cc1cccc([O-])c1O,C[N+](C)(C)Cc1cccc(O)c1[O-]	mol13934	C[N+](C)(C)Cc1cccc(O)c1O
6.41	AttenGpKa training set	-1	-2	O=C([O-])c1ccc(O)c([N+](=O)[O-])c1,O=C(O)c1ccc([O-])c([N+](=O)[O-])c1	O=C([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol10089	O=C(O)c1ccc(O)c([N+](=O)[O-])c1
3.8	AttenGpKa training set	0	-1	O=C(O)c1ccc(O)c([N+](=O)[O-])c1	O=C([O-])c1ccc(O)c([N+](=O)[O-])c1,O=C(O)c1ccc([O-])c([N+](=O)[O-])c1	mol10089	O=C(O)c1ccc(O)c([N+](=O)[O-])c1
8.26	AttenGpKa training set	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
5.505	AttenGpKa training set	0	-1	Oc1c(F)c(F)c(F)c(F)c1F	[O-]c1c(F)c(F)c(F)c(F)c1F	mol723	Oc1c(F)c(F)c(F)c(F)c1F
5.23	AttenGpKa training set	0	-1	O=[N+]([O-])c1cccc(O)c1[N+](=O)[O-]	O=[N+]([O-])c1cccc([O-])c1[N+](=O)[O-]	mol729	O=[N+]([O-])c1cccc(O)c1[N+](=O)[O-]
5.47	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(O)cc1[N+](=O)[O-]	O=[N+]([O-])c1ccc([O-])cc1[N+](=O)[O-]	mol1816	O=[N+]([O-])c1ccc(O)cc1[N+](=O)[O-]
4.056666667	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol1905	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
5.095	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1	O=[N+]([O-])c1ccc([N+](=O)[O-])c([O-])c1	mol1909	O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1
3.89	AttenGpKa training set	0	-1	O=[N+]([O-])c1cccc([N+](=O)[O-])c1O	O=[N+]([O-])c1cccc([N+](=O)[O-])c1[O-]	mol1857	O=[N+]([O-])c1cccc([N+](=O)[O-])c1O
6.79	AttenGpKa training set	0	-1	O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1	O=[N+]([O-])c1cc([O-])cc([N+](=O)[O-])c1	mol730	O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1
7.81	AttenGpKa training set	0	-1	O=S1(=O)CCc2cc(O)ccc21	O=S1(=O)CCc2cc([O-])ccc21	mol10614	O=S1(=O)CCc2cc(O)ccc21
12.2	AttenGpKa training set	-2	-3	COC(=O)c1cc([O-])c([O-])c(O)c1,COC(=O)c1cc([O-])c(O)c([O-])c1	COC(=O)c1cc([O-])c([O-])c([O-])c1	mol10429	COC(=O)c1cc(O)c(O)c(O)c1
10.0	AttenGpKa training set	-1	-2	COC(=O)c1cc([O-])c(O)c(O)c1,COC(=O)c1cc(O)c([O-])c(O)c1	COC(=O)c1cc([O-])c([O-])c(O)c1,COC(=O)c1cc([O-])c(O)c([O-])c1	mol10429	COC(=O)c1cc(O)c(O)c(O)c1
7.865	AttenGpKa training set	0	-1	COC(=O)c1cc(O)c(O)c(O)c1	COC(=O)c1cc([O-])c(O)c(O)c1,COC(=O)c1cc(O)c([O-])c(O)c1	mol10429	COC(=O)c1cc(O)c(O)c(O)c1
9.97	AttenGpKa training set	-1	-2	[O-]c1cccc2c1-c1cccc(O)c1-2	[O-]c1cccc2c1-c1cccc([O-])c1-2	mol15107	Oc1cccc2c1-c1cccc(O)c1-2
8.35	AttenGpKa training set	-1	-2	[O-]c1cccc2c1-c1cccc(O)c1-2	[O-]c1cccc2c1-c1cccc([O-])c1-2	mol15107	Oc1cccc2c1-c1cccc(O)c1-2
11.0	AttenGpKa training set	-1	-2	[O-]c1cccc2c1-c1c(O)cccc1-2	[O-]c1cccc2c1-c1c([O-])cccc1-2	mol15108	Oc1cccc2c1-c1c(O)cccc1-2
8.01	AttenGpKa training set	-1	-2	[O-]c1cccc2c1-c1c(O)cccc1-2	[O-]c1cccc2c1-c1c([O-])cccc1-2	mol15108	Oc1cccc2c1-c1c(O)cccc1-2
9.66	AttenGpKa training set	0	-1	OCc1cc(CO)c(O)c(CO)c1	[O-]c1c(CO)cc(CO)cc1CO	mol10908	OCc1cc(CO)c(O)c(CO)c1
10.29	AttenGpKa training set	0	-1	Oc1ccc(Cc2ccccc2)cc1	[O-]c1ccc(Cc2ccccc2)cc1	mol30619	Oc1ccc(Cc2ccccc2)cc1
10.32	AttenGpKa training set	0	-1	Oc1ccccc1Cc1ccccc1	[O-]c1ccccc1Cc1ccccc1	mol30621	Oc1ccccc1Cc1ccccc1
10.59	AttenGpKa training set	0	-1	C[NH+](C)Cc1cc(Cl)ccc1[O-],CN(C)Cc1cc(Cl)ccc1O	CN(C)Cc1cc(Cl)ccc1[O-]	mol11134	CN(C)Cc1cc(Cl)ccc1O
7.95	AttenGpKa training set	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
6.88	AttenGpKa training set	0	-1	COC(=O)c1ccc(O)c(Cl)c1	COC(=O)c1ccc([O-])c(Cl)c1	mol10558	COC(=O)c1ccc(O)c(Cl)c1
7.4	AttenGpKa training set	0	-1	O=C(CCl)c1ccc(O)c(O)c1	O=C(CCl)c1ccc([O-])c(O)c1,O=C(CCl)c1ccc(O)c([O-])c1	mol10557	O=C(CCl)c1ccc(O)c(O)c1
12.0	AttenGpKa training set	-1	-2	O=C(CCl)c1ccc([O-])c(O)c1,O=C(CCl)c1ccc(O)c([O-])c1	O=C(CCl)c1ccc([O-])c([O-])c1	mol10557	O=C(CCl)c1ccc(O)c(O)c1
9.865	AttenGpKa training set	0	-1	Oc1ccc(Oc2ccccc2)cc1	[O-]c1ccc(Oc2ccccc2)cc1	mol30622	Oc1ccc(Oc2ccccc2)cc1
9.55	AttenGpKa training set	0	-1	Oc1ccc(-c2ccc(O)cc2)cc1	[O-]c1ccc(-c2ccc(O)cc2)cc1	mol13351	Oc1ccc(-c2ccc(O)cc2)cc1
7.6	AttenGpKa training set	-1	-2	[O-]c1ccccc1-c1ccccc1O	[O-]c1ccccc1-c1ccccc1[O-]	mol769	Oc1ccccc1-c1ccccc1O
13.7	AttenGpKa training set	0	-1	Oc1ccccc1-c1ccccc1O	[O-]c1ccccc1-c1ccccc1O	mol769	Oc1ccccc1-c1ccccc1O
11.5	AttenGpKa training set	-1	-2	[O-]c1ccc(O)c(-c2ccccc2)c1,[O-]c1ccc(O)cc1-c1ccccc1	[O-]c1ccc([O-])c(-c2ccccc2)c1	mol30623	Oc1ccc(O)c(-c2ccccc2)c1
4.275	AttenGpKa training set	0	-1	N#Cc1cc(Cl)c(O)c(Cl)c1	N#Cc1cc(Cl)c([O-])c(Cl)c1	mol10278	N#Cc1cc(Cl)c(O)c(Cl)c1
12.4	AttenGpKa training set	-1	-2	[O-]c1cc(Br)ccc1O,[O-]c1ccc(Br)cc1O	[O-]c1ccc(Br)cc1[O-]	mol9643	Oc1ccc(Br)cc1O
8.7	AttenGpKa training set	0	-1	Oc1ccc(Br)cc1O	[O-]c1cc(Br)ccc1O,[O-]c1ccc(Br)cc1O	mol9643	Oc1ccc(Br)cc1O
4.5	AttenGpKa training set	0	-1	O=Cc1ccc2cccc(O)c2c1O	O=Cc1ccc2cccc(O)c2c1[O-],O=Cc1ccc2cccc([O-])c2c1O	mol30624	O=Cc1ccc2cccc(O)c2c1O
4.32	AttenGpKa training set	0	-1	O=Cc1cc(Cl)c(O)c(Cl)c1	O=Cc1cc(Cl)c([O-])c(Cl)c1	mol10031	O=Cc1cc(Cl)c(O)c(Cl)c1
8.38	AttenGpKa training set	-1	-2	O=S(=O)(O)c1ccc([O-])c(O)c1,O=S(=O)([O-])c1ccc(O)c(O)c1,O=S(=O)(O)c1ccc(O)c([O-])c1	O=S(=O)([O-])c1ccc([O-])c(O)c1,O=S(=O)([O-])c1ccc(O)c([O-])c1,O=S(=O)(O)c1ccc([O-])c([O-])c1	mol9707	O=S(=O)(O)c1ccc(O)c(O)c1
12.48	AttenGpKa training set	-2	-3	O=S(=O)([O-])c1ccc([O-])c(O)c1,O=S(=O)([O-])c1ccc(O)c([O-])c1,O=S(=O)(O)c1ccc([O-])c([O-])c1	O=S(=O)([O-])c1ccc([O-])c([O-])c1	mol9707	O=S(=O)(O)c1ccc(O)c(O)c1
8.29	AttenGpKa training set	0	-1	COc1cc(Cl)c(Cl)cc1O	COc1cc(Cl)c(Cl)cc1[O-]	mol30625	COc1cc(Cl)c(Cl)cc1O
8.41	AttenGpKa training set	0	-1	C/C=C/COC(=O)c1ccc(O)cc1	C/C=C/COC(=O)c1ccc([O-])cc1	mol30626	C/C=C/COC(=O)c1ccc(O)cc1
11.15	AttenGpKa training set	0	-1	CCCCCCCc1ccc(O)cc1	CCCCCCCc1ccc([O-])cc1	mol30627	CCCCCCCc1ccc(O)cc1
9.62	AttenGpKa training set	1	0	CC(=O)c1ccc(O)c(C[NH+](C)C)c1	CC(=O)c1ccc([O-])c(C[NH+](C)C)c1,CC(=O)c1ccc(O)c(CN(C)C)c1	mol13275	CC(=O)c1ccc(O)c(CN(C)C)c1
8.25	AttenGpKa training set	0	-1	CC[NH+](CC)c1ccc(C=O)c([O-])c1,CCN(CC)c1ccc(C=O)c(O)c1	CCN(CC)c1ccc(C=O)c([O-])c1	mol30628	CCN(CC)c1ccc(C=O)c(O)c1
8.59	AttenGpKa training set	1	0	CC(C)c1ccc(O)c(C[NH+](C)C)c1	CC(C)c1ccc(O)c(CN(C)C)c1,CC(C)c1ccc([O-])c(C[NH+](C)C)c1	mol30629	CC(C)c1ccc(O)c(CN(C)C)c1
8.66	AttenGpKa training set	0	-1	Oc1ccc(SC(F)(F)F)cc1	[O-]c1ccc(SC(F)(F)F)cc1	mol30630	Oc1ccc(SC(F)(F)F)cc1
8.97	AttenGpKa training set	0	-1	Oc1cccc(SC(F)(F)F)c1	[O-]c1cccc(SC(F)(F)F)c1	mol30631	Oc1cccc(SC(F)(F)F)c1
9.43	AttenGpKa training set	0	-1	CC(=O)Oc1ccc(O)c(C(C)=O)c1	[CH2-]C(=O)c1cc(OC(C)=O)ccc1O,CC(=O)Oc1ccc([O-])c(C(C)=O)c1	mol30632	CC(=O)Oc1ccc(O)c(C(C)=O)c1
8.18	AttenGpKa training set	0	-1	CCCCOC(=O)c1ccc(O)cc1	CCCCOC(=O)c1ccc([O-])cc1	mol482	CCCCOC(=O)c1ccc(O)cc1
9.78	AttenGpKa training set	1	0	C[N+](C)(C)CCCc1ccccc1O	C[N+](C)(C)CCCc1ccccc1[O-]	mol796	C[N+](C)(C)CCCc1ccccc1O
9.64	AttenGpKa training set	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	AttenGpKa training set	1	0	C[N+](C)(C)CCCc1ccc(O)cc1	C[N+](C)(C)CCCc1ccc([O-])cc1	mol11808	C[N+](C)(C)CCCc1ccc(O)cc1
4.2	AttenGpKa training set	0	-1	Cc1cc([N+](=O)[O-])c(C(C)C)cc1O	Cc1cc([N+](=O)[O-])c(C(C)C)cc1[O-]	mol13307	Cc1cc([N+](=O)[O-])c(C(C)C)cc1O
6.2	AttenGpKa training set	0	-1	Oc1c(Cl)cc(Cl)cc1Cl	[O-]c1c(Cl)cc(Cl)cc1Cl	mol2009	Oc1c(Cl)cc(Cl)cc1Cl
7.035	AttenGpKa training set	0	-1	Oc1cc(Cl)c(Cl)cc1Cl	[O-]c1cc(Cl)c(Cl)cc1Cl	mol1810	Oc1cc(Cl)c(Cl)cc1Cl
7.733333333	AttenGpKa training set	0	-1	Oc1cc(Cl)c(Cl)c(Cl)c1	[O-]c1cc(Cl)c(Cl)c(Cl)c1	mol724	Oc1cc(Cl)c(Cl)c(Cl)c1
5.88	AttenGpKa training set	0	-1	Oc1c(Cl)ccc(Cl)c1Cl	[O-]c1c(Cl)ccc(Cl)c1Cl	mol441	Oc1c(Cl)ccc(Cl)c1Cl
7.315	AttenGpKa training set	0	-1	Oc1ccc(Cl)c(Cl)c1Cl	[O-]c1ccc(Cl)c(Cl)c1Cl	mol21729	Oc1ccc(Cl)c(Cl)c1Cl
6.826666667	AttenGpKa training set	0	-1	Oc1cc(Cl)cc(Cl)c1Cl	[O-]c1cc(Cl)cc(Cl)c1Cl	mol30635	Oc1cc(Cl)cc(Cl)c1Cl
6.78	AttenGpKa training set	0	-1	CC(=O)Nc1ccc(O)c([N+](=O)[O-])c1	CC(=O)Nc1ccc([O-])c([N+](=O)[O-])c1	mol10616	CC(=O)Nc1ccc(O)c([N+](=O)[O-])c1
6.71	AttenGpKa training set	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
4.99	AttenGpKa training set	0	-1	CC1=C(O)C(=O)C(C(C)C)=C(O)C1=O	[CH2-]C1=C(O)C(=O)C(C(C)C)=C(O)C1=O,CC1=C([O-])C(=O)C(C(C)C)=C(O)C1=O,CC1=C(O)C(=O)C(C(C)C)=C([O-])C1=O,CC1=C(O)C(=O)C([C-](C)C)=C(O)C1=O	mol30636	CC1=C(O)C(=O)C(C(C)C)=C(O)C1=O
7.35	AttenGpKa training set	-1	-2	[CH2-]C1=C(O)C(=O)C(C(C)C)=C(O)C1=O,CC1=C([O-])C(=O)C(C(C)C)=C(O)C1=O,CC1=C(O)C(=O)C(C(C)C)=C([O-])C1=O,CC1=C(O)C(=O)C([C-](C)C)=C(O)C1=O	CC1=C([O-])C(=O)C([C-](C)C)=C(O)C1=O,CC1=C(O)C(=O)C([C-](C)C)=C([O-])C1=O,[CH2-]C1=C(O)C(=O)C([C-](C)C)=C(O)C1=O,[CH2-]C1=C(O)C(=O)C(C(C)C)=C([O-])C1=O,CC1=C([O-])C(=O)C(C(C)C)=C([O-])C1=O,[CH2-]C1=C([O-])C(=O)C(C(C)C)=C(O)C1=O	mol30636	CC1=C(O)C(=O)C(C(C)C)=C(O)C1=O
5.4	AttenGpKa training set	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
6.15	AttenGpKa training set	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
5.03	AttenGpKa training set	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
4.453333333	AttenGpKa training set	0	-1	Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol739	Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
4.06	AttenGpKa training set	0	-1	Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1	Cc1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1	mol740	Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
9.15	AttenGpKa training set	0	-1	COc1cccc2c1-c1c(O)cccc1-2	COc1cccc2c1-c1c([O-])cccc1-2	mol15799	COc1cccc2c1-c1c(O)cccc1-2
9.0	AttenGpKa training set	0	-1	O=C(c1ccccc1)c1cccc(O)c1	O=C(c1ccccc1)c1cccc([O-])c1	mol15684	O=C(c1ccccc1)c1cccc(O)c1
7.786666667	AttenGpKa training set	0	-1	O=C(c1ccccc1)c1ccc(O)cc1	O=C(c1ccccc1)c1ccc([O-])cc1	mol2351	O=C(c1ccccc1)c1ccc(O)cc1
9.285	AttenGpKa training set	0	-1	O=C(c1ccccc1)c1ccccc1O	O=C(c1ccccc1)c1ccccc1[O-]	mol15682	O=C(c1ccccc1)c1ccccc1O
-0.93	AttenGpKa training set	1	0	Oc1ccc(/[NH+]=N/c2ccccc2)cc1,Oc1ccc(/N=[NH+]/c2ccccc2)cc1,[O-]c1ccc(/[NH+]=[NH+]/c2ccccc2)cc1	Oc1ccc(/N=N/c2ccccc2)cc1,[O-]c1ccc(/[NH+]=N/c2ccccc2)cc1,[O-]c1ccc(/N=[NH+]/c2ccccc2)cc1	mol1109	Oc1ccc(/N=N/c2ccccc2)cc1
8.396666667	AttenGpKa training set	0	-1	Oc1ccc(/N=N/c2ccccc2)cc1,[O-]c1ccc(/[NH+]=N/c2ccccc2)cc1,[O-]c1ccc(/N=[NH+]/c2ccccc2)cc1	[O-]c1ccc(/N=N/c2ccccc2)cc1	mol1109	Oc1ccc(/N=N/c2ccccc2)cc1
1.0	AttenGpKa training set	1	0	[NH3+]c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,[NH3+]c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol9661	Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
4.37	AttenGpKa training set	0	-1	Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,[NH3+]c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol9661	Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
4.65	AttenGpKa training set	1	0	[O-]c1ccc(/N=[NH+]/c2cc[nH+]cc2)cc1,[O-]c1ccc(/[NH+]=N/c2cc[nH+]cc2)cc1,Oc1ccc(/N=[NH+]/c2ccncc2)cc1,[O-]c1ccc(/[NH+]=[NH+]/c2ccncc2)cc1,Oc1ccc(/[NH+]=N/c2ccncc2)cc1,Oc1ccc(/N=N/c2cc[nH+]cc2)cc1	[O-]c1ccc(/N=[NH+]/c2ccncc2)cc1,[O-]c1ccc(/N=N/c2cc[nH+]cc2)cc1,Oc1ccc(/N=N/c2ccncc2)cc1,[O-]c1ccc(/[NH+]=N/c2ccncc2)cc1	mol15794	Oc1ccc(/N=N/c2ccncc2)cc1
7.73	AttenGpKa training set	0	-1	[O-]c1ccc(/N=[NH+]/c2ccncc2)cc1,[O-]c1ccc(/N=N/c2cc[nH+]cc2)cc1,Oc1ccc(/N=N/c2ccncc2)cc1,[O-]c1ccc(/[NH+]=N/c2ccncc2)cc1	[O-]c1ccc(/N=N/c2ccncc2)cc1	mol15794	Oc1ccc(/N=N/c2ccncc2)cc1
7.4	AttenGpKa training set	0	-1	O=Cc1cc(Br)ccc1O	O=Cc1cc(Br)ccc1[O-]	mol12926	O=Cc1cc(Br)ccc1O
9.72	AttenGpKa training set	0	-1	Cc1cc(Br)cc(C)c1O	Cc1cc(Br)cc(C)c1[O-]	mol10630	Cc1cc(Br)cc(C)c1O
5.39	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(O)c(O)c1[N+](=O)[O-]	O=[N+]([O-])c1ccc(O)c([O-])c1[N+](=O)[O-],O=[N+]([O-])c1ccc([O-])c(O)c1[N+](=O)[O-]	mol9631	O=[N+]([O-])c1ccc(O)c(O)c1[N+](=O)[O-]
8.27	AttenGpKa training set	-1	-2	O=[N+]([O-])c1ccc(O)c([O-])c1[N+](=O)[O-],O=[N+]([O-])c1ccc([O-])c(O)c1[N+](=O)[O-]	O=[N+]([O-])c1ccc([O-])c([O-])c1[N+](=O)[O-]	mol9631	O=[N+]([O-])c1ccc(O)c(O)c1[N+](=O)[O-]
3.46	AttenGpKa training set	0	-1	O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc(O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([O-])c(O)c([N+](=O)[O-])c1	mol9632	O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1
9.845	AttenGpKa training set	-1	-2	O=[N+]([O-])c1cc(O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([O-])c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc([O-])c([O-])c([N+](=O)[O-])c1	mol9632	O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1
4.42	AttenGpKa training set	0	-1	O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1O	O=[N+]([O-])c1cc([O-])cc([N+](=O)[O-])c1O,O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1[O-]	mol30639	O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1O
4.7	AttenGpKa training set	0	-1	O=C1C=C(c2ccccc2)C(=O)C=C1O	O=C1C=C(c2ccccc2)C(=O)C=C1[O-]	mol30640	O=C1C=C(c2ccccc2)C(=O)C=C1O
8.13	AttenGpKa training set	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
10.315	AttenGpKa training set	0	-1	Oc1ccc(OCc2ccccc2)cc1	[O-]c1ccc(OCc2ccccc2)cc1	mol15686	Oc1ccc(OCc2ccccc2)cc1
6.83	AttenGpKa training set	-1	-2	O=Cc1cc(S(=O)(=O)O)ccc1[O-],O=Cc1cc(S(=O)(=O)[O-])ccc1O	O=Cc1cc(S(=O)(=O)[O-])ccc1[O-]	mol30642	O=Cc1cc(S(=O)(=O)O)ccc1O
9.5	AttenGpKa training set	-1	-2	Cc1cc(S(=O)(=O)O)cc(C)c1[O-],Cc1cc(S(=O)(=O)[O-])cc(C)c1O	Cc1cc(S(=O)(=O)[O-])cc(C)c1[O-]	mol30644	Cc1cc(S(=O)(=O)O)cc(C)c1O
9.69	AttenGpKa training set	0	-1	CC(=O)Oc1cccc2cccc(O)c12	CC(=O)Oc1cccc2cccc([O-])c12	mol15692	CC(=O)Oc1cccc2cccc(O)c12
11.1	AttenGpKa training set	0	-1	Oc1ccc(Oc2ccc(O)cc2)cc1	[O-]c1ccc(Oc2ccc(O)cc2)cc1	mol30645	Oc1ccc(Oc2ccc(O)cc2)cc1
11.2	AttenGpKa training set	0	-1	Oc1ccc(Oc2ccc(O)cc2)cc1	[O-]c1ccc(Oc2ccc(O)cc2)cc1	mol30645	Oc1ccc(Oc2ccc(O)cc2)cc1
9.4	AttenGpKa training set	-1	-2	[O-]c1cc(O)c(-c2ccccc2)cc1O,[O-]c1cc(-c2ccccc2)c(O)cc1O,[O-]c1cc(O)c(O)cc1-c1ccccc1	[O-]c1cc([O-])c(-c2ccccc2)cc1O,[O-]c1cc(-c2ccccc2)c([O-])cc1O,[O-]c1cc(O)c(-c2ccccc2)cc1[O-]	mol30646	Oc1cc(O)c(-c2ccccc2)cc1O
4.5	AttenGpKa training set	0	-1	CC(=O)c1cc(Cl)c(O)c(Cl)c1	CC(=O)c1cc(Cl)c([O-])c(Cl)c1	mol10498	CC(=O)c1cc(Cl)c(O)c(Cl)c1
8.07	AttenGpKa training set	0	-1	Oc1ccc(-c2ccccc2)cc1Cl	[O-]c1ccc(-c2ccccc2)cc1Cl	mol21730	Oc1ccc(-c2ccccc2)cc1Cl
8.3	AttenGpKa training set	0	-1	CC(=O)[C@H]1CCc2cccc(O)c2C1=O	CC(=O)[C-]1CCc2cccc(O)c2C1=O,CC(=O)[C@H]1CCc2cccc([O-])c2C1=O,[CH2-]C(=O)[C@H]1CCc2cccc(O)c2C1=O	mol30649	CC(=O)C1CCc2cccc(O)c2C1=O
7.5	AttenGpKa training set	0	-1	Cc1c(CO)cc(O)c2c(O)cccc12	Cc1c(C[O-])cc(O)c2c(O)cccc12,Cc1c(CO)cc([O-])c2c(O)cccc12,Cc1c(CO)cc(O)c2c([O-])cccc12	mol30650	Cc1c(CO)cc(O)c2c(O)cccc12
7.64	AttenGpKa training set	0	-1	Oc1ccc(Br)cc1Cl	[O-]c1ccc(Br)cc1Cl	mol9856	Oc1ccc(Br)cc1Cl
12.3	AttenGpKa training set	-3	-4	O=S(=O)([O-])c1cc([O-])c([O-])c(O)c1,O=S(=O)([O-])c1cc([O-])c(O)c([O-])c1,O=S(=O)(O)c1cc([O-])c([O-])c([O-])c1	O=S(=O)([O-])c1cc([O-])c([O-])c([O-])c1	mol9708	O=S(=O)(O)c1cc(O)c(O)c(O)c1
10.2	AttenGpKa training set	-2	-3	O=S(=O)([O-])c1cc([O-])c(O)c(O)c1,O=S(=O)(O)c1cc([O-])c(O)c([O-])c1,O=S(=O)([O-])c1cc(O)c([O-])c(O)c1,O=S(=O)(O)c1cc([O-])c([O-])c(O)c1	O=S(=O)([O-])c1cc([O-])c([O-])c(O)c1,O=S(=O)([O-])c1cc([O-])c(O)c([O-])c1,O=S(=O)(O)c1cc([O-])c([O-])c([O-])c1	mol9708	O=S(=O)(O)c1cc(O)c(O)c(O)c1
8.85	AttenGpKa training set	-2	-3	O=S(=O)([O-])c1cc([O-])c(O)c(O)c1,O=S(=O)(O)c1cc([O-])c(O)c([O-])c1,O=S(=O)([O-])c1cc(O)c([O-])c(O)c1,O=S(=O)(O)c1cc([O-])c([O-])c(O)c1	O=S(=O)([O-])c1cc([O-])c([O-])c(O)c1,O=S(=O)([O-])c1cc([O-])c(O)c([O-])c1,O=S(=O)(O)c1cc([O-])c([O-])c([O-])c1	mol9708	O=S(=O)(O)c1cc(O)c(O)c(O)c1
8.39	AttenGpKa training set	-1	-2	O=S(=O)(O)c1ccc(O)c(O)c1[O-],O=S(=O)(O)c1ccc(O)c([O-])c1O,O=S(=O)(O)c1ccc([O-])c(O)c1O,O=S(=O)([O-])c1ccc(O)c(O)c1O	O=S(=O)([O-])c1ccc(O)c(O)c1[O-],O=S(=O)(O)c1ccc([O-])c(O)c1[O-],O=S(=O)([O-])c1ccc(O)c([O-])c1O,O=S(=O)(O)c1ccc(O)c([O-])c1[O-],O=S(=O)([O-])c1ccc([O-])c(O)c1O,O=S(=O)(O)c1ccc([O-])c([O-])c1O	mol30651	O=S(=O)(O)c1ccc(O)c(O)c1O
11.4	AttenGpKa training set	-2	-3	O=S(=O)([O-])c1ccc(O)c(O)c1[O-],O=S(=O)(O)c1ccc([O-])c(O)c1[O-],O=S(=O)([O-])c1ccc(O)c([O-])c1O,O=S(=O)(O)c1ccc(O)c([O-])c1[O-],O=S(=O)([O-])c1ccc([O-])c(O)c1O,O=S(=O)(O)c1ccc([O-])c([O-])c1O	O=S(=O)([O-])c1ccc([O-])c(O)c1[O-],O=S(=O)(O)c1ccc([O-])c([O-])c1[O-],O=S(=O)([O-])c1ccc(O)c([O-])c1[O-],O=S(=O)([O-])c1ccc([O-])c([O-])c1O	mol30651	O=S(=O)(O)c1ccc(O)c(O)c1O
11.5	AttenGpKa training set	0	-1	CCCCCCCCc1ccc(O)cc1	CCCCCCCCc1ccc([O-])cc1	mol30652	CCCCCCCCc1ccc(O)cc1
10.29	AttenGpKa training set	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
11.57	AttenGpKa training set	0	-1	CC(C)(C)c1ccc(O)c(C(C)(C)C)c1	CC(C)(C)c1ccc([O-])c(C(C)(C)C)c1	mol2027	CC(C)(C)c1ccc(O)c(C(C)(C)C)c1
11.7	AttenGpKa training set	0	-1	CC(C)(C)c1cccc(C(C)(C)C)c1O	CC(C)(C)c1cccc(C(C)(C)C)c1[O-]	mol2028	CC(C)(C)c1cccc(C(C)(C)C)c1O
11.51	AttenGpKa training set	0	-1	CC(C)(C)c1ccc(C(C)(C)C)c(O)c1	CC(C)(C)c1ccc(C(C)(C)C)c([O-])c1	mol30653	CC(C)(C)c1ccc(C(C)(C)C)c(O)c1
3.61	AttenGpKa training set	0	-1	O=[N+]([O-])c1cc(Cl)c(O)c(Cl)c1	O=[N+]([O-])c1cc(Cl)c([O-])c(Cl)c1	mol731	O=[N+]([O-])c1cc(Cl)c(O)c(Cl)c1
6.38	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(O)cc1C(F)(F)F	O=[N+]([O-])c1ccc([O-])cc1C(F)(F)F	mol682	O=[N+]([O-])c1ccc(O)cc1C(F)(F)F
7.95	AttenGpKa training set	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
5.12	AttenGpKa training set	0	-1	O=C1CCCc2cc([N+](=O)[O-])cc(O)c21	O=C1[CH-]CCc2cc([N+](=O)[O-])cc(O)c21,O=C1CCCc2cc([N+](=O)[O-])cc([O-])c21	mol30656	O=C1CCCc2cc([N+](=O)[O-])cc(O)c21
7.2	AttenGpKa training set	1	0	CCN(CC)CC(=[OH+])c1ccc(O)cc1,CC[NH+](CC)CC(=O)c1ccc(O)cc1	CC[NH+](CC)CC(=O)c1ccc([O-])cc1,CCN(CC)CC(=O)c1ccc(O)cc1	mol30657	CCN(CC)CC(=O)c1ccc(O)cc1
10.1	AttenGpKa training set	0	-1	CC[NH+](CC)CC(=O)c1ccc([O-])cc1,CCN(CC)CC(=O)c1ccc(O)cc1	CCN([CH-]C(=O)c1ccc(O)cc1)CC,CCN(CC)CC(=O)c1ccc([O-])cc1	mol30657	CCN(CC)CC(=O)c1ccc(O)cc1
11.65	AttenGpKa training set	0	-1	C[NH+](C)Cc1cc(C(C)(C)C)ccc1[O-],CN(C)Cc1cc(C(C)(C)C)ccc1O	CN(C)Cc1cc(C(C)(C)C)ccc1[O-]	mol11891	CN(C)Cc1cc(C(C)(C)C)ccc1O
2.88	AttenGpKa training set	0	-1	O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl	O=C1C(O)=C(Cl)C(=O)C([O-])=C1Cl	mol9608	O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl
0.805	AttenGpKa training set	0	-1	O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl	O=C1C(O)=C(Cl)C(=O)C([O-])=C1Cl	mol9608	O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl
4.83	AttenGpKa training set	1	0	C[NH+](C)c1ccc2c(c1)Cc1ccccc1-2	CN(C)c1ccc2c(c1)Cc1ccccc1-2	mol21997	CN(C)c1ccc2c(c1)Cc1ccccc1-2
6.11	AttenGpKa training set	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	AttenGpKa training set	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
6.7	AttenGpKa training set	0	-1	Oc1cc(Cl)c(Cl)c(Cl)c1O	[O-]c1cc(Cl)c(Cl)c(Cl)c1O,[O-]c1c(O)cc(Cl)c(Cl)c1Cl	mol30660	Oc1cc(Cl)c(Cl)c(Cl)c1O
2.27	AttenGpKa training set	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
7.89	AttenGpKa training set	0	-1	CC(C)OC(=O)c1cc(O)c(O)c(O)c1	CC(C)OC(=O)c1cc(O)c([O-])c(O)c1,CC(C)OC(=O)c1cc([O-])c(O)c(O)c1	mol30662	CC(C)OC(=O)c1cc(O)c(O)c(O)c1
10.9	AttenGpKa training set	-1	-2	CC(C)OC(=O)c1cc(O)c([O-])c(O)c1,CC(C)OC(=O)c1cc([O-])c(O)c(O)c1	CC(C)OC(=O)c1cc([O-])c([O-])c(O)c1,CC(C)OC(=O)c1cc([O-])c(O)c([O-])c1	mol30662	CC(C)OC(=O)c1cc(O)c(O)c(O)c1
9.61	AttenGpKa training set	0	-1	Cc1ccc(C(=O)c2ccccc2)c(O)c1	Cc1ccc(C(=O)c2ccccc2)c([O-])c1	mol30663	Cc1ccc(C(=O)c2ccccc2)c(O)c1
10.075	AttenGpKa training set	0	-1	Cc1ccc(O)c(C(=O)c2ccccc2)c1	Cc1ccc([O-])c(C(=O)c2ccccc2)c1	mol30665	Cc1ccc(O)c(C(=O)c2ccccc2)c1
11.47	AttenGpKa training set	-1	-2	Cc1ccc2c(c1[O-])-c1c-2ccc(C)c1O	Cc1ccc2c(c1[O-])-c1c-2ccc(C)c1[O-]	mol14484	Cc1ccc2c(c1O)-c1c-2ccc(C)c1O
8.04	AttenGpKa training set	-1	-2	Cc1ccc2c(c1[O-])-c1c-2ccc(C)c1O	Cc1ccc2c(c1[O-])-c1c-2ccc(C)c1[O-]	mol14484	Cc1ccc2c(c1O)-c1c-2ccc(C)c1O
6.28	AttenGpKa training set	1	0	[NH2+]=C(Nc1ccccc1)c1ccccc1O	[NH2+]=C(Nc1ccccc1)c1ccccc1[O-],N=C(Nc1ccccc1)c1ccccc1O	mol30666	N=C(Nc1ccccc1)c1ccccc1O
7.01	AttenGpKa training set	1	0	Oc1cc2ccccc2cc1C1=[NH+]CCN1	Oc1cc2ccccc2cc1C1=NCCN1,[O-]c1cc2ccccc2cc1C1=[NH+]CCN1	mol3931	Oc1cc2ccccc2cc1C1=NCCN1
10.85	AttenGpKa training set	0	-1	Oc1cc2ccccc2cc1C1=NCCN1,[O-]c1cc2ccccc2cc1C1=[NH+]CCN1	[O-]c1cc2ccccc2cc1C1=NCCN1	mol3931	Oc1cc2ccccc2cc1C1=NCCN1
10.49	AttenGpKa training set	0	-1	CC(C)(c1ccccc1)c1ccc(O)cc1	CC(C)(c1ccccc1)c1ccc([O-])cc1	mol30671	CC(C)(c1ccccc1)c1ccc(O)cc1
9.54	AttenGpKa training set	0	-1	O=C(Nc1ccccc1)c1ccc(O)cc1	O=C([N-]c1ccccc1)c1ccc(O)cc1,O=C(Nc1ccccc1)c1ccc([O-])cc1	mol30672	O=C(Nc1ccccc1)c1ccc(O)cc1
8.5	AttenGpKa training set	0	-1	Cc1cc([O-])ccc1[NH+]=C1C=CC(=O)C=C1,Cc1cc(O)ccc1N=C1C=CC(=O)C=C1	Cc1cc([O-])ccc1N=C1C=CC(=O)C=C1	mol30673	Cc1cc(O)ccc1N=C1C=CC(=O)C=C1
8.4	AttenGpKa training set	0	-1	Cc1cc(N=C2C=CC(=O)C=C2)ccc1O,Cc1cc([NH+]=C2C=CC(=O)C=C2)ccc1[O-]	Cc1cc(N=C2C=CC(=O)C=C2)ccc1[O-]	mol30674	Cc1cc(N=C2C=CC(=O)C=C2)ccc1O
4.53	AttenGpKa training set	1	0	COc1ccc(/N=[NH+]/c2ccncc2)cc1,COc1ccc(/N=N/c2cc[nH+]cc2)cc1	COc1ccc(/N=N/c2ccncc2)cc1	mol14599	COc1ccc(/N=N/c2ccncc2)cc1
9.82	AttenGpKa training set	0	-1	CC(=O)c1cc(Br)ccc1O	[CH2-]C(=O)c1cc(Br)ccc1O,CC(=O)c1cc(Br)ccc1[O-]	mol30675	CC(=O)c1cc(Br)ccc1O
8.8	AttenGpKa training set	0	-1	O=C(Oc1ccccc1)c1ccccc1O	O=C(Oc1ccccc1)c1ccccc1[O-]	mol30677	O=C(Oc1ccccc1)c1ccccc1O
7.74	AttenGpKa training set	0	-1	O=C(c1ccccc1)c1ccc(O)c(O)c1	O=C(c1ccccc1)c1ccc(O)c([O-])c1,O=C(c1ccccc1)c1ccc([O-])c(O)c1	mol14531	O=C(c1ccccc1)c1ccc(O)c(O)c1
8.7	AttenGpKa training set	0	-1	O=C(Oc1ccccc1O)c1ccccc1	O=C(Oc1ccccc1[O-])c1ccccc1	mol30678	O=C(Oc1ccccc1O)c1ccccc1
11.58	AttenGpKa training set	-1	-2	O=C(c1ccccc1)c1ccc(O)cc1[O-],O=C(c1ccccc1)c1ccc([O-])cc1O	O=C(c1ccccc1)c1ccc([O-])cc1[O-]	mol30679	O=C(c1ccccc1)c1ccc(O)cc1O
8.26	AttenGpKa training set	0	-1	O=C(c1ccccc1)c1ccc(O)cc1O	O=C(c1ccccc1)c1ccc(O)cc1[O-],O=C(c1ccccc1)c1ccc([O-])cc1O	mol30679	O=C(c1ccccc1)c1ccc(O)cc1O
11.42	AttenGpKa training set	-1	-2	O=C(c1ccccc1)c1ccc(O)cc1[O-],O=C(c1ccccc1)c1ccc([O-])cc1O	O=C(c1ccccc1)c1ccc([O-])cc1[O-]	mol30679	O=C(c1ccccc1)c1ccc(O)cc1O
13.095	AttenGpKa training set	-1	-2	[O-]c1ccc(/N=N/c2ccccc2)c(O)c1,[O-]c1cc(O)ccc1/N=N/c1ccccc1,[O-]c1ccc(/N=[NH+]/c2ccccc2)c([O-])c1,[O-]c1ccc(/[NH+]=N/c2ccccc2)c([O-])c1	[O-]c1ccc(/N=N/c2ccccc2)c([O-])c1	mol30680	Oc1ccc(/N=N/c2ccccc2)c(O)c1
-4.29	AttenGpKa training set	2	1	Oc1ccc(/[NH+]=[NH+]/c2ccccc2)c(O)c1	Oc1ccc(/[NH+]=N/c2ccccc2)c(O)c1,Oc1ccc(/N=[NH+]/c2ccccc2)c(O)c1,[O-]c1cc(O)ccc1/[NH+]=[NH+]/c1ccccc1,[O-]c1ccc(/[NH+]=[NH+]/c2ccccc2)c(O)c1	mol30680	Oc1ccc(/N=N/c2ccccc2)c(O)c1
1.69	AttenGpKa training set	1	0	Oc1ccc(/[NH+]=N/c2ccccc2)c(O)c1,Oc1ccc(/N=[NH+]/c2ccccc2)c(O)c1,[O-]c1cc(O)ccc1/[NH+]=[NH+]/c1ccccc1,[O-]c1ccc(/[NH+]=[NH+]/c2ccccc2)c(O)c1	[O-]c1cc(O)ccc1/[NH+]=N/c1ccccc1,Oc1ccc(/N=N/c2ccccc2)c(O)c1,[O-]c1ccc(/[NH+]=N/c2ccccc2)c(O)c1,[O-]c1cc(O)ccc1/N=[NH+]/c1ccccc1,[O-]c1ccc(/[NH+]=[NH+]/c2ccccc2)c([O-])c1,[O-]c1ccc(/N=[NH+]/c2ccccc2)c(O)c1	mol30680	Oc1ccc(/N=N/c2ccccc2)c(O)c1
6.44	AttenGpKa training set	0	-1	[O-]c1cc(O)ccc1/[NH+]=N/c1ccccc1,Oc1ccc(/N=N/c2ccccc2)c(O)c1,[O-]c1ccc(/[NH+]=N/c2ccccc2)c(O)c1,[O-]c1cc(O)ccc1/N=[NH+]/c1ccccc1,[O-]c1ccc(/[NH+]=[NH+]/c2ccccc2)c([O-])c1,[O-]c1ccc(/N=[NH+]/c2ccccc2)c(O)c1	[O-]c1ccc(/N=N/c2ccccc2)c(O)c1,[O-]c1cc(O)ccc1/N=N/c1ccccc1,[O-]c1ccc(/N=[NH+]/c2ccccc2)c([O-])c1,[O-]c1ccc(/[NH+]=N/c2ccccc2)c([O-])c1	mol30680	Oc1ccc(/N=N/c2ccccc2)c(O)c1
6.31	AttenGpKa training set	1	0	C[n+]1ccc(/[NH+]=N/c2ccc([O-])cc2)cc1,C[n+]1ccc(/N=N/c2ccc(O)cc2)cc1,C[n+]1ccc(/N=[NH+]/c2ccc([O-])cc2)cc1	[CH2-][n+]1ccc(/N=N/c2ccc(O)cc2)cc1,C[n+]1ccc(/N=N/c2ccc([O-])cc2)cc1	mol30681	C[n+]1ccc(/N=N/c2ccc(O)cc2)cc1
6.74	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(-c2ccccc2)cc1O	O=[N+]([O-])c1ccc(-c2ccccc2)cc1[O-]	mol785	O=[N+]([O-])c1ccc(-c2ccccc2)cc1O
6.73	AttenGpKa training set	0	-1	O=[N+]([O-])c1cc(-c2ccccc2)ccc1O	O=[N+]([O-])c1cc(-c2ccccc2)ccc1[O-]	mol786	O=[N+]([O-])c1cc(-c2ccccc2)ccc1O
5.5	AttenGpKa training set	1	0	[O-]c1cc(O)ccc1/N=[NH+]/c1cccc[nH+]1,Oc1ccc(/N=[NH+]/c2ccccn2)c(O)c1,[O-]c1cc(O)ccc1/[NH+]=[NH+]/c1ccccn1,[O-]c1ccc(/[NH+]=N/c2cccc[nH+]2)c(O)c1,[O-]c1ccc(/[NH+]=[NH+]/c2ccccn2)c(O)c1,Oc1ccc(/N=N/c2cccc[nH+]2)c(O)c1,[O-]c1cc(O)ccc1/[NH+]=N/c1cccc[nH+]1,[O-]c1ccc(/[NH+]=[NH+]/c2cccc[nH+]2)c([O-])c1,[O-]c1ccc(/N=[NH+]/c2cccc[nH+]2)c(O)c1,Oc1ccc(/[NH+]=N/c2ccccn2)c(O)c1	[O-]c1cc(O)ccc1/[NH+]=N/c1ccccn1,[O-]c1ccc(/[NH+]=N/c2cccc[nH+]2)c([O-])c1,[O-]c1cc(O)ccc1/N=[NH+]/c1ccccn1,[O-]c1cc(O)ccc1/N=N/c1cccc[nH+]1,[O-]c1ccc(/N=N/c2cccc[nH+]2)c(O)c1,[O-]c1ccc(/[NH+]=[NH+]/c2ccccn2)c([O-])c1,Oc1ccc(/N=N/c2ccccn2)c(O)c1,[O-]c1ccc(/[NH+]=N/c2ccccn2)c(O)c1,[O-]c1ccc(/N=[NH+]/c2cccc[nH+]2)c([O-])c1,[O-]c1ccc(/N=[NH+]/c2ccccn2)c(O)c1	mol30685	Oc1ccc(/N=N/c2ccccn2)c(O)c1
12.04	AttenGpKa training set	-1	-2	[O-]c1ccc(/N=[NH+]/c2ccccn2)c([O-])c1,[O-]c1ccc(/N=N/c2ccccn2)c(O)c1,[O-]c1ccc(/[NH+]=N/c2ccccn2)c([O-])c1,[O-]c1ccc(/N=N/c2cccc[nH+]2)c([O-])c1,[O-]c1cc(O)ccc1/N=N/c1ccccn1	[O-]c1ccc(/N=N/c2ccccn2)c([O-])c1	mol30685	Oc1ccc(/N=N/c2ccccn2)c(O)c1
3.07	AttenGpKa training set	1	0	[O-]c1cc(O)ccc1/N=[NH+]/c1cccc[nH+]1,Oc1ccc(/N=[NH+]/c2ccccn2)c(O)c1,[O-]c1cc(O)ccc1/[NH+]=[NH+]/c1ccccn1,[O-]c1ccc(/[NH+]=N/c2cccc[nH+]2)c(O)c1,[O-]c1ccc(/[NH+]=[NH+]/c2ccccn2)c(O)c1,Oc1ccc(/N=N/c2cccc[nH+]2)c(O)c1,[O-]c1cc(O)ccc1/[NH+]=N/c1cccc[nH+]1,[O-]c1ccc(/[NH+]=[NH+]/c2cccc[nH+]2)c([O-])c1,[O-]c1ccc(/N=[NH+]/c2cccc[nH+]2)c(O)c1,Oc1ccc(/[NH+]=N/c2ccccn2)c(O)c1	[O-]c1cc(O)ccc1/[NH+]=N/c1ccccn1,[O-]c1ccc(/[NH+]=N/c2cccc[nH+]2)c([O-])c1,[O-]c1cc(O)ccc1/N=[NH+]/c1ccccn1,[O-]c1cc(O)ccc1/N=N/c1cccc[nH+]1,[O-]c1ccc(/N=N/c2cccc[nH+]2)c(O)c1,[O-]c1ccc(/[NH+]=[NH+]/c2ccccn2)c([O-])c1,Oc1ccc(/N=N/c2ccccn2)c(O)c1,[O-]c1ccc(/[NH+]=N/c2ccccn2)c(O)c1,[O-]c1ccc(/N=[NH+]/c2cccc[nH+]2)c([O-])c1,[O-]c1ccc(/N=[NH+]/c2ccccn2)c(O)c1	mol30685	Oc1ccc(/N=N/c2ccccn2)c(O)c1
2.01	AttenGpKa training set	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
3.23	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1Cl	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1Cl	mol30686	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1Cl
2.96	AttenGpKa training set	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
10.5	AttenGpKa training set	0	-1	Oc1ccc(Sc2ccc(O)cc2)cc1	[O-]c1ccc(Sc2ccc(O)cc2)cc1	mol30687	Oc1ccc(Sc2ccc(O)cc2)cc1
10.9	AttenGpKa training set	0	-1	Oc1ccc(Sc2ccc(O)cc2)cc1	[O-]c1ccc(Sc2ccc(O)cc2)cc1	mol30687	Oc1ccc(Sc2ccc(O)cc2)cc1
6.08	AttenGpKa training set	-1	-2	O=[N+]([O-])c1cc(S(=O)(=O)[O-])ccc1O,O=[N+]([O-])c1cc(S(=O)(=O)O)ccc1[O-]	O=[N+]([O-])c1cc(S(=O)(=O)[O-])ccc1[O-]	mol30689	O=[N+]([O-])c1cc(S(=O)(=O)O)ccc1O
7.3	AttenGpKa training set	1	0	O=C(C[NH+]1CCCCC1)c1ccc(O)cc1,Oc1ccc(C(=[OH+])CN2CCCCC2)cc1	O=C(C[NH+]1CCCCC1)c1ccc([O-])cc1,O=C(CN1CCCCC1)c1ccc(O)cc1	mol30691	O=C(CN1CCCCC1)c1ccc(O)cc1
9.6	AttenGpKa training set	0	-1	O=C(C[NH+]1CCCCC1)c1ccc([O-])cc1,O=C(CN1CCCCC1)c1ccc(O)cc1	O=C([CH-]N1CCCCC1)c1ccc(O)cc1,O=C(CN1CCCCC1)c1ccc([O-])cc1	mol30691	O=C(CN1CCCCC1)c1ccc(O)cc1
8.495	AttenGpKa training set	0	-1	Oc1ccccc1I	[O-]c1ccccc1I	mol1414	Oc1ccccc1I
9.076666667	AttenGpKa training set	0	-1	Oc1cccc(I)c1	[O-]c1cccc(I)c1	mol2156	Oc1cccc(I)c1
9.276666667	AttenGpKa training set	0	-1	Oc1ccc(I)cc1	[O-]c1ccc(I)cc1	mol1419	Oc1ccc(I)cc1
8.57	AttenGpKa training set	0	-1	Oc1cccc(S(F)(F)(F)(F)F)c1	[O-]c1cccc(S(F)(F)(F)(F)F)c1	mol30692	Oc1cccc(S(F)(F)(F)(F)F)c1
8.37	AttenGpKa training set	0	-1	Oc1ccc(S(F)(F)(F)(F)F)cc1	[O-]c1ccc(S(F)(F)(F)(F)F)cc1	mol30693	Oc1ccc(S(F)(F)(F)(F)F)cc1
12.365	AttenGpKa training set	0	-1	Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	Cc1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1	mol838	Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
11.85	AttenGpKa training set	0	-1	C[NH+](C)Cc1cc(CC(C)(C)C)ccc1[O-],CN(C)Cc1cc(CC(C)(C)C)ccc1O	CN(C)Cc1cc(CC(C)(C)C)ccc1[O-]	mol14466	CN(C)Cc1cc(CC(C)(C)C)ccc1O
10.325	AttenGpKa training set	0	-1	CC(C)(C)c1cc(O)c(O)c(C(C)(C)C)c1	CC(C)(C)c1cc([O-])c(O)c(C(C)(C)C)c1,CC(C)(C)c1cc(O)c([O-])c(C(C)(C)C)c1	mol30696	CC(C)(C)c1cc(O)c(O)c(C(C)(C)C)c1
6.45	AttenGpKa training set	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
7.9	AttenGpKa training set	0	-1	COC(=O)CNCC(=O)c1ccc(O)cc1,COC(=O)C[NH2+]CC(=O)c1ccc([O-])cc1	COC(=O)CNCC(=O)c1ccc([O-])cc1,COC(=O)CN[CH-]C(=O)c1ccc(O)cc1	mol30699	COC(=O)CNCC(=O)c1ccc(O)cc1
6.2	AttenGpKa training set	1	0	COC(=[OH+])CNCC(=O)c1ccc(O)cc1,COC(=O)C[NH2+]CC(=O)c1ccc(O)cc1,COC(=O)CNCC(=[OH+])c1ccc(O)cc1	COC(=O)CNCC(=O)c1ccc(O)cc1,COC(=O)C[NH2+]CC(=O)c1ccc([O-])cc1	mol30699	COC(=O)CNCC(=O)c1ccc(O)cc1
8.4	AttenGpKa training set	-1	-2	O=S(=O)([O-])c1ccc(O)c2ccccc12,O=S(=O)(O)c1ccc([O-])c2ccccc12	O=S(=O)([O-])c1ccc([O-])c2ccccc12	mol11303	O=S(=O)(O)c1ccc(O)c2ccccc12
8.13	AttenGpKa training set	0	-1	O=C(/C=C/c1ccc(O)cc1)c1ccccc1	O=C(/C=C/c1ccc([O-])cc1)c1ccccc1	mol30700	O=C(/C=C/c1ccc(O)cc1)c1ccccc1
6.39	AttenGpKa training set	2	1	C[NH+](C)Cc1ccc(C[NH+](C)C)c(O)c1O	CN(C)Cc1ccc(C[NH+](C)C)c(O)c1O,C[NH+](C)Cc1ccc(C[NH+](C)C)c(O)c1[O-]	mol14442	CN(C)Cc1ccc(CN(C)C)c(O)c1O
7.22	AttenGpKa training set	2	1	C[NH+](C)Cc1cc(O)c(O)c(C[NH+](C)C)c1	C[NH+](C)Cc1cc(O)c([O-])c(C[NH+](C)C)c1,C[NH+](C)Cc1cc([O-])c(O)c(C[NH+](C)C)c1,CN(C)Cc1cc(O)c(O)c(C[NH+](C)C)c1,CN(C)Cc1cc(C[NH+](C)C)cc(O)c1O	mol14443	CN(C)Cc1cc(O)c(O)c(CN(C)C)c1
8.606666667	AttenGpKa training set	1	0	CC(C)(C)[NH2+]C[C@H](O)c1cc(O)cc(O)c1	CC(C)(C)NC[C@H](O)c1cc(O)cc(O)c1,CC(C)(C)[NH2+]C[C@H](O)c1cc([O-])cc(O)c1	mol126	CC(C)(C)NCC(O)c1cc(O)cc(O)c1
9.82	AttenGpKa training set	0	-1	CC(C)(C)NC[C@H](O)c1cc(O)cc(O)c1,CC(C)(C)[NH2+]C[C@H](O)c1cc([O-])cc(O)c1	CC(C)(C)NC[C@H](O)c1cc([O-])cc(O)c1,CC(C)(C)[NH2+]C[C@H](O)c1cc([O-])cc([O-])c1	mol126	CC(C)(C)NCC(O)c1cc(O)cc(O)c1
10.835	AttenGpKa training set	-1	-2	CC(C)(C)NC[C@H](O)c1cc([O-])cc(O)c1,CC(C)(C)[NH2+]C[C@H](O)c1cc([O-])cc([O-])c1	CC(C)(C)NC[C@H](O)c1cc([O-])cc([O-])c1	mol126	CC(C)(C)NCC(O)c1cc(O)cc(O)c1
7.47	AttenGpKa training set	0	-1	COc1c(O)cc(Cl)c(Cl)c1Cl	COc1c([O-])cc(Cl)c(Cl)c1Cl	mol30703	COc1c(O)cc(Cl)c(Cl)c1Cl
7.2	AttenGpKa training set	0	-1	COc1cc(Cl)c(Cl)c(Cl)c1O	COc1cc(Cl)c(Cl)c(Cl)c1[O-]	mol30704	COc1cc(Cl)c(Cl)c(Cl)c1O
6.79	AttenGpKa training set	0	-1	O=S(=O)(c1ccc(O)cc1)C(F)(F)F	O=S(=O)(c1ccc([O-])cc1)C(F)(F)F	mol30705	O=S(=O)(c1ccc(O)cc1)C(F)(F)F
7.87	AttenGpKa training set	0	-1	O=S(=O)(c1cccc(O)c1)C(F)(F)F	O=S(=O)(c1cccc([O-])c1)C(F)(F)F	mol30706	O=S(=O)(c1cccc(O)c1)C(F)(F)F
3.26	AttenGpKa training set	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
6.3	AttenGpKa training set	2	1	Cc1cc([C@H](N)C[OH2+])c(O)c([C@@H](N)C[OH2+])c1,Cc1cc([C@H]([NH3+])CO)c(O)c([C@@H]([NH3+])CO)c1,Cc1cc([C@H]([NH3+])CO)c(O)c([C@@H](N)C[OH2+])c1,Cc1cc([C@H](N)CO)c(O)c([C@@H]([NH3+])C[OH2+])c1	Cc1cc([C@H](N)CO)c(O)c([C@@H](N)C[OH2+])c1,Cc1cc([C@H]([NH3+])CO)c([O-])c([C@@H]([NH3+])CO)c1,Cc1cc([C@H]([NH3+])CO)c(O)c([C@@H](N)CO)c1	mol30710	Cc1cc(C(N)CO)c(O)c(C(N)CO)c1
9.0	AttenGpKa training set	1	0	Cc1cc([C@H](N)CO)c(O)c([C@@H](N)C[OH2+])c1,Cc1cc([C@H]([NH3+])CO)c([O-])c([C@@H]([NH3+])CO)c1,Cc1cc([C@H]([NH3+])CO)c(O)c([C@@H](N)CO)c1	Cc1cc([C@H](N)CO)c(O)c([C@@H](N)CO)c1,Cc1cc([C@H](N)CO)c([O-])c([C@@H]([NH3+])CO)c1	mol30710	Cc1cc(C(N)CO)c(O)c(C(N)CO)c1
5.77	AttenGpKa training set	2	1	C[NH+](C)Cc1cc(F)cc(C[NH+](C)C)c1O	C[NH+](C)Cc1cc(F)cc(C[NH+](C)C)c1[O-],CN(C)Cc1cc(F)cc(C[NH+](C)C)c1O	mol11806	CN(C)Cc1cc(F)cc(CN(C)C)c1O
5.48	AttenGpKa training set	0	-1	CCOC(=O)Oc1cc([N+](=O)[O-])ccc1O	CCOC(=O)Oc1cc([N+](=O)[O-])ccc1[O-]	mol30711	CCOC(=O)Oc1cc([N+](=O)[O-])ccc1O
9.54	AttenGpKa training set	0	-1	Cc1ccc(NC(=O)c2ccc(O)cc2)cc1	Cc1ccc(NC(=O)c2ccc([O-])cc2)cc1,Cc1ccc([N-]C(=O)c2ccc(O)cc2)cc1	mol30712	Cc1ccc(NC(=O)c2ccc(O)cc2)cc1
10.86	AttenGpKa training set	0	-1	C[NH+](C)Cc1cc(-c2ccccc2)ccc1[O-],CN(C)Cc1cc(-c2ccccc2)ccc1O	CN(C)Cc1cc(-c2ccccc2)ccc1[O-]	mol30713	CN(C)Cc1cc(-c2ccccc2)ccc1O
8.95	AttenGpKa training set	0	-1	Oc1cccc(OC(F)(F)C(F)(F)F)c1	[O-]c1cccc(OC(F)(F)C(F)(F)F)c1	mol30715	Oc1cccc(OC(F)(F)C(F)(F)F)c1
9.32	AttenGpKa training set	0	-1	Oc1ccc(OC(F)(F)C(F)(F)F)cc1	[O-]c1ccc(OC(F)(F)C(F)(F)F)cc1	mol30716	Oc1ccc(OC(F)(F)C(F)(F)F)cc1
9.53	AttenGpKa training set	0	-1	COc1ccc(O)c(C(=O)c2ccccc2)c1	COc1ccc([O-])c(C(=O)c2ccccc2)c1	mol30717	COc1ccc(O)c(C(=O)c2ccccc2)c1
9.44	AttenGpKa training set	0	-1	Cc1ccc(C(=O)Oc2ccccc2)c(O)c1	Cc1ccc(C(=O)Oc2ccccc2)c([O-])c1	mol15137	Cc1ccc(C(=O)Oc2ccccc2)c(O)c1
9.385	AttenGpKa training set	0	-1	COc1ccc(C(=O)c2ccccc2)c(O)c1	COc1ccc(C(=O)c2ccccc2)c([O-])c1	mol30718	COc1ccc(C(=O)c2ccccc2)c(O)c1
8.41	AttenGpKa training set	0	-1	O=C(OCc1ccccc1)c1ccc(O)cc1	O=C(OCc1ccccc1)c1ccc([O-])cc1	mol15140	O=C(OCc1ccccc1)c1ccc(O)cc1
8.63	AttenGpKa training set	0	-1	Cc1cccc(O)c1C(=O)Oc1ccccc1	Cc1cccc([O-])c1C(=O)Oc1ccccc1	mol15139	Cc1cccc(O)c1C(=O)Oc1ccccc1
0.477666667	AttenGpKa training set	0	-1	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1	mol2572	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
10.62	AttenGpKa training set	0	-1	CN(C)Cc1cc(Br)ccc1O,C[NH+](C)Cc1cc(Br)ccc1[O-]	CN(C)Cc1cc(Br)ccc1[O-]	mol12693	CN(C)Cc1cc(Br)ccc1O
5.97	AttenGpKa training set	0	-1	Oc1cc(Cl)c(Cl)c(Cl)c1Cl	[O-]c1cc(Cl)c(Cl)c(Cl)c1Cl	mol436	Oc1cc(Cl)c(Cl)c(Cl)c1Cl
5.136666667	AttenGpKa training set	0	-1	Oc1c(Cl)c(Cl)cc(Cl)c1Cl	[O-]c1c(Cl)c(Cl)cc(Cl)c1Cl	mol438	Oc1c(Cl)c(Cl)cc(Cl)c1Cl
5.335	AttenGpKa training set	0	-1	Oc1c(Cl)cc(Cl)c(Cl)c1Cl	[O-]c1c(Cl)cc(Cl)c(Cl)c1Cl	mol437	Oc1c(Cl)cc(Cl)c(Cl)c1Cl
-3.0	AttenGpKa training set	0	-1	O=C1C(O)=C([N+](=O)[O-])C(=O)C(O)=C1[N+](=O)[O-]	O=C1C(O)=C([N+](=O)[O-])C(=O)C([O-])=C1[N+](=O)[O-]	mol9611	O=C1C(O)=C([N+](=O)[O-])C(=O)C(O)=C1[N+](=O)[O-]
-0.5	AttenGpKa training set	0	-1	O=C1C(O)=C([N+](=O)[O-])C(=O)C(O)=C1[N+](=O)[O-]	O=C1C(O)=C([N+](=O)[O-])C(=O)C([O-])=C1[N+](=O)[O-]	mol9611	O=C1C(O)=C([N+](=O)[O-])C(=O)C(O)=C1[N+](=O)[O-]
8.26	AttenGpKa training set	0	-1	Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1	[O-]c1cc(C(F)(F)F)cc(C(F)(F)F)c1	mol30722	Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1
10.76	AttenGpKa training set	-1	-2	O=C(Oc1ccccc1)c1ccc([O-])cc1O,O=C(Oc1ccccc1)c1ccc(O)cc1[O-]	O=C(Oc1ccccc1)c1ccc([O-])cc1[O-]	mol30723	O=C(Oc1ccccc1)c1ccc(O)cc1O
-1.19	AttenGpKa training set	2	1	Oc1ccc(/[NH+]=[NH+]/c2ccccc2O)c(O)c1	[O-]c1cc(O)ccc1/[NH+]=[NH+]/c1ccccc1O,Oc1ccc(/N=[NH+]/c2ccccc2O)c(O)c1,[O-]c1ccccc1/[NH+]=[NH+]/c1ccc(O)cc1O,[O-]c1ccc(/[NH+]=[NH+]/c2ccccc2O)c(O)c1,Oc1ccc(/[NH+]=N/c2ccccc2O)c(O)c1	mol30724	Oc1ccc(/N=N/c2ccccc2O)c(O)c1
6.08	AttenGpKa training set	0	-1	[O-]c1ccc(/[NH+]=[NH+]/c2ccccc2O)c([O-])c1,Oc1ccc(/N=N/c2ccccc2O)c(O)c1,[O-]c1cc(O)ccc1/N=[NH+]/c1ccccc1O,[O-]c1ccc(/[NH+]=[NH+]/c2ccccc2[O-])c(O)c1,[O-]c1ccccc1/[NH+]=[NH+]/c1ccc(O)cc1[O-],[O-]c1ccc(/N=[NH+]/c2ccccc2O)c(O)c1,[O-]c1cc(O)ccc1/[NH+]=N/c1ccccc1O,[O-]c1ccccc1/[NH+]=N/c1ccc(O)cc1O,[O-]c1ccc(/[NH+]=N/c2ccccc2O)c(O)c1,[O-]c1ccccc1/N=[NH+]/c1ccc(O)cc1O	[O-]c1ccc(/[NH+]=[NH+]/c2ccccc2[O-])c([O-])c1,[O-]c1ccc(/N=N/c2ccccc2O)c(O)c1,[O-]c1ccc(/N=[NH+]/c2ccccc2[O-])c(O)c1,[O-]c1ccc(/N=[NH+]/c2ccccc2O)c([O-])c1,[O-]c1ccc(/[NH+]=N/c2ccccc2O)c([O-])c1,[O-]c1ccccc1/N=N/c1ccc(O)cc1O,[O-]c1cc(O)ccc1/N=N/c1ccccc1O,[O-]c1cc(O)ccc1/N=[NH+]/c1ccccc1[O-],[O-]c1ccccc1/N=[NH+]/c1ccc(O)cc1[O-],[O-]c1ccc(/[NH+]=N/c2ccccc2[O-])c(O)c1	mol30724	Oc1ccc(/N=N/c2ccccc2O)c(O)c1
10.76	AttenGpKa training set	-2	-3	[O-]c1ccccc1/N=N/c1ccc(O)cc1[O-],[O-]c1ccc(/N=N/c2ccccc2O)c([O-])c1,[O-]c1ccc(/N=N/c2ccccc2[O-])c(O)c1,[O-]c1ccc(/N=[NH+]/c2ccccc2[O-])c([O-])c1,[O-]c1ccc(/[NH+]=N/c2ccccc2[O-])c([O-])c1	[O-]c1ccc(/N=N/c2ccccc2[O-])c([O-])c1	mol30724	Oc1ccc(/N=N/c2ccccc2O)c(O)c1
15.09	AttenGpKa training set	-2	-3	[O-]c1ccccc1/N=N/c1ccc(O)cc1[O-],[O-]c1ccc(/N=N/c2ccccc2O)c([O-])c1,[O-]c1ccc(/N=N/c2ccccc2[O-])c(O)c1,[O-]c1ccc(/N=[NH+]/c2ccccc2[O-])c([O-])c1,[O-]c1ccc(/[NH+]=N/c2ccccc2[O-])c([O-])c1	[O-]c1ccc(/N=N/c2ccccc2[O-])c([O-])c1	mol30724	Oc1ccc(/N=N/c2ccccc2O)c(O)c1
8.66	AttenGpKa training set	0	-1	CCOP(=O)(OCC)c1cccc(O)c1	CCOP(=O)(OCC)c1cccc([O-])c1	mol30725	CCOP(=O)(OCC)c1cccc(O)c1
8.28	AttenGpKa training set	0	-1	CCOP(=O)(OCC)c1ccc(O)cc1	CCOP(=O)(OCC)c1ccc([O-])cc1	mol30726	CCOP(=O)(OCC)c1ccc(O)cc1
8.7	AttenGpKa training set	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
9.07	AttenGpKa training set	0	-1	O=C(c1ccccc1)c1cc(Cl)ccc1O	O=C(c1ccccc1)c1cc(Cl)ccc1[O-]	mol30729	O=C(c1ccccc1)c1cc(Cl)ccc1O
8.3	AttenGpKa training set	0	-1	O=C(c1ccccc1)c1ccc(Cl)cc1O	O=C(c1ccccc1)c1ccc(Cl)cc1[O-]	mol30730	O=C(c1ccccc1)c1ccc(Cl)cc1O
6.8	AttenGpKa training set	-1	-2	Cc1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1[O-],Cc1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1O	Cc1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1[O-]	mol30734	Cc1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1O
7.0	AttenGpKa training set	0	-1	O=C1C=CC(=Nc2ccc(O)c(Cl)c2)C=C1,O=C1C=CC(=[NH+]c2ccc([O-])c(Cl)c2)C=C1	O=C1C=CC(=Nc2ccc([O-])c(Cl)c2)C=C1	mol30735	O=C1C=CC(=Nc2ccc(O)c(Cl)c2)C=C1
11.96	AttenGpKa training set	0	-1	C[NH+](C)Cc1cc(C2CCCCC2)ccc1[O-],CN(C)Cc1cc(C2CCCCC2)ccc1O	CN(C)Cc1cc(C2CCCCC2)ccc1[O-]	mol30736	CN(C)Cc1cc(C2CCCCC2)ccc1O
3.02	AttenGpKa training set	0	-1	O=[N+]([O-])c1cc([N+](=O)[O-])c2ccccc2c1O	O=[N+]([O-])c1cc([N+](=O)[O-])c2ccccc2c1[O-]	mol30739	O=[N+]([O-])c1cc([N+](=O)[O-])c2ccccc2c1O
8.2	AttenGpKa training set	0	-1	CC(=O)CC[C@]1(C)OC(=O)c2c(O)cccc21	CC(=O)CC[C@]1(C)OC(=O)c2c([O-])cccc21,CC(=O)[CH-]C[C@]1(C)OC(=O)c2c(O)cccc21,[CH2-]C(=O)CC[C@]1(C)OC(=O)c2c(O)cccc21	mol30741	CC(=O)CCC1(C)OC(=O)c2c(O)cccc21
8.05	AttenGpKa training set	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
8.18	AttenGpKa training set	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
5.72	AttenGpKa training set	0	-1	Cc1n[nH+]c(/N=[NH+]/c2ccc([O-])cc2[O-])s1,Cc1[nH+]nc(/N=N/c2ccc([O-])cc2O)s1,Cc1nnc(/[NH+]=N/c2ccc([O-])cc2O)s1,Cc1n[nH+]c(/N=N/c2ccc(O)cc2[O-])s1,Cc1nnc(/[NH+]=[NH+]/c2ccc([O-])cc2[O-])s1,Cc1[nH+]nc(/N=[NH+]/c2ccc([O-])cc2[O-])s1,Cc1[nH+]nc(/N=N/c2ccc(O)cc2[O-])s1,Cc1nnc(/N=[NH+]/c2ccc([O-])cc2O)s1,Cc1nnc(/N=[NH+]/c2ccc(O)cc2[O-])s1,Cc1n[nH+]c(/[NH+]=N/c2ccc([O-])cc2[O-])s1,Cc1nnc(/[NH+]=N/c2ccc(O)cc2[O-])s1,Cc1[nH+][nH+]c(/N=N/c2ccc([O-])cc2[O-])s1,Cc1nnc(/N=N/c2ccc(O)cc2O)s1,Cc1n[nH+]c(/N=N/c2ccc([O-])cc2O)s1,Cc1[nH+]nc(/[NH+]=N/c2ccc([O-])cc2[O-])s1	Cc1nnc(/N=N/c2ccc(O)cc2[O-])s1,Cc1nnc(/N=[NH+]/c2ccc([O-])cc2[O-])s1,Cc1nnc(/N=N/c2ccc([O-])cc2O)s1,Cc1[nH+]nc(/N=N/c2ccc([O-])cc2[O-])s1,Cc1nnc(/[NH+]=N/c2ccc([O-])cc2[O-])s1,Cc1n[nH+]c(/N=N/c2ccc([O-])cc2[O-])s1	mol30744	Cc1nnc(/N=N/c2ccc(O)cc2O)s1
8.09	AttenGpKa training set	0	-1	Cc1n[nH+]c(/N=[NH+]/c2ccc([O-])cc2[O-])s1,Cc1[nH+]nc(/N=N/c2ccc([O-])cc2O)s1,Cc1nnc(/[NH+]=N/c2ccc([O-])cc2O)s1,Cc1n[nH+]c(/N=N/c2ccc(O)cc2[O-])s1,Cc1nnc(/[NH+]=[NH+]/c2ccc([O-])cc2[O-])s1,Cc1[nH+]nc(/N=[NH+]/c2ccc([O-])cc2[O-])s1,Cc1[nH+]nc(/N=N/c2ccc(O)cc2[O-])s1,Cc1nnc(/N=[NH+]/c2ccc([O-])cc2O)s1,Cc1nnc(/N=[NH+]/c2ccc(O)cc2[O-])s1,Cc1n[nH+]c(/[NH+]=N/c2ccc([O-])cc2[O-])s1,Cc1nnc(/[NH+]=N/c2ccc(O)cc2[O-])s1,Cc1[nH+][nH+]c(/N=N/c2ccc([O-])cc2[O-])s1,Cc1nnc(/N=N/c2ccc(O)cc2O)s1,Cc1n[nH+]c(/N=N/c2ccc([O-])cc2O)s1,Cc1[nH+]nc(/[NH+]=N/c2ccc([O-])cc2[O-])s1	Cc1nnc(/N=N/c2ccc(O)cc2[O-])s1,Cc1nnc(/N=[NH+]/c2ccc([O-])cc2[O-])s1,Cc1nnc(/N=N/c2ccc([O-])cc2O)s1,Cc1[nH+]nc(/N=N/c2ccc([O-])cc2[O-])s1,Cc1nnc(/[NH+]=N/c2ccc([O-])cc2[O-])s1,Cc1n[nH+]c(/N=N/c2ccc([O-])cc2[O-])s1	mol30744	Cc1nnc(/N=N/c2ccc(O)cc2O)s1
7.3	AttenGpKa training set	1	0	C[N+](C)(C)CC(=O)c1ccc(O)cc1	C[N+](C)(C)CC(=O)c1ccc([O-])cc1,C[N+](C)(C)[CH-]C(=O)c1ccc(O)cc1	mol30746	C[N+](C)(C)CC(=O)c1ccc(O)cc1
12.15	AttenGpKa training set	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
6.3	AttenGpKa training set	0	-1	Oc1c(Cl)cc(-c2ccccc2)cc1Cl	[O-]c1c(Cl)cc(-c2ccccc2)cc1Cl	mol30749	Oc1c(Cl)cc(-c2ccccc2)cc1Cl
4.5	AttenGpKa training set	0	-1	O=[N+]([O-])c1cc([N+](=O)[O-])c2c(c1O)CCCC2	O=[N+]([O-])c1cc([N+](=O)[O-])c2c(c1[O-])CCCC2	mol30751	O=[N+]([O-])c1cc([N+](=O)[O-])c2c(c1O)CCCC2
10.8	AttenGpKa training set	-1	-2	CC(C)(C)c1cc(C(C)(C)C)c(O)c([O-])c1O,CC(C)(C)c1cc(C(C)(C)C)c(O)c(O)c1[O-]	CC(C)(C)c1cc(C(C)(C)C)c([O-])c(O)c1[O-],CC(C)(C)c1cc(C(C)(C)C)c(O)c([O-])c1[O-]	mol30753	CC(C)(C)c1cc(C(C)(C)C)c(O)c(O)c1O
6.33	AttenGpKa training set	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
8.7	AttenGpKa training set	-1	-2	[NH3+]c1cccc2c([O-])ccc(S(=O)(=O)[O-])c12,Nc1cccc2c([O-])ccc(S(=O)(=O)O)c12,Nc1cccc2c(O)ccc(S(=O)(=O)[O-])c12	Nc1cccc2c([O-])ccc(S(=O)(=O)[O-])c12	mol30754	Nc1cccc2c(O)ccc(S(=O)(=O)O)c12
4.78	AttenGpKa training set	0	-1	[NH3+]c1cccc2c(O)ccc(S(=O)(=O)[O-])c12,[NH3+]c1cccc2c([O-])ccc(S(=O)(=O)O)c12,Nc1cccc2c(O)ccc(S(=O)(=O)O)c12	[NH3+]c1cccc2c([O-])ccc(S(=O)(=O)[O-])c12,Nc1cccc2c([O-])ccc(S(=O)(=O)O)c12,Nc1cccc2c(O)ccc(S(=O)(=O)[O-])c12	mol30754	Nc1cccc2c(O)ccc(S(=O)(=O)O)c12
9.0	AttenGpKa training set	-1	-2	Nc1cccc2c(O)c(S(=O)(=O)[O-])ccc12,[NH3+]c1cccc2c([O-])c(S(=O)(=O)[O-])ccc12,Nc1cccc2c([O-])c(S(=O)(=O)O)ccc12	Nc1cccc2c([O-])c(S(=O)(=O)[O-])ccc12	mol30755	Nc1cccc2c(O)c(S(=O)(=O)O)ccc12
3.87	AttenGpKa training set	0	-1	[NH3+]c1cccc2c(O)c(S(=O)(=O)[O-])ccc12,Nc1cccc2c(O)c(S(=O)(=O)O)ccc12,[NH3+]c1cccc2c([O-])c(S(=O)(=O)O)ccc12	Nc1cccc2c(O)c(S(=O)(=O)[O-])ccc12,[NH3+]c1cccc2c([O-])c(S(=O)(=O)[O-])ccc12,Nc1cccc2c([O-])c(S(=O)(=O)O)ccc12	mol30755	Nc1cccc2c(O)c(S(=O)(=O)O)ccc12
9.6	AttenGpKa training set	-1	-2	Nc1c(S(=O)(=O)O)ccc2c([O-])cccc12,[NH3+]c1c(S(=O)(=O)[O-])ccc2c([O-])cccc12,Nc1c(S(=O)(=O)[O-])ccc2c(O)cccc12	Nc1c(S(=O)(=O)[O-])ccc2c([O-])cccc12	mol30756	Nc1c(S(=O)(=O)O)ccc2c(O)cccc12
1.48	AttenGpKa training set	0	-1	[NH3+]c1c(S(=O)(=O)[O-])ccc2c(O)cccc12,Nc1c(S(=O)(=O)O)ccc2c(O)cccc12,[NH3+]c1c(S(=O)(=O)O)ccc2c([O-])cccc12	Nc1c(S(=O)(=O)O)ccc2c([O-])cccc12,[NH3+]c1c(S(=O)(=O)[O-])ccc2c([O-])cccc12,Nc1c(S(=O)(=O)[O-])ccc2c(O)cccc12	mol30756	Nc1c(S(=O)(=O)O)ccc2c(O)cccc12
11.7	AttenGpKa training set	-1	-2	[NH3+]c1ccc(S(=O)(=O)[O-])c2c([O-])cccc12,Nc1ccc(S(=O)(=O)[O-])c2c(O)cccc12,Nc1ccc(S(=O)(=O)O)c2c([O-])cccc12	Nc1ccc(S(=O)(=O)[O-])c2c([O-])cccc12	mol30757	Nc1ccc(S(=O)(=O)O)c2c(O)cccc12
2.36	AttenGpKa training set	0	-1	Nc1ccc(S(=O)(=O)O)c2c(O)cccc12,[NH3+]c1ccc(S(=O)(=O)O)c2c([O-])cccc12,[NH3+]c1ccc(S(=O)(=O)[O-])c2c(O)cccc12	[NH3+]c1ccc(S(=O)(=O)[O-])c2c([O-])cccc12,Nc1ccc(S(=O)(=O)[O-])c2c(O)cccc12,Nc1ccc(S(=O)(=O)O)c2c([O-])cccc12	mol30757	Nc1ccc(S(=O)(=O)O)c2c(O)cccc12
8.6	AttenGpKa training set	-1	-2	Nc1ccc2c(O)cc(S(=O)(=O)[O-])cc2c1,Nc1ccc2c([O-])cc(S(=O)(=O)O)cc2c1,[NH3+]c1ccc2c([O-])cc(S(=O)(=O)[O-])cc2c1	Nc1ccc2c([O-])cc(S(=O)(=O)[O-])cc2c1	mol30758	Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1
4.006666667	AttenGpKa training set	0	-1	[NH3+]c1ccc2c(O)cc(S(=O)(=O)[O-])cc2c1,[NH3+]c1ccc2c([O-])cc(S(=O)(=O)O)cc2c1,Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1	Nc1ccc2c(O)cc(S(=O)(=O)[O-])cc2c1,Nc1ccc2c([O-])cc(S(=O)(=O)O)cc2c1,[NH3+]c1ccc2c([O-])cc(S(=O)(=O)[O-])cc2c1	mol30758	Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1
8.94	AttenGpKa training set	-1	-2	[NH3+]c1ccc2cc(S(=O)(=O)[O-])cc([O-])c2c1,Nc1ccc2cc(S(=O)(=O)O)cc([O-])c2c1,Nc1ccc2cc(S(=O)(=O)[O-])cc(O)c2c1	Nc1ccc2cc(S(=O)(=O)[O-])cc([O-])c2c1	mol30759	Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1
3.945	AttenGpKa training set	0	-1	[NH3+]c1ccc2cc(S(=O)(=O)[O-])cc(O)c2c1,Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1,[NH3+]c1ccc2cc(S(=O)(=O)O)cc([O-])c2c1	[NH3+]c1ccc2cc(S(=O)(=O)[O-])cc([O-])c2c1,Nc1ccc2cc(S(=O)(=O)O)cc([O-])c2c1,Nc1ccc2cc(S(=O)(=O)[O-])cc(O)c2c1	mol30759	Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1
9.0	AttenGpKa training set	-1	-2	Nc1cccc2c(O)cc(S(=O)(=O)[O-])cc12,[NH3+]c1cccc2c([O-])cc(S(=O)(=O)[O-])cc12,Nc1cccc2c([O-])cc(S(=O)(=O)O)cc12	Nc1cccc2c([O-])cc(S(=O)(=O)[O-])cc12	mol30760	Nc1cccc2c(O)cc(S(=O)(=O)O)cc12
4.3	AttenGpKa training set	0	-1	[NH3+]c1cccc2c(O)cc(S(=O)(=O)[O-])cc12,Nc1cccc2c(O)cc(S(=O)(=O)O)cc12,[NH3+]c1cccc2c([O-])cc(S(=O)(=O)O)cc12	Nc1cccc2c(O)cc(S(=O)(=O)[O-])cc12,[NH3+]c1cccc2c([O-])cc(S(=O)(=O)[O-])cc12,Nc1cccc2c([O-])cc(S(=O)(=O)O)cc12	mol30760	Nc1cccc2c(O)cc(S(=O)(=O)O)cc12
6.24	AttenGpKa training set	0	-1	Oc1c(Cl)cc(Br)cc1Cl	[O-]c1c(Cl)cc(Br)cc1Cl	mol2011	Oc1c(Cl)cc(Br)cc1Cl
8.175	AttenGpKa training set	-1	-2	O=S(=O)([O-])c1ccc2cc(O)c(O)cc2c1,O=S(=O)(O)c1ccc2cc([O-])c(O)cc2c1,O=S(=O)(O)c1ccc2cc(O)c([O-])cc2c1	O=S(=O)(O)c1ccc2cc([O-])c([O-])cc2c1,O=S(=O)([O-])c1ccc2cc(O)c([O-])cc2c1,O=S(=O)([O-])c1ccc2cc([O-])c(O)cc2c1	mol11311	O=S(=O)(O)c1ccc2cc(O)c(O)cc2c1
11.955	AttenGpKa training set	-2	-3	O=S(=O)(O)c1ccc2cc([O-])c([O-])cc2c1,O=S(=O)([O-])c1ccc2cc(O)c([O-])cc2c1,O=S(=O)([O-])c1ccc2cc([O-])c(O)cc2c1	O=S(=O)([O-])c1ccc2cc([O-])c([O-])cc2c1	mol11311	O=S(=O)(O)c1ccc2cc(O)c(O)cc2c1
9.0	AttenGpKa training set	-1	-2	O=S(=O)(O)c1cc2ccccc2c([O-])c1O,O=S(=O)([O-])c1cc2ccccc2c(O)c1O,O=S(=O)(O)c1cc2ccccc2c(O)c1[O-]	O=S(=O)([O-])c1cc2ccccc2c([O-])c1O,O=S(=O)([O-])c1cc2ccccc2c(O)c1[O-],O=S(=O)(O)c1cc2ccccc2c([O-])c1[O-]	mol30761	O=S(=O)(O)c1cc2ccccc2c(O)c1O
7.8	AttenGpKa training set	-1	-2	O=S(=O)(O)c1cc(O)c([O-])c2ccccc12,O=S(=O)([O-])c1cc(O)c(O)c2ccccc12,O=S(=O)(O)c1cc([O-])c(O)c2ccccc12	O=S(=O)([O-])c1cc(O)c([O-])c2ccccc12,O=S(=O)(O)c1cc([O-])c([O-])c2ccccc12,O=S(=O)([O-])c1cc([O-])c(O)c2ccccc12	mol30762	O=S(=O)(O)c1cc(O)c(O)c2ccccc12
8.8	AttenGpKa training set	-1	-2	O=S(=O)(O)c1cc([O-])c2ccccc2c1O,O=S(=O)([O-])c1cc(O)c2ccccc2c1O,O=S(=O)(O)c1cc(O)c2ccccc2c1[O-]	O=S(=O)(O)c1cc([O-])c2ccccc2c1[O-],O=S(=O)([O-])c1cc(O)c2ccccc2c1[O-],O=S(=O)([O-])c1cc([O-])c2ccccc2c1O	mol30763	O=S(=O)(O)c1cc(O)c2ccccc2c1O
4.11	AttenGpKa training set	0	-1	CC(C)(C)c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1	CC(C)(C)c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1	mol30764	CC(C)(C)c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
4.7	AttenGpKa training set	0	-1	CC(C)(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	CC(C)(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol30765	CC(C)(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
4.1	AttenGpKa training set	0	-1	Cc1cc([N+](=O)[O-])c(C(C)C)c(O)c1[N+](=O)[O-]	Cc1cc([N+](=O)[O-])c(C(C)C)c([O-])c1[N+](=O)[O-]	mol30766	Cc1cc([N+](=O)[O-])c(C(C)C)c(O)c1[N+](=O)[O-]
4.62	AttenGpKa training set	0	-1	CC[C@H](C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	CC[C@H](C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol21723	CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
4.5	AttenGpKa training set	0	-1	Cc1cc([N+](=O)[O-])c(C(C)C)c([N+](=O)[O-])c1O	Cc1cc([N+](=O)[O-])c(C(C)C)c([N+](=O)[O-])c1[O-]	mol30767	Cc1cc([N+](=O)[O-])c(C(C)C)c([N+](=O)[O-])c1O
7.05	AttenGpKa training set	0	-1	CC(=O)c1ccc(O)c(C(=O)c2ccccc2)c1	CC(=O)c1ccc([O-])c(C(=O)c2ccccc2)c1,[CH2-]C(=O)c1ccc(O)c(C(=O)c2ccccc2)c1	mol30769	CC(=O)c1ccc(O)c(C(=O)c2ccccc2)c1
8.9	AttenGpKa training set	0	-1	O=C(/C=C/c1ccccc1)Oc1ccccc1O	O=C(/C=C/c1ccccc1)Oc1ccccc1[O-]	mol30770	O=C(/C=C/c1ccccc1)Oc1ccccc1O
9.39	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(/C=C/c2ccc(O)cc2)cc1	O=[N+]([O-])c1ccc(/C=C/c2ccc([O-])cc2)cc1	mol30773	O=[N+]([O-])c1ccc(/C=C/c2ccc(O)cc2)cc1
6.8	AttenGpKa training set	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
11.8	AttenGpKa training set	0	-1	CN(C)Cc1cc(Cc2ccccc2)ccc1O,C[NH+](C)Cc1cc(Cc2ccccc2)ccc1[O-]	CN(C)Cc1cc(Cc2ccccc2)ccc1[O-]	mol30774	CN(C)Cc1cc(Cc2ccccc2)ccc1O
7.7	AttenGpKa training set	-1	-2	O=S(=O)(O)c1cc(Cl)cc(Cl)c1[O-],O=S(=O)([O-])c1cc(Cl)cc(Cl)c1O	O=S(=O)([O-])c1cc(Cl)cc(Cl)c1[O-]	mol30775	O=S(=O)(O)c1cc(Cl)cc(Cl)c1O
2.45	AttenGpKa training set	0	-1	COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol30776	COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
5.2	AttenGpKa training set	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
1.0	AttenGpKa training set	0	-1	Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-]	Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c([O-])c1[N+](=O)[O-]	mol10091	Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-]
5.96	AttenGpKa training set	0	-1	O=C(c1ccccc1)c1cc([N+](=O)[O-])ccc1O	O=C(c1ccccc1)c1cc([N+](=O)[O-])ccc1[O-]	mol30779	O=C(c1ccccc1)c1cc([N+](=O)[O-])ccc1O
7.07	AttenGpKa training set	0	-1	O=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1O	O=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1[O-]	mol30780	O=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1O
9.55	AttenGpKa training set	0	-1	COc1ccc(NC(=O)c2ccc(O)cc2)cc1	COc1ccc(NC(=O)c2ccc([O-])cc2)cc1,COc1ccc([N-]C(=O)c2ccc(O)cc2)cc1	mol30783	COc1ccc(NC(=O)c2ccc(O)cc2)cc1
8.3	AttenGpKa training set	0	-1	O=C1CCCc2c1c(O)c1c(O)cccc1c2O	O=C1CCCc2c1c([O-])c1c(O)cccc1c2O,O=C1CCCc2c1c(O)c1c([O-])cccc1c2O,O=C1[CH-]CCc2c1c(O)c1c(O)cccc1c2O,O=C1CCCc2c1c(O)c1c(O)cccc1c2[O-]	mol30784	O=C1CCCc2c1c(O)c1c(O)cccc1c2O
4.7	AttenGpKa training set	0	-1	Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2C	Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@@H]2C,Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@@H]2C	mol30785	Cc1c2c(c(O)c3c(O)cccc13)C(=O)OC2C
10.2	AttenGpKa training set	-1	-2	Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@@H]2C,Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@@H]2C	Cc1c2c(c([O-])c3c([O-])cccc13)C(=O)O[C@@H]2C	mol30785	Cc1c2c(c(O)c3c(O)cccc13)C(=O)OC2C
9.1	AttenGpKa training set	0	-1	COc1ccc(C(=O)Oc2ccccc2)c(O)c1	COc1ccc(C(=O)Oc2ccccc2)c([O-])c1	mol30786	COc1ccc(C(=O)Oc2ccccc2)c(O)c1
8.46	AttenGpKa training set	0	-1	COc1cccc(O)c1C(=O)Oc1ccccc1	COc1cccc([O-])c1C(=O)Oc1ccccc1	mol30787	COc1cccc(O)c1C(=O)Oc1ccccc1
4.5435	AttenGpKa training set	-1	-2	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1[O-]	O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1[O-]	mol9612	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O
0.9	AttenGpKa training set	0	-1	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1[O-]	mol9612	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O
5.46	AttenGpKa training set	0	-1	Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl	[O-]c1c(O)c(Cl)c(Cl)c(Cl)c1Cl	mol9607	Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl
8.9	AttenGpKa training set	0	-1	Cc1cc(O)c(-c2cc(O)c(C)cc2O)cc1O	Cc1cc(O)c(-c2cc(O)c(C)cc2O)cc1[O-],Cc1cc([O-])c(-c2cc(O)c(C)cc2O)cc1O	mol30794	Cc1cc(O)c(-c2cc(O)c(C)cc2O)cc1O
9.5	AttenGpKa training set	0	-1	O=C(Nc1ccc(Cl)cc1)c1ccc(O)cc1	O=C(Nc1ccc(Cl)cc1)c1ccc([O-])cc1,O=C([N-]c1ccc(Cl)cc1)c1ccc(O)cc1	mol30797	O=C(Nc1ccc(Cl)cc1)c1ccc(O)cc1
-1.11	AttenGpKa training set	2	1	Oc1ccc(/[NH+]=[NH+]/c2ccccc2Cl)c(O)c1	Oc1ccc(/[NH+]=N/c2ccccc2Cl)c(O)c1,Oc1ccc(/N=[NH+]/c2ccccc2Cl)c(O)c1,[O-]c1ccc(/[NH+]=[NH+]/c2ccccc2Cl)c(O)c1,[O-]c1cc(O)ccc1/[NH+]=[NH+]/c1ccccc1Cl	mol30799	Oc1ccc(/N=N/c2ccccc2Cl)c(O)c1
2.23	AttenGpKa training set	1	0	Oc1ccc(/[NH+]=N/c2ccccc2Cl)c(O)c1,Oc1ccc(/N=[NH+]/c2ccccc2Cl)c(O)c1,[O-]c1ccc(/[NH+]=[NH+]/c2ccccc2Cl)c(O)c1,[O-]c1cc(O)ccc1/[NH+]=[NH+]/c1ccccc1Cl	[O-]c1cc(O)ccc1/[NH+]=N/c1ccccc1Cl,[O-]c1cc(O)ccc1/N=[NH+]/c1ccccc1Cl,[O-]c1ccc(/[NH+]=N/c2ccccc2Cl)c(O)c1,Oc1ccc(/N=N/c2ccccc2Cl)c(O)c1,[O-]c1ccc(/[NH+]=[NH+]/c2ccccc2Cl)c([O-])c1,[O-]c1ccc(/N=[NH+]/c2ccccc2Cl)c(O)c1	mol30799	Oc1ccc(/N=N/c2ccccc2Cl)c(O)c1
6.19	AttenGpKa training set	0	-1	[O-]c1cc(O)ccc1/[NH+]=N/c1ccccc1Cl,[O-]c1cc(O)ccc1/N=[NH+]/c1ccccc1Cl,[O-]c1ccc(/[NH+]=N/c2ccccc2Cl)c(O)c1,Oc1ccc(/N=N/c2ccccc2Cl)c(O)c1,[O-]c1ccc(/[NH+]=[NH+]/c2ccccc2Cl)c([O-])c1,[O-]c1ccc(/N=[NH+]/c2ccccc2Cl)c(O)c1	[O-]c1ccc(/N=[NH+]/c2ccccc2Cl)c([O-])c1,[O-]c1ccc(/[NH+]=N/c2ccccc2Cl)c([O-])c1,[O-]c1cc(O)ccc1/N=N/c1ccccc1Cl,[O-]c1ccc(/N=N/c2ccccc2Cl)c(O)c1	mol30799	Oc1ccc(/N=N/c2ccccc2Cl)c(O)c1
12.69	AttenGpKa training set	-1	-2	[O-]c1ccc(/N=[NH+]/c2ccccc2Cl)c([O-])c1,[O-]c1ccc(/[NH+]=N/c2ccccc2Cl)c([O-])c1,[O-]c1cc(O)ccc1/N=N/c1ccccc1Cl,[O-]c1ccc(/N=N/c2ccccc2Cl)c(O)c1	[O-]c1ccc(/N=N/c2ccccc2Cl)c([O-])c1	mol30799	Oc1ccc(/N=N/c2ccccc2Cl)c(O)c1
7.88	AttenGpKa training set	0	-1	Cc1nnc(/N=[NH+]/c2cc(C)c(C)cc2[O-])s1,Cc1nnc(/[NH+]=N/c2cc(C)c(C)cc2[O-])s1,Cc1nnc(/N=N/c2cc(C)c(C)cc2O)s1,Cc1[nH+]nc(/N=N/c2cc(C)c(C)cc2[O-])s1,Cc1n[nH+]c(/N=N/c2cc(C)c(C)cc2[O-])s1	Cc1nnc(/N=N/c2cc(C)c(C)cc2[O-])s1	mol30800	Cc1nnc(/N=N/c2cc(C)c(C)cc2O)s1
8.68	AttenGpKa training set	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
9.53	AttenGpKa training set	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
7.79	AttenGpKa training set	0	-1	Oc1ccc(Br)cc1Br	[O-]c1ccc(Br)cc1Br	mol727	Oc1ccc(Br)cc1Br
6.67	AttenGpKa training set	0	-1	Oc1c(Br)cccc1Br	[O-]c1c(Br)cccc1Br	mol728	Oc1c(Br)cccc1Br
8.06	AttenGpKa training set	0	-1	Oc1cc(Br)cc(Br)c1	[O-]c1cc(Br)cc(Br)c1	mol9614	Oc1cc(Br)cc(Br)c1
10.0	AttenGpKa training set	0	-1	Oc1ccc(SSc2ccc(O)cc2)cc1	[O-]c1ccc(SSc2ccc(O)cc2)cc1	mol30803	Oc1ccc(SSc2ccc(O)cc2)cc1
10.5	AttenGpKa training set	0	-1	Oc1ccc(SSc2ccc(O)cc2)cc1	[O-]c1ccc(SSc2ccc(O)cc2)cc1	mol30803	Oc1ccc(SSc2ccc(O)cc2)cc1
9.0	AttenGpKa training set	0	-1	CC(=O)NCc1cc(C)cc(CNC(C)=O)c1O	CC(=O)NCc1cc(C)cc(CNC(C)=O)c1[O-]	mol14870	CC(=O)NCc1cc(C)cc(CNC(C)=O)c1O
10.8	AttenGpKa training set	-1	-2	CC(C)(C)c1cc(C(=O)[O-])cc(C(C)(C)C)c1O,CC(C)(C)c1cc(C(=O)O)cc(C(C)(C)C)c1[O-]	CC(C)(C)c1cc(C(=O)[O-])cc(C(C)(C)C)c1[O-]	mol12018	CC(C)(C)c1cc(C(=O)O)cc(C(C)(C)C)c1O
6.65	AttenGpKa training set	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
8.59	AttenGpKa training set	0	-1	O=C1CCCc2cc([N+](=O)[O-])c([N+](=O)[O-])c(O)c21	O=C1[CH-]CCc2cc([N+](=O)[O-])c([N+](=O)[O-])c(O)c21,O=C1CCCc2cc([N+](=O)[O-])c([N+](=O)[O-])c([O-])c21	mol30806	O=C1CCCc2cc([N+](=O)[O-])c([N+](=O)[O-])c(O)c21
8.58	AttenGpKa training set	0	-1	Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O	Cc1cc(O)c2c(c1)C(=O)c1cccc([O-])c1C2=O,Cc1cc([O-])c2c(c1)C(=O)c1cccc(O)c1C2=O	mol30809	Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
-2.5	AttenGpKa training set	3	2	C[N+](C)=C1C=CC(=[NH+]c2ccc([NH+](C)C)cc2)C=C1	C[N+](C)=C1C=CC(=Nc2ccc([NH+](C)C)cc2)C=C1,CN(C)c1ccc([NH+]=C2C=CC(=[N+](C)C)C=C2)cc1	mol30813	CN(C)c1ccc(N=C2C=CC(=[N+](C)C)C=C2)cc1
3.4	AttenGpKa training set	2	1	C[N+](C)=C1C=CC(=Nc2ccc([NH+](C)C)cc2)C=C1,CN(C)c1ccc([NH+]=C2C=CC(=[N+](C)C)C=C2)cc1	CN(C)c1ccc(N=C2C=CC(=[N+](C)C)C=C2)cc1	mol30813	CN(C)c1ccc(N=C2C=CC(=[N+](C)C)C=C2)cc1
9.67	AttenGpKa training set	0	-1	C[NH+](C)Cc1cc(C(=O)c2ccccc2)ccc1[O-],CN(C)Cc1cc(C(=O)c2ccccc2)ccc1O	CN(C)Cc1cc(C(=O)c2ccccc2)ccc1[O-]	mol15489	CN(C)Cc1cc(C(=O)c2ccccc2)ccc1O
8.7	AttenGpKa training set	0	-1	Cc1cc([O-])c(C(C)C)cc1[NH+]=C1C=CC(=O)C=C1,Cc1cc(O)c(C(C)C)cc1N=C1C=CC(=O)C=C1	Cc1cc([O-])c(C(C)C)cc1N=C1C=CC(=O)C=C1	mol30814	Cc1cc(O)c(C(C)C)cc1N=C1C=CC(=O)C=C1
8.8	AttenGpKa training set	0	-1	Cc1cc(N=C2C=CC(=O)C=C2)c(C(C)C)cc1O,Cc1cc([NH+]=C2C=CC(=O)C=C2)c(C(C)C)cc1[O-]	Cc1cc(N=C2C=CC(=O)C=C2)c(C(C)C)cc1[O-]	mol30815	Cc1cc(N=C2C=CC(=O)C=C2)c(C(C)C)cc1O
9.92	AttenGpKa training set	0	-1	CN(C)Cc1cc(N=[NH+]c2ccccc2)ccc1[O-],CN(C)Cc1cc(N=Nc2ccccc2)ccc1O,CN(C)Cc1cc([NH+]=Nc2ccccc2)ccc1[O-],C[NH+](C)Cc1cc(N=Nc2ccccc2)ccc1[O-]	CN(C)Cc1cc(N=Nc2ccccc2)ccc1[O-]	mol30816	CN(C)Cc1cc(N=Nc2ccccc2)ccc1O
7.25	AttenGpKa training set	0	-1	COc1c(O)c(OC)c(Cl)c(Cl)c1Cl	COc1c([O-])c(OC)c(Cl)c(Cl)c1Cl	mol30817	COc1c(O)c(OC)c(Cl)c(Cl)c1Cl
8.35	AttenGpKa training set	0	-1	CC(=O)Oc1ccc(C(=O)c2ccccc2)c(O)c1	CC(=O)Oc1ccc(C(=O)c2ccccc2)c([O-])c1	mol30818	CC(=O)Oc1ccc(C(=O)c2ccccc2)c(O)c1
1.002	AttenGpKa training set	0	-1	CCc1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-]	CCc1c([N+](=O)[O-])cc([N+](=O)[O-])c([O-])c1[N+](=O)[O-]	mol10591	CCc1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-]
1.3925	AttenGpKa training set	0	-1	Cc1c([N+](=O)[O-])c(C)c([N+](=O)[O-])c(O)c1[N+](=O)[O-]	Cc1c([N+](=O)[O-])c(C)c([N+](=O)[O-])c([O-])c1[N+](=O)[O-]	mol10590	Cc1c([N+](=O)[O-])c(C)c([N+](=O)[O-])c(O)c1[N+](=O)[O-]
5.68	AttenGpKa training set	0	-1	O=C(NC(=O)c1ccccc1O)c1ccccc1O	O=C(NC(=O)c1ccccc1O)c1ccccc1[O-],O=C([N-]C(=O)c1ccccc1O)c1ccccc1O	mol30819	O=C(NC(=O)c1ccccc1O)c1ccccc1O
10.09	AttenGpKa training set	-2	-3	O=C(NC(=O)c1ccccc1[O-])c1ccccc1[O-],O=C([N-]C(=O)c1ccccc1O)c1ccccc1[O-]	O=C([N-]C(=O)c1ccccc1[O-])c1ccccc1[O-]	mol30819	O=C(NC(=O)c1ccccc1O)c1ccccc1O
11.79	AttenGpKa training set	0	-1	CN(C)Cc1cc(OCc2ccccc2)ccc1O,C[NH+](C)Cc1cc(OCc2ccccc2)ccc1[O-]	CN(C)Cc1cc(OCc2ccccc2)ccc1[O-]	mol15488	CN(C)Cc1cc(OCc2ccccc2)ccc1O
9.5	AttenGpKa training set	0	-1	O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccc(O)cc1	O=C([N-]c1ccc([N+](=O)[O-])cc1)c1ccc(O)cc1,O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccc([O-])cc1	mol30822	O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccc(O)cc1
0.367	AttenGpKa training set	0	-1	COc1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-]	COc1c([N+](=O)[O-])cc([N+](=O)[O-])c([O-])c1[N+](=O)[O-]	mol10093	COc1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-]
5.04	AttenGpKa training set	-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-]
1.17	AttenGpKa training set	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-]
11.87	AttenGpKa training set	-1	-2	O=[N+]([O-])c1ccc(/N=N/c2ccc(O)cc2[O-])cc1,O=[N+]([O-])c1ccc(/[NH+]=N/c2ccc([O-])cc2[O-])cc1,O=[N+]([O-])c1ccc(/N=[NH+]/c2ccc([O-])cc2[O-])cc1,O=[N+]([O-])c1ccc(/N=N/c2ccc([O-])cc2O)cc1	O=[N+]([O-])c1ccc(/N=N/c2ccc([O-])cc2[O-])cc1	mol30823	O=[N+]([O-])c1ccc(/N=N/c2ccc(O)cc2O)cc1
11.63	AttenGpKa training set	-1	-2	O=[N+]([O-])c1cccc(/N=[NH+]/c2ccc([O-])cc2[O-])c1,O=[N+]([O-])c1cccc(/N=N/c2ccc(O)cc2[O-])c1,O=[N+]([O-])c1cccc(/[NH+]=N/c2ccc([O-])cc2[O-])c1,O=[N+]([O-])c1cccc(/N=N/c2ccc([O-])cc2O)c1	O=[N+]([O-])c1cccc(/N=N/c2ccc([O-])cc2[O-])c1	mol30824	O=[N+]([O-])c1cccc(/N=N/c2ccc(O)cc2O)c1
-5.53	AttenGpKa training set	2	1	O=[N+]([O-])c1ccccc1/[NH+]=[NH+]/c1ccc(O)cc1O	O=[N+]([O-])c1ccccc1/[NH+]=N/c1ccc(O)cc1O,O=[N+]([O-])c1ccccc1/[NH+]=[NH+]/c1ccc(O)cc1[O-],O=[N+]([O-])c1ccccc1/N=[NH+]/c1ccc(O)cc1O,O=[N+]([O-])c1ccccc1/[NH+]=[NH+]/c1ccc([O-])cc1O	mol30825	O=[N+]([O-])c1ccccc1/N=N/c1ccc(O)cc1O
2.77	AttenGpKa training set	1	0	O=[N+]([O-])c1ccccc1/[NH+]=N/c1ccc(O)cc1O,O=[N+]([O-])c1ccccc1/[NH+]=[NH+]/c1ccc(O)cc1[O-],O=[N+]([O-])c1ccccc1/N=[NH+]/c1ccc(O)cc1O,O=[N+]([O-])c1ccccc1/[NH+]=[NH+]/c1ccc([O-])cc1O	O=[N+]([O-])c1ccccc1/N=N/c1ccc(O)cc1O,O=[N+]([O-])c1ccccc1/N=[NH+]/c1ccc(O)cc1[O-],O=[N+]([O-])c1ccccc1/N=[NH+]/c1ccc([O-])cc1O,O=[N+]([O-])c1ccccc1/[NH+]=N/c1ccc([O-])cc1O,O=[N+]([O-])c1ccccc1/[NH+]=[NH+]/c1ccc([O-])cc1[O-],O=[N+]([O-])c1ccccc1/[NH+]=N/c1ccc(O)cc1[O-]	mol30825	O=[N+]([O-])c1ccccc1/N=N/c1ccc(O)cc1O
6.19	AttenGpKa training set	0	-1	COc1c(O)c(Cl)c(Cl)c(Cl)c1Cl	COc1c([O-])c(Cl)c(Cl)c(Cl)c1Cl	mol30826	COc1c(O)c(Cl)c(Cl)c(Cl)c1Cl
3.9	AttenGpKa training set	0	-1	O=[N+]([O-])c1cc(-c2ccccc2)c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc(-c2ccccc2)c([O-])c([N+](=O)[O-])c1	mol781	O=[N+]([O-])c1cc(-c2ccccc2)c(O)c([N+](=O)[O-])c1
7.66	AttenGpKa training set	-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
4.16	AttenGpKa training set	-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
1.26	AttenGpKa training set	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
2.35	AttenGpKa training set	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
12.19	AttenGpKa training set	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
-0.2	AttenGpKa training set	0	-1	O=[N+]([O-])c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1O	O=[N+]([O-])c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1[O-]	mol9843	O=[N+]([O-])c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1O
4.646666667	AttenGpKa training set	0	-1	Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	[O-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	mol722	Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
7.6	AttenGpKa training set	0	-1	Cc1cc(Br)cc(Br)c1O	Cc1cc(Br)cc(Br)c1[O-]	mol12931	Cc1cc(Br)cc(Br)c1O
8.28	AttenGpKa training set	0	-1	Cc1c(Br)cc(O)cc1Br	Cc1c(Br)cc([O-])cc1Br	mol30834	Cc1c(Br)cc(O)cc1Br
3.5	AttenGpKa training set	-1	-2	O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1O,O=[N+]([O-])c1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1[O-]	O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1[O-]	mol30835	O=[N+]([O-])c1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1O
6.3	AttenGpKa training set	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
9.84	AttenGpKa training set	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
4.2	AttenGpKa training set	0	-1	O=[N+]([O-])c1cc(C2CCCCC2)c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc(C2CCCCC2)c([O-])c([N+](=O)[O-])c1	mol447	O=[N+]([O-])c1cc(C2CCCCC2)c(O)c([N+](=O)[O-])c1
9.92	AttenGpKa training set	-1	-2	C=CCc1ccc(O)c(-c2ccc([O-])c(CC=C)c2)c1,C=CCc1ccc([O-])c(-c2ccc(O)c(CC=C)c2)c1	C=CCc1ccc([O-])c(-c2ccc([O-])c(CC=C)c2)c1	mol30842	C=CCc1ccc(O)c(-c2ccc(O)c(CC=C)c2)c1
10.7	AttenGpKa training set	-1	-2	C=CCc1ccc(O)c(-c2ccc([O-])c(CC=C)c2)c1,C=CCc1ccc([O-])c(-c2ccc(O)c(CC=C)c2)c1	C=CCc1ccc([O-])c(-c2ccc([O-])c(CC=C)c2)c1	mol30842	C=CCc1ccc(O)c(-c2ccc(O)c(CC=C)c2)c1
7.01	AttenGpKa training set	0	-1	C=CCc1ccc(O)c(-c2cc(CC=C)ccc2O)c1	C=CCc1ccc([O-])c(-c2cc(CC=C)ccc2O)c1	mol30843	C=CCc1ccc(O)c(-c2cc(CC=C)ccc2O)c1
10.64	AttenGpKa training set	-1	-2	C=CCc1ccc([O-])c(-c2cc(CC=C)ccc2O)c1	C=CCc1ccc([O-])c(-c2cc(CC=C)ccc2[O-])c1	mol30843	C=CCc1ccc(O)c(-c2cc(CC=C)ccc2O)c1
9.08	AttenGpKa training set	-1	-2	[O-]c1ccc(Cl)cc1Cc1cc(Cl)ccc1O	[O-]c1ccc(Cl)cc1Cc1cc(Cl)ccc1[O-]	mol1424	Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O
10.9	AttenGpKa training set	0	-1	C=CCc1cc(/N=N/c2ccccc2)c(O)c(OC)c1,C=CCc1cc(/N=[NH+]/c2ccccc2)c([O-])c(OC)c1,C=CCc1cc(/[NH+]=N/c2ccccc2)c([O-])c(OC)c1	C=CCc1cc(/N=N/c2ccccc2)c([O-])c(OC)c1	mol30845	C=CCc1cc(/N=N/c2ccccc2)c(O)c(OC)c1
7.05	AttenGpKa training set	0	-1	Oc1c(F)c(F)c(F)c2c(F)c(F)c(F)c(F)c12	[O-]c1c(F)c(F)c(F)c2c(F)c(F)c(F)c(F)c12	mol30847	Oc1c(F)c(F)c(F)c2c(F)c(F)c(F)c(F)c12
8.64	AttenGpKa training set	0	-1	O=C1c2cccc(O)c2C(=O)c2c(O)cc(CO)cc21	O=C1c2cccc([O-])c2C(=O)c2c(O)cc(CO)cc21,O=C1c2cccc(O)c2C(=O)c2c(O)cc(C[O-])cc21,O=C1c2cc(CO)cc([O-])c2C(=O)c2c(O)cccc21	mol30848	O=C1c2cccc(O)c2C(=O)c2c(O)cc(CO)cc21
6.855	AttenGpKa training set	0	-1	Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O	Cc1cc([O-])c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O,Cc1cc(O)c2c(c1)C(=O)c1cc([O-])cc(O)c1C2=O,Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc([O-])c1C2=O	mol30849	Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
8.54	AttenGpKa training set	-1	-2	O=[N+]([O-])c1ccc([O-])c2c1-c1c([N+](=O)[O-])ccc(O)c1-2	O=[N+]([O-])c1ccc([O-])c2c1-c1c([N+](=O)[O-])ccc([O-])c1-2	mol30854	O=[N+]([O-])c1ccc(O)c2c1-c1c([N+](=O)[O-])ccc(O)c1-2
5.6	AttenGpKa training set	-1	-2	O=[N+]([O-])c1ccc([O-])c2c1-c1c([N+](=O)[O-])ccc(O)c1-2	O=[N+]([O-])c1ccc([O-])c2c1-c1c([N+](=O)[O-])ccc([O-])c1-2	mol30854	O=[N+]([O-])c1ccc(O)c2c1-c1c([N+](=O)[O-])ccc(O)c1-2
6.3	AttenGpKa training set	-1	-2	CC1=CC(=O)C(C2=C(O)C(=O)C(C)=CC2=O)=C([O-])C1=O	CC1=CC(=O)C(C2=C([O-])C(=O)C(C)=CC2=O)=C([O-])C1=O	mol11933	CC1=CC(=O)C(C2=C(O)C(=O)C(C)=CC2=O)=C(O)C1=O
4.09	AttenGpKa training set	0	-1	N#Cc1cc(Br)c(O)c(Br)c1	N#Cc1cc(Br)c([O-])c(Br)c1	mol2332	N#Cc1cc(Br)c(O)c(Br)c1
5.3	AttenGpKa training set	0	-1	O=C1C=C(c2ccccc2)C(=O)C(c2ccccc2)=C1O	O=C1C=C(c2ccccc2)C(=O)C(c2ccccc2)=C1[O-]	mol30862	O=C1C=C(c2ccccc2)C(=O)C(c2ccccc2)=C1O
7.2	AttenGpKa training set	0	-1	O=C1C=CC(=[NH+]c2ccc([O-])c(Br)c2)C=C1,O=C1C=CC(=Nc2ccc(O)c(Br)c2)C=C1	O=C1C=CC(=Nc2ccc([O-])c(Br)c2)C=C1	mol30863	O=C1C=CC(=Nc2ccc(O)c(Br)c2)C=C1
7.7	AttenGpKa training set	0	-1	O=C1C=CC(=Nc2ccc(O)cc2Br)C=C1,O=C1C=CC(=[NH+]c2ccc([O-])cc2Br)C=C1	O=C1C=CC(=Nc2ccc([O-])cc2Br)C=C1	mol30864	O=C1C=CC(=Nc2ccc(O)cc2Br)C=C1
10.58	AttenGpKa training set	0	-1	CN(C)Cc1cc(I)ccc1O,C[NH+](C)Cc1cc(I)ccc1[O-]	CN(C)Cc1cc(I)ccc1[O-]	mol30865	CN(C)Cc1cc(I)ccc1O
6.4	AttenGpKa training set	1	0	CCCCCCC[C@H](C)c1ccc(O)c(C[NH+](C)C)c1	CCCCCCC[C@H](C)c1ccc([O-])c(C[NH+](C)C)c1,CCCCCCC[C@H](C)c1ccc(O)c(CN(C)C)c1	mol30868	CCCCCCCC(C)c1ccc(O)c(CN(C)C)c1
10.8	AttenGpKa training set	0	-1	CCCCCCC[C@H](C)c1ccc([O-])c(C[NH+](C)C)c1,CCCCCCC[C@H](C)c1ccc(O)c(CN(C)C)c1	CCCCCCC[C@H](C)c1ccc([O-])c(CN(C)C)c1	mol30868	CCCCCCCC(C)c1ccc(O)c(CN(C)C)c1
9.4	AttenGpKa training set	-2	-3	Cc1cc(O)c(-c2c(O)cc(C)c(O)c2[O-])c([O-])c1O,Cc1cc(O)c(-c2c([O-])cc(C)c(O)c2O)c([O-])c1O,Cc1cc(O)c(-c2c(O)cc(C)c(O)c2[O-])c(O)c1[O-],Cc1cc(O)c(-c2c([O-])cc(C)c(O)c2O)c(O)c1[O-],Cc1cc(O)c(-c2c(O)cc(C)c(O)c2O)c([O-])c1[O-],Cc1cc(O)c(-c2c(O)cc(C)c([O-])c2O)c(O)c1[O-],Cc1cc([O-])c(-c2c(O)cc(C)c(O)c2O)c([O-])c1O,Cc1cc([O-])c(-c2c(O)cc(C)c(O)c2O)c(O)c1[O-],Cc1cc([O-])c(-c2c([O-])cc(C)c(O)c2O)c(O)c1O	Cc1cc(O)c(-c2c(O)cc(C)c(O)c2[O-])c([O-])c1[O-],Cc1cc([O-])c(-c2c([O-])cc(C)c(O)c2O)c([O-])c1O,Cc1cc(O)c(-c2c([O-])cc(C)c(O)c2[O-])c(O)c1[O-],Cc1cc([O-])c(-c2c(O)cc(C)c(O)c2O)c([O-])c1[O-],Cc1cc([O-])c(-c2c(O)cc(C)c([O-])c2O)c(O)c1[O-],Cc1cc([O-])c(-c2c(O)cc(C)c(O)c2[O-])c(O)c1[O-],Cc1cc(O)c(-c2c([O-])cc(C)c(O)c2O)c([O-])c1[O-],Cc1cc([O-])c(-c2c(O)cc(C)c(O)c2[O-])c([O-])c1O,Cc1cc([O-])c(-c2c([O-])cc(C)c(O)c2O)c(O)c1[O-],Cc1cc(O)c(-c2c(O)cc(C)c([O-])c2O)c([O-])c1[O-]	mol30870	Cc1cc(O)c(-c2c(O)cc(C)c(O)c2O)c(O)c1O
10.2	AttenGpKa training set	-1	-2	[O-]c1cc(-c2ccccc2)c(O)c(-c2ccccc2)c1O,[O-]c1c(O)cc(-c2ccccc2)c(O)c1-c1ccccc1,[O-]c1c(-c2ccccc2)cc(O)c(O)c1-c1ccccc1	[O-]c1c(O)cc(-c2ccccc2)c([O-])c1-c1ccccc1,[O-]c1cc(-c2ccccc2)c([O-])c(-c2ccccc2)c1O,[O-]c1cc(-c2ccccc2)c(O)c(-c2ccccc2)c1[O-]	mol30871	Oc1cc(-c2ccccc2)c(O)c(-c2ccccc2)c1O
9.5	AttenGpKa training set	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
1.13	AttenGpKa training set	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
4.92	AttenGpKa training set	3	2	C[NH+](C)Cc1cc(C[NH+](C)C)c(C[NH+](C)C)c(O)c1O	CN(C)Cc1cc(C[NH+](C)C)c(C[NH+](C)C)c(O)c1O,C[NH+](C)Cc1cc(C[NH+](C)C)c(C[NH+](C)C)c(O)c1[O-],CN(C)Cc1cc(C[NH+](C)C)c(O)c(O)c1C[NH+](C)C,CN(C)Cc1c(C[NH+](C)C)cc(C[NH+](C)C)c(O)c1O,C[NH+](C)Cc1cc(C[NH+](C)C)c(C[NH+](C)C)c([O-])c1O	mol30876	CN(C)Cc1cc(CN(C)C)c(CN(C)C)c(O)c1O
4.72	AttenGpKa training set	0	-1	O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O	O=C([O-])c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O,O=C(O)c1cc([O-])c2c(c1)C(=O)c1cccc(O)c1C2=O,O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc([O-])c1C2=O	mol30880	O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
8.51	AttenGpKa training set	-1	-2	O=C([O-])c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O,O=C(O)c1cc([O-])c2c(c1)C(=O)c1cccc(O)c1C2=O,O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc([O-])c1C2=O	O=C(O)c1cc([O-])c2c(c1)C(=O)c1cccc([O-])c1C2=O,O=C([O-])c1cc([O-])c2c(c1)C(=O)c1cccc(O)c1C2=O,O=C([O-])c1cc(O)c2c(c1)C(=O)c1cccc([O-])c1C2=O	mol30880	O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
8.58	AttenGpKa training set	0	-1	COc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O	COc1cc(O)c2c(c1)C(=O)c1cc(C)cc([O-])c1C2=O,COc1cc([O-])c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O	mol30881	COc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O
10.83	AttenGpKa training set	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
6.95	AttenGpKa training set	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
5.65	AttenGpKa training set	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
1.593	AttenGpKa training set	0	-1	CC(C)(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-]	CC(C)(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])c([O-])c1[N+](=O)[O-]	mol11371	CC(C)(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-]
10.4	AttenGpKa training set	-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
9.9	AttenGpKa training set	-1	-2	CCCCCCCCc1cc([O-])c([S@](=O)O)cc1O,CCCCCCCCc1cc(O)c([S@](=O)[O-])cc1O,CCCCCCCCc1cc(O)c([S@](=O)O)cc1[O-]	CCCCCCCCc1cc([O-])c([S@](=O)[O-])cc1O,CCCCCCCCc1cc(O)c([S@](=O)[O-])cc1[O-],CCCCCCCCc1cc([O-])c([S@](=O)O)cc1[O-]	mol30882	CCCCCCCCc1cc(O)c(S(=O)O)cc1O
11.8	AttenGpKa training set	-2	-3	CCCCCCCCc1cc([O-])c([S@](=O)[O-])cc1O,CCCCCCCCc1cc(O)c([S@](=O)[O-])cc1[O-],CCCCCCCCc1cc([O-])c([S@](=O)O)cc1[O-]	CCCCCCCCc1cc([O-])c([S@](=O)[O-])cc1[O-]	mol30882	CCCCCCCCc1cc(O)c(S(=O)O)cc1O
11.09	AttenGpKa training set	-1	-2	O=C([O-])c1cc(/N=N/c2cccc([N+](=O)[O-])c2)ccc1O,O=C([O-])c1cc(/N=[NH+]/c2cccc([N+](=O)[O-])c2)ccc1[O-],O=C([O-])c1cc(/[NH+]=N/c2cccc([N+](=O)[O-])c2)ccc1[O-],O=C(O)c1cc(/N=N/c2cccc([N+](=O)[O-])c2)ccc1[O-]	O=C([O-])c1cc(/N=N/c2cccc([N+](=O)[O-])c2)ccc1[O-]	mol30883	O=C(O)c1cc(/N=N/c2cccc([N+](=O)[O-])c2)ccc1O
9.0	AttenGpKa training set	-2	-3	O=S(=O)([O-])c1cc(Cl)cc(S(=O)(=O)[O-])c1O,O=S(=O)([O-])c1cc(Cl)cc(S(=O)(=O)O)c1[O-]	O=S(=O)([O-])c1cc(Cl)cc(S(=O)(=O)[O-])c1[O-]	mol30884	O=S(=O)(O)c1cc(Cl)cc(S(=O)(=O)O)c1O
8.05	AttenGpKa training set	0	-1	Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl	[O-]c1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl	mol30885	Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
6.28	AttenGpKa training set	0	-1	O=c1ccc2c(-c3ccccc3)c3ccc(O)cc3oc-2c1	O=c1ccc2c(-c3ccccc3)c3ccc([O-])cc3oc-2c1	mol30887	O=c1ccc2c(-c3ccccc3)c3ccc(O)cc3oc-2c1
7.675	AttenGpKa training set	-1	-2	O=S(=O)(O)c1ccc2c(O)c3ccccc3c([O-])c2c1,O=S(=O)([O-])c1ccc2c(O)c3ccccc3c(O)c2c1,O=S(=O)(O)c1ccc2c([O-])c3ccccc3c(O)c2c1	O=S(=O)(O)c1ccc2c([O-])c3ccccc3c([O-])c2c1,O=S(=O)([O-])c1ccc2c(O)c3ccccc3c([O-])c2c1,O=S(=O)([O-])c1ccc2c([O-])c3ccccc3c(O)c2c1	mol30890	O=S(=O)(O)c1ccc2c(O)c3ccccc3c(O)c2c1
11.1	AttenGpKa training set	-2	-3	O=S(=O)(O)c1ccc2c([O-])c3ccccc3c([O-])c2c1,O=S(=O)([O-])c1ccc2c(O)c3ccccc3c([O-])c2c1,O=S(=O)([O-])c1ccc2c([O-])c3ccccc3c(O)c2c1	O=S(=O)([O-])c1ccc2c([O-])c3ccccc3c([O-])c2c1	mol30890	O=S(=O)(O)c1ccc2c(O)c3ccccc3c(O)c2c1
8.3	AttenGpKa training set	-1	-2	O=S(=O)([O-])c1ccc2c(O)c(O)c3ccccc3c2c1,O=S(=O)(O)c1ccc2c(O)c([O-])c3ccccc3c2c1,O=S(=O)(O)c1ccc2c([O-])c(O)c3ccccc3c2c1	O=S(=O)([O-])c1ccc2c(O)c([O-])c3ccccc3c2c1,O=S(=O)([O-])c1ccc2c([O-])c(O)c3ccccc3c2c1,O=S(=O)(O)c1ccc2c([O-])c([O-])c3ccccc3c2c1	mol30891	O=S(=O)(O)c1ccc2c(O)c(O)c3ccccc3c2c1
9.24	AttenGpKa training set	-1	-2	Cc1ccc([O-])c(/[NH+]=N/c2ccc(S(=O)(=O)[O-])cc2)c1,Cc1ccc([O-])c(/N=N/c2ccc(S(=O)(=O)O)cc2)c1,Cc1ccc([O-])c(/N=[NH+]/c2ccc(S(=O)(=O)[O-])cc2)c1,Cc1ccc(O)c(/N=N/c2ccc(S(=O)(=O)[O-])cc2)c1	Cc1ccc([O-])c(/N=N/c2ccc(S(=O)(=O)[O-])cc2)c1	mol30900	Cc1ccc(O)c(/N=N/c2ccc(S(=O)(=O)O)cc2)c1
3.74	AttenGpKa training set	0	-1	O=[N+]([O-])c1cc(Br)c(O)c(Br)c1	O=[N+]([O-])c1cc(Br)c([O-])c(Br)c1	mol732	O=[N+]([O-])c1cc(Br)c(O)c(Br)c1
0.7	AttenGpKa training set	0	-1	O=C1C(O)=C(Br)C(=O)C(O)=C1Br	O=C1C(O)=C(Br)C(=O)C([O-])=C1Br	mol9609	O=C1C(O)=C(Br)C(=O)C(O)=C1Br
-0.7	AttenGpKa training set	0	-1	O=[N+]([O-])c1c(O)c([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1Cl	O=[N+]([O-])c1c([O-])c([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1Cl	mol9842	O=[N+]([O-])c1c(O)c([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1Cl
8.5	AttenGpKa training set	0	-1	O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)COc2cc(O)ccc21	O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)COc2cc([O-])ccc21	mol30909	O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)COc2cc(O)ccc21
11.2	AttenGpKa training set	-1	-2	COc1ccc2c(c1)OC/C(=C\c1ccc([O-])c(O)c1)C2=O,COc1ccc2c(c1)OC/C(=C\c1ccc(O)c([O-])c1)C2=O	COc1ccc2c(c1)OC/C(=C\c1ccc([O-])c([O-])c1)C2=O	mol30910	COc1ccc2c(c1)OC/C(=C\c1ccc(O)c(O)c1)C2=O
7.1	AttenGpKa training set	0	-1	COc1ccc2c(c1)OC/C(=C\c1ccc(O)c(O)c1)C2=O	COc1ccc2c(c1)OC/C(=C\c1ccc([O-])c(O)c1)C2=O,COc1ccc2c(c1)OC/C(=C\c1ccc(O)c([O-])c1)C2=O	mol30910	COc1ccc2c(c1)OC/C(=C\c1ccc(O)c(O)c1)C2=O
6.02	AttenGpKa training set	0	-1	O=C(Oc1ccc([N+](=O)[O-])cc1)c1cc([N+](=O)[O-])ccc1O	O=C(Oc1ccc([N+](=O)[O-])cc1)c1cc([N+](=O)[O-])ccc1[O-]	mol30914	O=C(Oc1ccc([N+](=O)[O-])cc1)c1cc([N+](=O)[O-])ccc1O
-0.05	AttenGpKa training set	0	-1	O=[N+]([O-])c1cc([N+](=O)[O-])c(Br)c([N+](=O)[O-])c1O	O=[N+]([O-])c1cc([N+](=O)[O-])c(Br)c([N+](=O)[O-])c1[O-]	mol9844	O=[N+]([O-])c1cc([N+](=O)[O-])c(Br)c([N+](=O)[O-])c1O
-0.33	AttenGpKa training set	1	0	O=S(=O)(O)c1ccc(/[NH+]=[NH+]/c2ccc(O)cc2[O-])c(O)c1,O=S(=O)(O)c1ccc(/[NH+]=N/c2ccc(O)cc2O)c(O)c1,O=S(=O)(O)c1ccc(/[NH+]=[NH+]/c2ccc(O)cc2O)c([O-])c1,O=S(=O)(O)c1ccc(/[NH+]=[NH+]/c2ccc([O-])cc2O)c(O)c1,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2ccc(O)cc2O)c(O)c1,O=S(=O)(O)c1ccc(/N=[NH+]/c2ccc(O)cc2O)c(O)c1	O=S(=O)([O-])c1ccc(/N=[NH+]/c2ccc(O)cc2O)c(O)c1,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2ccc([O-])cc2O)c(O)c1,O=S(=O)([O-])c1ccc(/[NH+]=N/c2ccc(O)cc2O)c(O)c1,O=S(=O)(O)c1ccc(/[NH+]=[NH+]/c2ccc(O)cc2[O-])c([O-])c1,O=S(=O)(O)c1ccc(/[NH+]=[NH+]/c2ccc([O-])cc2[O-])c(O)c1,O=S(=O)(O)c1ccc(/[NH+]=N/c2ccc([O-])cc2O)c(O)c1,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2ccc(O)cc2[O-])c(O)c1,O=S(=O)(O)c1ccc(/[NH+]=[NH+]/c2ccc([O-])cc2O)c([O-])c1,O=S(=O)(O)c1ccc(/N=N/c2ccc(O)cc2O)c(O)c1,O=S(=O)(O)c1ccc(/[NH+]=N/c2ccc(O)cc2O)c([O-])c1,O=S(=O)(O)c1ccc(/[NH+]=N/c2ccc(O)cc2[O-])c(O)c1,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2ccc(O)cc2O)c([O-])c1,O=S(=O)(O)c1ccc(/N=[NH+]/c2ccc(O)cc2O)c([O-])c1,O=S(=O)(O)c1ccc(/N=[NH+]/c2ccc([O-])cc2O)c(O)c1,O=S(=O)(O)c1ccc(/N=[NH+]/c2ccc(O)cc2[O-])c(O)c1	mol30919	O=S(=O)(O)c1ccc(/N=N/c2ccc(O)cc2O)c(O)c1
0.17	AttenGpKa training set	1	0	O=S(=O)(O)c1ccc(/[NH+]=[NH+]/c2ccc(O)cc2[O-])c(O)c1,O=S(=O)(O)c1ccc(/[NH+]=N/c2ccc(O)cc2O)c(O)c1,O=S(=O)(O)c1ccc(/[NH+]=[NH+]/c2ccc(O)cc2O)c([O-])c1,O=S(=O)(O)c1ccc(/[NH+]=[NH+]/c2ccc([O-])cc2O)c(O)c1,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2ccc(O)cc2O)c(O)c1,O=S(=O)(O)c1ccc(/N=[NH+]/c2ccc(O)cc2O)c(O)c1	O=S(=O)([O-])c1ccc(/N=[NH+]/c2ccc(O)cc2O)c(O)c1,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2ccc([O-])cc2O)c(O)c1,O=S(=O)([O-])c1ccc(/[NH+]=N/c2ccc(O)cc2O)c(O)c1,O=S(=O)(O)c1ccc(/[NH+]=[NH+]/c2ccc(O)cc2[O-])c([O-])c1,O=S(=O)(O)c1ccc(/[NH+]=[NH+]/c2ccc([O-])cc2[O-])c(O)c1,O=S(=O)(O)c1ccc(/[NH+]=N/c2ccc([O-])cc2O)c(O)c1,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2ccc(O)cc2[O-])c(O)c1,O=S(=O)(O)c1ccc(/[NH+]=[NH+]/c2ccc([O-])cc2O)c([O-])c1,O=S(=O)(O)c1ccc(/N=N/c2ccc(O)cc2O)c(O)c1,O=S(=O)(O)c1ccc(/[NH+]=N/c2ccc(O)cc2O)c([O-])c1,O=S(=O)(O)c1ccc(/[NH+]=N/c2ccc(O)cc2[O-])c(O)c1,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2ccc(O)cc2O)c([O-])c1,O=S(=O)(O)c1ccc(/N=[NH+]/c2ccc(O)cc2O)c([O-])c1,O=S(=O)(O)c1ccc(/N=[NH+]/c2ccc([O-])cc2O)c(O)c1,O=S(=O)(O)c1ccc(/N=[NH+]/c2ccc(O)cc2[O-])c(O)c1	mol30919	O=S(=O)(O)c1ccc(/N=N/c2ccc(O)cc2O)c(O)c1
6.62	AttenGpKa training set	-1	-2	O=S(=O)(O)c1ccc(/[NH+]=N/c2ccc([O-])cc2O)c([O-])c1,O=S(=O)([O-])c1ccc(/N=N/c2ccc(O)cc2O)c(O)c1,O=S(=O)([O-])c1ccc(/N=[NH+]/c2ccc([O-])cc2O)c(O)c1,O=S(=O)([O-])c1ccc(/[NH+]=N/c2ccc(O)cc2O)c([O-])c1,O=S(=O)(O)c1ccc(/N=[NH+]/c2ccc(O)cc2[O-])c([O-])c1,O=S(=O)(O)c1ccc(/N=N/c2ccc(O)cc2[O-])c(O)c1,O=S(=O)(O)c1ccc(/[NH+]=N/c2ccc(O)cc2[O-])c([O-])c1,O=S(=O)([O-])c1ccc(/[NH+]=N/c2ccc(O)cc2[O-])c(O)c1,O=S(=O)(O)c1ccc(/N=[NH+]/c2ccc([O-])cc2[O-])c(O)c1,O=S(=O)([O-])c1ccc(/N=[NH+]/c2ccc(O)cc2O)c([O-])c1,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2ccc([O-])cc2[O-])c(O)c1,O=S(=O)(O)c1ccc(/[NH+]=N/c2ccc([O-])cc2[O-])c(O)c1,O=S(=O)(O)c1ccc(/[NH+]=[NH+]/c2ccc([O-])cc2[O-])c([O-])c1,O=S(=O)([O-])c1ccc(/N=[NH+]/c2ccc(O)cc2[O-])c(O)c1,O=S(=O)([O-])c1ccc(/[NH+]=N/c2ccc([O-])cc2O)c(O)c1,O=S(=O)(O)c1ccc(/N=N/c2ccc(O)cc2O)c([O-])c1,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2ccc(O)cc2[O-])c([O-])c1,O=S(=O)(O)c1ccc(/N=[NH+]/c2ccc([O-])cc2O)c([O-])c1,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2ccc([O-])cc2O)c([O-])c1,O=S(=O)(O)c1ccc(/N=N/c2ccc([O-])cc2O)c(O)c1	O=S(=O)([O-])c1ccc(/N=[NH+]/c2ccc(O)cc2[O-])c([O-])c1,O=S(=O)(O)c1ccc(/N=N/c2ccc(O)cc2[O-])c([O-])c1,O=S(=O)(O)c1ccc(/[NH+]=N/c2ccc([O-])cc2[O-])c([O-])c1,O=S(=O)([O-])c1ccc(/N=N/c2ccc(O)cc2O)c([O-])c1,O=S(=O)([O-])c1ccc(/N=N/c2ccc([O-])cc2O)c(O)c1,O=S(=O)([O-])c1ccc(/N=N/c2ccc(O)cc2[O-])c(O)c1,O=S(=O)([O-])c1ccc(/N=[NH+]/c2ccc([O-])cc2[O-])c(O)c1,O=S(=O)([O-])c1ccc(/[NH+]=N/c2ccc([O-])cc2O)c([O-])c1,O=S(=O)(O)c1ccc(/N=[NH+]/c2ccc([O-])cc2[O-])c([O-])c1,O=S(=O)(O)c1ccc(/N=N/c2ccc([O-])cc2[O-])c(O)c1,O=S(=O)([O-])c1ccc(/[NH+]=N/c2ccc([O-])cc2[O-])c(O)c1,O=S(=O)([O-])c1ccc(/[NH+]=N/c2ccc(O)cc2[O-])c([O-])c1,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2ccc([O-])cc2[O-])c([O-])c1,O=S(=O)([O-])c1ccc(/N=[NH+]/c2ccc([O-])cc2O)c([O-])c1,O=S(=O)(O)c1ccc(/N=N/c2ccc([O-])cc2O)c([O-])c1	mol30919	O=S(=O)(O)c1ccc(/N=N/c2ccc(O)cc2O)c(O)c1
13.4	AttenGpKa training set	-3	-4	O=S(=O)([O-])c1ccc(/N=N/c2ccc(O)cc2[O-])c([O-])c1,O=S(=O)([O-])c1ccc(/[NH+]=N/c2ccc([O-])cc2[O-])c([O-])c1,O=S(=O)([O-])c1ccc(/N=N/c2ccc([O-])cc2[O-])c(O)c1,O=S(=O)([O-])c1ccc(/N=N/c2ccc([O-])cc2O)c([O-])c1,O=S(=O)([O-])c1ccc(/N=[NH+]/c2ccc([O-])cc2[O-])c([O-])c1,O=S(=O)(O)c1ccc(/N=N/c2ccc([O-])cc2[O-])c([O-])c1	O=S(=O)([O-])c1ccc(/N=N/c2ccc([O-])cc2[O-])c([O-])c1	mol30919	O=S(=O)(O)c1ccc(/N=N/c2ccc(O)cc2O)c(O)c1
8.1	AttenGpKa training set	0	-1	COC(=O)[C@@H](Cc1ccccc1)NCC(=O)c1ccc(O)cc1,COC(=O)[C@@H](Cc1ccccc1)[NH2+]CC(=O)c1ccc([O-])cc1	COC(=O)[C@@H](Cc1ccccc1)NCC(=O)c1ccc([O-])cc1,COC(=O)[C@@H](Cc1ccccc1)N[CH-]C(=O)c1ccc(O)cc1	mol30921	COC(=O)C(Cc1ccccc1)NCC(=O)c1ccc(O)cc1
7.1	AttenGpKa training set	0	-1	COC(=O)[C@@H](Cc1ccccc1)NCC(=O)c1ccc(O)cc1,COC(=O)[C@@H](Cc1ccccc1)[NH2+]CC(=O)c1ccc([O-])cc1	COC(=O)[C@@H](Cc1ccccc1)NCC(=O)c1ccc([O-])cc1,COC(=O)[C@@H](Cc1ccccc1)N[CH-]C(=O)c1ccc(O)cc1	mol30921	COC(=O)C(Cc1ccccc1)NCC(=O)c1ccc(O)cc1
2.9	AttenGpKa training set	-1	-2	O=[N+]([O-])c1cc([N+](=O)[O-])c2ccc(S(=O)(=O)O)cc2c1[O-],O=[N+]([O-])c1cc([N+](=O)[O-])c2ccc(S(=O)(=O)[O-])cc2c1O	O=[N+]([O-])c1cc([N+](=O)[O-])c2ccc(S(=O)(=O)[O-])cc2c1[O-]	mol30922	O=[N+]([O-])c1cc([N+](=O)[O-])c2ccc(S(=O)(=O)O)cc2c1O
8.54	AttenGpKa training set	-1	-2	O=S(=O)([O-])c1cc(O)c2ccc(Nc3ccccc3)cc2c1,O=S(=O)(O)c1cc([O-])c2ccc(Nc3ccccc3)cc2c1,O=S(=O)([O-])c1cc([O-])c2ccc([NH2+]c3ccccc3)cc2c1	O=S(=O)([O-])c1cc([O-])c2ccc(Nc3ccccc3)cc2c1	mol30923	O=S(=O)(O)c1cc(O)c2ccc(Nc3ccccc3)cc2c1
0.25	AttenGpKa training set	0	-1	O=S(=O)(O)c1cc(O)c2ccc(Nc3ccccc3)cc2c1,O=S(=O)([O-])c1cc(O)c2ccc([NH2+]c3ccccc3)cc2c1,O=S(=O)(O)c1cc([O-])c2ccc([NH2+]c3ccccc3)cc2c1	O=S(=O)([O-])c1cc(O)c2ccc(Nc3ccccc3)cc2c1,O=S(=O)(O)c1cc([O-])c2ccc(Nc3ccccc3)cc2c1,O=S(=O)([O-])c1cc([O-])c2ccc([NH2+]c3ccccc3)cc2c1	mol30923	O=S(=O)(O)c1cc(O)c2ccc(Nc3ccccc3)cc2c1
9.52	AttenGpKa training set	0	-1	O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21	O=C1OC(c2ccc([O-])cc2)(c2ccc(O)cc2)c2ccccc21	mol21695	O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21
5.803333333	AttenGpKa training set	-1	-2	O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c(O)c2O,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c([O-])c2O,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2[O-]	O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c([O-])c2[O-],O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c([O-])c2O,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c(O)c2[O-]	mol11945	O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2O
11.1	AttenGpKa training set	-2	-3	O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c([O-])c2[O-],O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c([O-])c2O,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c(O)c2[O-]	O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c([O-])c2[O-]	mol11945	O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2O
11.0	AttenGpKa training set	-2	-3	O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c([O-])c2[O-],O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c([O-])c2O,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c(O)c2[O-]	O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c([O-])c2[O-]	mol11945	O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2O
5.4	AttenGpKa training set	1	0	CCCN(CCC)c1ccc(/N=N/c2ccccc2C(O)=[OH+])cc1,CCC[NH+](CCC)c1ccc(/[NH+]=N/c2ccccc2C(=O)[O-])cc1,CCC[NH+](CCC)c1ccc(/N=N/c2ccccc2C(=O)O)cc1,CCCN(CCC)c1ccc(/N=[NH+]/c2ccccc2C(=O)O)cc1,CCCN(CCC)c1ccc(/[NH+]=N/c2ccccc2C(=O)O)cc1,CCC[NH+](CCC)c1ccc(/N=[NH+]/c2ccccc2C(=O)[O-])cc1,CCCN(CCC)c1ccc(/[NH+]=[NH+]/c2ccccc2C(=O)[O-])cc1	CCCN(CCC)c1ccc(/[NH+]=N/c2ccccc2C(=O)[O-])cc1,CCC[NH+](CCC)c1ccc(/N=N/c2ccccc2C(=O)[O-])cc1,CCCN(CCC)c1ccc(/N=N/c2ccccc2C(=O)O)cc1,CCCN(CCC)c1ccc(/N=[NH+]/c2ccccc2C(=O)[O-])cc1	mol30932	CCCN(CCC)c1ccc(/N=N/c2ccccc2C(=O)O)cc1
4.34	AttenGpKa training set	2	1	C[NH+](C)c1ccc(N=C2c3ccccc3C(=[OH+])c3ccccc32)cc1,CN(C)c1ccc([NH+]=C2c3ccccc3C(=[OH+])c3ccccc32)cc1,C[NH+](C)c1ccc([NH+]=C2c3ccccc3C(=O)c3ccccc32)cc1	C[NH+](C)c1ccc(N=C2c3ccccc3C(=O)c3ccccc32)cc1,CN(C)c1ccc(N=C2c3ccccc3C(=[OH+])c3ccccc32)cc1,CN(C)c1ccc([NH+]=C2c3ccccc3C(=O)c3ccccc32)cc1	mol30940	CN(C)c1ccc(N=C2c3ccccc3C(=O)c3ccccc32)cc1
6.135	AttenGpKa training set	0	-1	Oc1c(Br)cc(Br)cc1Br	[O-]c1c(Br)cc(Br)cc1Br	mol21725	Oc1c(Br)cc(Br)cc1Br
-1.89	AttenGpKa training set	2	1	O=S(=O)(O)c1ccc2c(/[NH+]=[NH+]/c3ccccc3)c(O)ccc2c1	O=S(=O)(O)c1ccc2c(/N=[NH+]/c3ccccc3)c(O)ccc2c1,O=S(=O)(O)c1ccc2c(/[NH+]=[NH+]/c3ccccc3)c([O-])ccc2c1,O=S(=O)([O-])c1ccc2c(/[NH+]=[NH+]/c3ccccc3)c(O)ccc2c1,O=S(=O)(O)c1ccc2c(/[NH+]=N/c3ccccc3)c(O)ccc2c1	mol30941	O=S(=O)(O)c1ccc2c(/N=N/c3ccccc3)c(O)ccc2c1
10.43	AttenGpKa training set	-1	-2	O=S(=O)([O-])c1ccc2c(/N=[NH+]/c3ccccc3)c([O-])ccc2c1,O=S(=O)(O)c1ccc2c(/N=N/c3ccccc3)c([O-])ccc2c1,O=S(=O)([O-])c1ccc2c(/[NH+]=N/c3ccccc3)c([O-])ccc2c1,O=S(=O)([O-])c1ccc2c(/N=N/c3ccccc3)c(O)ccc2c1	O=S(=O)([O-])c1ccc2c(/N=N/c3ccccc3)c([O-])ccc2c1	mol30941	O=S(=O)(O)c1ccc2c(/N=N/c3ccccc3)c(O)ccc2c1
10.62	AttenGpKa training set	-1	-2	O=S(=O)(O)c1ccc(/N=N/c2c([O-])ccc3ccccc23)cc1,O=S(=O)([O-])c1ccc(/N=N/c2c(O)ccc3ccccc23)cc1,O=S(=O)([O-])c1ccc(/N=[NH+]/c2c([O-])ccc3ccccc23)cc1,O=S(=O)([O-])c1ccc(/[NH+]=N/c2c([O-])ccc3ccccc23)cc1	O=S(=O)([O-])c1ccc(/N=N/c2c([O-])ccc3ccccc23)cc1	mol30942	O=S(=O)(O)c1ccc(/N=N/c2c(O)ccc3ccccc23)cc1
2.11	AttenGpKa training set	0	-1	O=C(O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12	O=C([O-])c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12,O=C(O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc([O-])ccc12	mol20257	O=C(O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12
4.31	AttenGpKa training set	0	-1	O=C(O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12	O=C([O-])c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12,O=C(O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc([O-])ccc12	mol20257	O=C(O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12
6.39	AttenGpKa training set	-1	-2	O=C([O-])c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12,O=C(O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc([O-])ccc12	O=C([O-])c1ccccc1-c1c2ccc(=O)cc-2oc2cc([O-])ccc12	mol20257	O=C(O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12
-1.96	AttenGpKa training set	2	1	Cc1cccc(/[NH+]=[NH+]/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)c1	Cc1cccc(/[NH+]=[NH+]/c2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)c1,Cc1cccc(/N=[NH+]/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)c1,Cc1cccc(/[NH+]=[NH+]/c2c([O-])ccc3cc(S(=O)(=O)O)ccc23)c1,Cc1cccc(/[NH+]=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)c1	mol30949	Cc1cccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)c1
-1.85	AttenGpKa training set	2	1	Cc1ccc(/[NH+]=[NH+]/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1	Cc1ccc(/[NH+]=[NH+]/c2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)cc1,Cc1ccc(/[NH+]=[NH+]/c2c([O-])ccc3cc(S(=O)(=O)O)ccc23)cc1,Cc1ccc(/N=[NH+]/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1,Cc1ccc(/[NH+]=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1	mol30950	Cc1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1
9.7	AttenGpKa training set	-1	-2	[NH3+]c1c(S(=O)(=O)[O-])ccc2c([O-])ccc(/N=N\c3ccccc3)c12,Nc1c(S(=O)(=O)[O-])ccc2c([O-])ccc(/[NH+]=N\c3ccccc3)c12,Nc1c(S(=O)(=O)[O-])ccc2c([O-])ccc(/N=[NH+]\c3ccccc3)c12,Nc1c(S(=O)(=O)O)ccc2c([O-])ccc(/N=N\c3ccccc3)c12,Nc1c(S(=O)(=O)[O-])ccc2c(O)ccc(/N=N\c3ccccc3)c12	Nc1c(S(=O)(=O)[O-])ccc2c([O-])ccc(/N=N\c3ccccc3)c12	mol30951	Nc1c(S(=O)(=O)O)ccc2c(O)ccc(/N=N\c3ccccc3)c12
4.08	AttenGpKa training set	0	-1	[NH3+]c1c(S(=O)(=O)[O-])ccc2c([O-])ccc(/N=[NH+]\c3ccccc3)c12,Nc1c(S(=O)(=O)[O-])ccc2c(O)ccc(/[NH+]=N\c3ccccc3)c12,[NH3+]c1c(S(=O)(=O)O)ccc2c([O-])ccc(/N=N\c3ccccc3)c12,[NH3+]c1c(S(=O)(=O)[O-])ccc2c(O)ccc(/N=N\c3ccccc3)c12,Nc1c(S(=O)(=O)O)ccc2c([O-])ccc(/[NH+]=N\c3ccccc3)c12,Nc1c(S(=O)(=O)O)ccc2c([O-])ccc(/N=[NH+]\c3ccccc3)c12,Nc1c(S(=O)(=O)[O-])ccc2c([O-])ccc(/[NH+]=[NH+]\c3ccccc3)c12,Nc1c(S(=O)(=O)O)ccc2c(O)ccc(/N=N\c3ccccc3)c12,Nc1c(S(=O)(=O)[O-])ccc2c(O)ccc(/N=[NH+]\c3ccccc3)c12,[NH3+]c1c(S(=O)(=O)[O-])ccc2c([O-])ccc(/[NH+]=N\c3ccccc3)c12	[NH3+]c1c(S(=O)(=O)[O-])ccc2c([O-])ccc(/N=N\c3ccccc3)c12,Nc1c(S(=O)(=O)[O-])ccc2c([O-])ccc(/[NH+]=N\c3ccccc3)c12,Nc1c(S(=O)(=O)[O-])ccc2c([O-])ccc(/N=[NH+]\c3ccccc3)c12,Nc1c(S(=O)(=O)O)ccc2c([O-])ccc(/N=N\c3ccccc3)c12,Nc1c(S(=O)(=O)[O-])ccc2c(O)ccc(/N=N\c3ccccc3)c12	mol30951	Nc1c(S(=O)(=O)O)ccc2c(O)ccc(/N=N\c3ccccc3)c12
8.48	AttenGpKa training set	-1	-2	Nc1c(S(=O)(=O)[O-])cc(/N=N\c2ccccc2)c2c(O)cccc12,Nc1c(S(=O)(=O)O)cc(/N=N\c2ccccc2)c2c([O-])cccc12,Nc1c(S(=O)(=O)[O-])cc(/N=[NH+]\c2ccccc2)c2c([O-])cccc12,[NH3+]c1c(S(=O)(=O)[O-])cc(/N=N\c2ccccc2)c2c([O-])cccc12,Nc1c(S(=O)(=O)[O-])cc(/[NH+]=N\c2ccccc2)c2c([O-])cccc12	Nc1c(S(=O)(=O)[O-])cc(/N=N\c2ccccc2)c2c([O-])cccc12	mol30952	Nc1c(S(=O)(=O)O)cc(/N=N\c2ccccc2)c2c(O)cccc12
2.6	AttenGpKa training set	1	0	[NH3+]c1c(S(=O)(=O)O)cc(/N=[NH+]\c2ccccc2)c2c([O-])cccc12,Nc1c(S(=O)(=O)[O-])cc(/[NH+]=[NH+]\c2ccccc2)c2c(O)cccc12,[NH3+]c1c(S(=O)(=O)O)cc(/N=N\c2ccccc2)c2c(O)cccc12,Nc1c(S(=O)(=O)O)cc(/N=[NH+]\c2ccccc2)c2c(O)cccc12,[NH3+]c1c(S(=O)(=O)[O-])cc(/[NH+]=N\c2ccccc2)c2c(O)cccc12,[NH3+]c1c(S(=O)(=O)O)cc(/[NH+]=N\c2ccccc2)c2c([O-])cccc12,[NH3+]c1c(S(=O)(=O)[O-])cc(/N=[NH+]\c2ccccc2)c2c(O)cccc12,Nc1c(S(=O)(=O)O)cc(/[NH+]=[NH+]\c2ccccc2)c2c([O-])cccc12,Nc1c(S(=O)(=O)O)cc(/[NH+]=N\c2ccccc2)c2c(O)cccc12,[NH3+]c1c(S(=O)(=O)[O-])cc(/[NH+]=[NH+]\c2ccccc2)c2c([O-])cccc12	Nc1c(S(=O)(=O)[O-])cc(/N=[NH+]\c2ccccc2)c2c(O)cccc12,Nc1c(S(=O)(=O)[O-])cc(/[NH+]=[NH+]\c2ccccc2)c2c([O-])cccc12,Nc1c(S(=O)(=O)O)cc(/N=[NH+]\c2ccccc2)c2c([O-])cccc12,[NH3+]c1c(S(=O)(=O)[O-])cc(/N=N\c2ccccc2)c2c(O)cccc12,Nc1c(S(=O)(=O)O)cc(/[NH+]=N\c2ccccc2)c2c([O-])cccc12,[NH3+]c1c(S(=O)(=O)[O-])cc(/[NH+]=N\c2ccccc2)c2c([O-])cccc12,Nc1c(S(=O)(=O)O)cc(/N=N\c2ccccc2)c2c(O)cccc12,Nc1c(S(=O)(=O)[O-])cc(/[NH+]=N\c2ccccc2)c2c(O)cccc12,[NH3+]c1c(S(=O)(=O)[O-])cc(/N=[NH+]\c2ccccc2)c2c([O-])cccc12,[NH3+]c1c(S(=O)(=O)O)cc(/N=N\c2ccccc2)c2c([O-])cccc12	mol30952	Nc1c(S(=O)(=O)O)cc(/N=N\c2ccccc2)c2c(O)cccc12
8.1	AttenGpKa training set	0	-1	Oc1cc(I)cc(I)c1	[O-]c1cc(I)cc(I)c1	mol9615	Oc1cc(I)cc(I)c1
9.4	AttenGpKa training set	0	-1	Cc1cc(C2(c3ccc(O)c(C)c3)OC(=O)c3ccccc32)ccc1O	Cc1cc(C2(c3ccc(O)c(C)c3)OC(=O)c3ccccc32)ccc1[O-]	mol30953	Cc1cc(C2(c3ccc(O)c(C)c3)OC(=O)c3ccccc32)ccc1O
5.2	AttenGpKa training set	-2	-3	O=[N+]([O-])c1ccc2c([O-])c(S(=O)(=O)O)cc(S(=O)(=O)[O-])c2c1,O=[N+]([O-])c1ccc2c(O)c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2c1,O=[N+]([O-])c1ccc2c([O-])c(S(=O)(=O)[O-])cc(S(=O)(=O)O)c2c1	O=[N+]([O-])c1ccc2c([O-])c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2c1	mol30955	O=[N+]([O-])c1ccc2c(O)c(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1
2.0	AttenGpKa training set	0	-1	O=S(=O)([O-])c1ccc(/N=N/c2ccc([NH2+]c3ccccc3)cc2)cc1,O=S(=O)(O)c1ccc(/N=N/c2ccc(Nc3ccccc3)cc2)cc1,O=S(=O)([O-])c1ccc(/[NH+]=N/c2ccc(Nc3ccccc3)cc2)cc1,O=S(=O)([O-])c1ccc(/N=[NH+]/c2ccc(Nc3ccccc3)cc2)cc1	O=S(=O)([O-])c1ccc(/N=N/c2ccc(Nc3ccccc3)cc2)cc1	mol30957	O=S(=O)(O)c1ccc(/N=N/c2ccc(Nc3ccccc3)cc2)cc1
1.03	AttenGpKa training set	0	-1	O=C1C=CC(=C(c2ccc(O)cc2)c2ccccc2S(=O)(=O)O)C=C1	O=C1C=CC(=C(c2ccc([O-])cc2)c2ccccc2S(=O)(=O)O)C=C1,O=C1C=CC(=C(c2ccc(O)cc2)c2ccccc2S(=O)(=O)[O-])C=C1	mol30958	O=C1C=CC(=C(c2ccc(O)cc2)c2ccccc2S(=O)(=O)O)C=C1
0.152	AttenGpKa training set	0	-1	O=[N+]([O-])c1cc([N+](=O)[O-])c(I)c([N+](=O)[O-])c1O	O=[N+]([O-])c1cc([N+](=O)[O-])c(I)c([N+](=O)[O-])c1[O-]	mol9845	O=[N+]([O-])c1cc([N+](=O)[O-])c(I)c([N+](=O)[O-])c1O
7.95	AttenGpKa training set	-1	-2	Cc1ccc(O)c(/[NH+]=N/c2c([O-])cc(S(=O)(=O)[O-])c3ccccc23)c1,Cc1ccc([O-])c(/N=[NH+]/c2c(O)cc(S(=O)(=O)[O-])c3ccccc23)c1,Cc1ccc(O)c(/N=[NH+]/c2c([O-])cc(S(=O)(=O)[O-])c3ccccc23)c1,Cc1ccc([O-])c(/N=N/c2c(O)cc(S(=O)(=O)O)c3ccccc23)c1,Cc1ccc([O-])c(/[NH+]=N/c2c(O)cc(S(=O)(=O)[O-])c3ccccc23)c1,Cc1ccc([O-])c(/N=[NH+]/c2c([O-])cc(S(=O)(=O)O)c3ccccc23)c1,Cc1ccc([O-])c(/[NH+]=[NH+]/c2c([O-])cc(S(=O)(=O)[O-])c3ccccc23)c1,Cc1ccc([O-])c(/[NH+]=N/c2c([O-])cc(S(=O)(=O)O)c3ccccc23)c1,Cc1ccc(O)c(/N=N/c2c([O-])cc(S(=O)(=O)O)c3ccccc23)c1,Cc1ccc(O)c(/N=N/c2c(O)cc(S(=O)(=O)[O-])c3ccccc23)c1	Cc1ccc([O-])c(/N=[NH+]/c2c([O-])cc(S(=O)(=O)[O-])c3ccccc23)c1,Cc1ccc([O-])c(/N=N/c2c(O)cc(S(=O)(=O)[O-])c3ccccc23)c1,Cc1ccc([O-])c(/[NH+]=N/c2c([O-])cc(S(=O)(=O)[O-])c3ccccc23)c1,Cc1ccc(O)c(/N=N/c2c([O-])cc(S(=O)(=O)[O-])c3ccccc23)c1,Cc1ccc([O-])c(/N=N/c2c([O-])cc(S(=O)(=O)O)c3ccccc23)c1	mol30961	Cc1ccc(O)c(/N=N/c2c(O)cc(S(=O)(=O)O)c3ccccc23)c1
12.05	AttenGpKa training set	-2	-3	Cc1ccc([O-])c(/N=[NH+]/c2c([O-])cc(S(=O)(=O)[O-])c3ccccc23)c1,Cc1ccc([O-])c(/N=N/c2c(O)cc(S(=O)(=O)[O-])c3ccccc23)c1,Cc1ccc([O-])c(/[NH+]=N/c2c([O-])cc(S(=O)(=O)[O-])c3ccccc23)c1,Cc1ccc(O)c(/N=N/c2c([O-])cc(S(=O)(=O)[O-])c3ccccc23)c1,Cc1ccc([O-])c(/N=N/c2c([O-])cc(S(=O)(=O)O)c3ccccc23)c1	Cc1ccc([O-])c(/N=N/c2c([O-])cc(S(=O)(=O)[O-])c3ccccc23)c1	mol30961	Cc1ccc(O)c(/N=N/c2c(O)cc(S(=O)(=O)O)c3ccccc23)c1
-1.56	AttenGpKa training set	1	0	COc1ccc(/[NH+]=[NH+]/c2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)cc1,COc1ccc(/[NH+]=[NH+]/c2c([O-])ccc3cc(S(=O)(=O)O)ccc23)cc1,COc1ccc(/[NH+]=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1,COc1ccc(/N=[NH+]/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1	COc1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1,COc1ccc(/N=[NH+]/c2c([O-])ccc3cc(S(=O)(=O)O)ccc23)cc1,COc1ccc(/[NH+]=N/c2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)cc1,COc1ccc(/[NH+]=[NH+]/c2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)cc1,COc1ccc(/N=[NH+]/c2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)cc1,COc1ccc(/[NH+]=N/c2c([O-])ccc3cc(S(=O)(=O)O)ccc23)cc1	mol30962	COc1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1
-2.11	AttenGpKa training set	2	1	COc1cccc(/[NH+]=[NH+]/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)c1	COc1cccc(/[NH+]=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)c1,COc1cccc(/N=[NH+]/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)c1,COc1cccc(/[NH+]=[NH+]/c2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)c1,COc1cccc(/[NH+]=[NH+]/c2c([O-])ccc3cc(S(=O)(=O)O)ccc23)c1	mol30963	COc1cccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)c1
6.75	AttenGpKa training set	-2	-3	CC(=O)[N-]c1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc(O)c12,CC(=O)[N-]c1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc(O)c12,CC(=O)Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc([O-])c12,CC(=O)[N-]c1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc([O-])c12,CC(=O)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc([O-])c12,CC(=O)Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c12	CC(=O)Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c12,CC(=O)[N-]c1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c12,CC(=O)[N-]c1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc([O-])c12,CC(=O)[N-]c1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc([O-])c12	mol30964	CC(=O)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12
-2.16	AttenGpKa training set	2	1	O=S(=O)(O)c1ccc2c(/[NH+]=[NH+]/c3ccc(Cl)cc3)c(O)ccc2c1	O=S(=O)(O)c1ccc2c(/[NH+]=[NH+]/c3ccc(Cl)cc3)c([O-])ccc2c1,O=S(=O)(O)c1ccc2c(/N=[NH+]/c3ccc(Cl)cc3)c(O)ccc2c1,O=S(=O)([O-])c1ccc2c(/[NH+]=[NH+]/c3ccc(Cl)cc3)c(O)ccc2c1,O=S(=O)(O)c1ccc2c(/[NH+]=N/c3ccc(Cl)cc3)c(O)ccc2c1	mol30965	O=S(=O)(O)c1ccc2c(/N=N/c3ccc(Cl)cc3)c(O)ccc2c1
-2.4	AttenGpKa training set	2	1	O=S(=O)(O)c1ccc2c(/[NH+]=[NH+]/c3cccc(Cl)c3)c(O)ccc2c1	O=S(=O)(O)c1ccc2c(/N=[NH+]/c3cccc(Cl)c3)c(O)ccc2c1,O=S(=O)(O)c1ccc2c(/[NH+]=N/c3cccc(Cl)c3)c(O)ccc2c1,O=S(=O)([O-])c1ccc2c(/[NH+]=[NH+]/c3cccc(Cl)c3)c(O)ccc2c1,O=S(=O)(O)c1ccc2c(/[NH+]=[NH+]/c3cccc(Cl)c3)c([O-])ccc2c1	mol30966	O=S(=O)(O)c1ccc2c(/N=N/c3cccc(Cl)c3)c(O)ccc2c1
3.78	AttenGpKa training set	0	-1	O=C1OC2(c3cc(F)c(O)cc3Oc3cc(O)c(F)cc32)c2ccccc21	O=C1OC2(c3cc(F)c([O-])cc3Oc3cc(O)c(F)cc32)c2ccccc21	mol30969	O=C1OC2(c3cc(F)c(O)cc3Oc3cc(O)c(F)cc32)c2ccccc21
4.945	AttenGpKa training set	0	-1	O=C1OC2(c3cc(F)c(O)cc3Oc3cc(O)c(F)cc32)c2ccccc21	O=C1OC2(c3cc(F)c([O-])cc3Oc3cc(O)c(F)cc32)c2ccccc21	mol30969	O=C1OC2(c3cc(F)c(O)cc3Oc3cc(O)c(F)cc32)c2ccccc21
7.28	AttenGpKa training set	0	-1	COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O	COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1[O-]	mol16104	COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
10.12	AttenGpKa training set	-2	-3	COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc([O-])c(OC)c2)ccc1[O-]	COc1cc(/C=C/C(=O)[CH-]C(=O)/C=C/c2ccc([O-])c(OC)c2)ccc1[O-]	mol16104	COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
4.055	AttenGpKa training set	0	-1	C#Cc1cc(I)c(O)c(I)c1	C#Cc1cc(I)c([O-])c(I)c1	mol30972	C#Cc1cc(I)c(O)c(I)c1
-2.78	AttenGpKa training set	2	1	O=[N+]([O-])c1cccc(/[NH+]=[NH+]/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)c1	O=[N+]([O-])c1cccc(/[NH+]=[NH+]/c2c([O-])ccc3cc(S(=O)(=O)O)ccc23)c1,O=[N+]([O-])c1cccc(/[NH+]=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)c1,O=[N+]([O-])c1cccc(/N=[NH+]/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)c1,O=[N+]([O-])c1cccc(/[NH+]=[NH+]/c2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)c1	mol30973	O=[N+]([O-])c1cccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)c1
-2.99	AttenGpKa training set	2	1	O=[N+]([O-])c1ccc(/[NH+]=[NH+]/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1	O=[N+]([O-])c1ccc(/[NH+]=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1,O=[N+]([O-])c1ccc(/[NH+]=[NH+]/c2c([O-])ccc3cc(S(=O)(=O)O)ccc23)cc1,O=[N+]([O-])c1ccc(/N=[NH+]/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1,O=[N+]([O-])c1ccc(/[NH+]=[NH+]/c2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)cc1	mol30974	O=[N+]([O-])c1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1
9.1	AttenGpKa training set	0	-1	O=C1C=C/C(=C(/c2ccccc2)c2ccc(O)c3ccccc23)c2ccccc21	O=C1C=C/C(=C(/c2ccccc2)c2ccc([O-])c3ccccc23)c2ccccc21	mol5758	O=C1C=C/C(=C(/c2ccccc2)c2ccc(O)c3ccccc23)c2ccccc21
10.88	AttenGpKa training set	-1	-2	O=S(=O)([O-])c1ccc(/N=N/c2c(O)ccc3ccccc23)c2ccccc12,O=S(=O)([O-])c1ccc(/[NH+]=N/c2c([O-])ccc3ccccc23)c2ccccc12,O=S(=O)([O-])c1ccc(/N=[NH+]/c2c([O-])ccc3ccccc23)c2ccccc12,O=S(=O)(O)c1ccc(/N=N/c2c([O-])ccc3ccccc23)c2ccccc12	O=S(=O)([O-])c1ccc(/N=N/c2c([O-])ccc3ccccc23)c2ccccc12	mol30976	O=S(=O)(O)c1ccc(/N=N/c2c(O)ccc3ccccc23)c2ccccc12
1.05	AttenGpKa training set	0	-1	CC1=C/C(=C(\c2ccc(O)c(C)c2)c2ccccc2S(=O)(=O)O)C=CC1=O	CC1=C/C(=C(\c2ccc([O-])c(C)c2)c2ccccc2S(=O)(=O)O)C=CC1=O,CC1=C/C(=C(\c2ccc(O)c(C)c2)c2ccccc2S(=O)(=O)[O-])C=CC1=O	mol30978	CC1=C/C(=C(\c2ccc(O)c(C)c2)c2ccccc2S(=O)(=O)O)C=CC1=O
7.96	AttenGpKa training set	-1	-2	CC1=C/C(=C(\c2ccc([O-])c(C)c2)c2ccccc2S(=O)(=O)O)C=CC1=O,CC1=C/C(=C(\c2ccc(O)c(C)c2)c2ccccc2S(=O)(=O)[O-])C=CC1=O	CC1=C/C(=C(\c2ccc([O-])c(C)c2)c2ccccc2S(=O)(=O)[O-])C=CC1=O	mol30978	CC1=C/C(=C(\c2ccc(O)c(C)c2)c2ccccc2S(=O)(=O)O)C=CC1=O
1.5	AttenGpKa training set	0	-1	CC1=CC(=O)C=C/C1=C(/c1ccc(O)cc1C)c1ccccc1S(=O)(=O)O	CC1=CC(=O)C=C/C1=C(/c1ccc([O-])cc1C)c1ccccc1S(=O)(=O)O,[CH2-]C1=CC(=O)C=C/C1=C(/c1ccc(O)cc1C)c1ccccc1S(=O)(=O)O,CC1=CC(=O)C=C/C1=C(/c1ccc(O)cc1C)c1ccccc1S(=O)(=O)[O-]	mol30979	CC1=CC(=O)C=C/C1=C(/c1ccc(O)cc1C)c1ccccc1S(=O)(=O)O
8.3	AttenGpKa training set	0	-1	Cc1cc(O)ccc1C1(c2ccc(O)cc2C)OS(=O)(=O)c2ccccc21	Cc1cc([O-])ccc1C1(c2ccc(O)cc2C)OS(=O)(=O)c2ccccc21	mol5752	Cc1cc(O)ccc1C1(c2ccc(O)cc2C)OS(=O)(=O)c2ccccc21
8.6	AttenGpKa training set	0	-1	CC1=CC(=O)C(C(C)C)=C/C1=C(\c1ccccc1)c1cc(C(C)C)c(O)cc1C	CC1=CC(=O)C(C(C)C)=C/C1=C(\c1ccccc1)c1cc(C(C)C)c([O-])cc1C,[CH2-]C1=CC(=O)C(C(C)C)=C/C1=C(\c1ccccc1)c1cc(C(C)C)c(O)cc1C	mol30981	CC1=CC(=O)C(C(C)C)=C/C1=C(\c1ccccc1)c1cc(C(C)C)c(O)cc1C
6.61	AttenGpKa training set	0	-1	CCc1cc2c(cc1O)Oc1cc(O)c(CC)cc1C21OC(=O)c2ccccc21	CCc1cc2c(cc1[O-])Oc1cc(O)c(CC)cc1C21OC(=O)c2ccccc21	mol30984	CCc1cc2c(cc1O)Oc1cc(O)c(CC)cc1C21OC(=O)c2ccccc21
4.6	AttenGpKa training set	0	-1	Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2c1cc(O)c(C(N)=O)c(O)c1O	Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@H]2c1cc(O)c(C(N)=O)c(O)c1O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2c1cc(O)c(C(N)=O)c(O)c1[O-],Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2c1cc([O-])c(C(N)=O)c(O)c1O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2c1cc(O)c(C([NH-])=O)c(O)c1O,Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@H]2c1cc(O)c(C(N)=O)c(O)c1O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2c1cc(O)c(C(N)=O)c([O-])c1O	mol30986	Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2c1cc(O)c(C(N)=O)c(O)c1O
7.5	AttenGpKa training set	-2	-3	Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@H]2c1cc([O-])c(C(N)=O)c(O)c1O,Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@H]2c1cc(O)c(C(N)=O)c([O-])c1O,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@H]2c1cc(O)c(C([NH-])=O)c(O)c1O,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@H]2c1cc(O)c(C(N)=O)c([O-])c1O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2c1cc(O)c(C(N)=O)c([O-])c1[O-],Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@H]2c1cc(O)c(C(N)=O)c(O)c1[O-],Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2c1cc(O)c(C([NH-])=O)c([O-])c1O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2c1cc([O-])c(C([NH-])=O)c(O)c1O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2c1cc([O-])c(C(N)=O)c([O-])c1O,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@H]2c1cc([O-])c(C(N)=O)c(O)c1O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2c1cc([O-])c(C(N)=O)c(O)c1[O-],Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2c1cc(O)c(C([NH-])=O)c(O)c1[O-],Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@H]2c1cc(O)c(C([NH-])=O)c(O)c1O,Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@H]2c1cc(O)c(C(N)=O)c(O)c1[O-],Cc1c2c(c([O-])c3c([O-])cccc13)C(=O)O[C@H]2c1cc(O)c(C(N)=O)c(O)c1O	Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@H]2c1cc([O-])c(C(N)=O)c([O-])c1O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2c1cc([O-])c(C(N)=O)c([O-])c1[O-],Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@H]2c1cc([O-])c(C(N)=O)c(O)c1[O-],Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@H]2c1cc([O-])c(C([NH-])=O)c(O)c1O,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@H]2c1cc([O-])c(C(N)=O)c(O)c1[O-],Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2c1cc(O)c(C([NH-])=O)c([O-])c1[O-],Cc1c2c(c([O-])c3c([O-])cccc13)C(=O)O[C@H]2c1cc(O)c(C(N)=O)c(O)c1[O-],Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@H]2c1cc(O)c(C([NH-])=O)c([O-])c1O,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@H]2c1cc(O)c(C(N)=O)c([O-])c1[O-],Cc1c2c(c([O-])c3c([O-])cccc13)C(=O)O[C@H]2c1cc([O-])c(C(N)=O)c(O)c1O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2c1cc([O-])c(C([NH-])=O)c(O)c1[O-],Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@H]2c1cc(O)c(C([NH-])=O)c(O)c1[O-],Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@H]2c1cc([O-])c(C([NH-])=O)c(O)c1O,Cc1c2c(c([O-])c3c([O-])cccc13)C(=O)O[C@H]2c1cc(O)c(C([NH-])=O)c(O)c1O,Cc1c2c(c([O-])c3c([O-])cccc13)C(=O)O[C@H]2c1cc(O)c(C(N)=O)c([O-])c1O,Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@H]2c1cc([O-])c(C(N)=O)c([O-])c1O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2c1cc([O-])c(C([NH-])=O)c([O-])c1O,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@H]2c1cc(O)c(C([NH-])=O)c(O)c1[O-],Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@H]2c1cc(O)c(C(N)=O)c([O-])c1[O-],Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@H]2c1cc(O)c(C([NH-])=O)c([O-])c1O	mol30986	Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2c1cc(O)c(C(N)=O)c(O)c1O
3.92	AttenGpKa training set	0	-1	O=C1OC2(c3cc(Cl)c(O)cc3Oc3cc(O)c(Cl)cc32)c2ccccc21	O=C1OC2(c3cc(Cl)c([O-])cc3Oc3cc(O)c(Cl)cc32)c2ccccc21	mol30989	O=C1OC2(c3cc(Cl)c(O)cc3Oc3cc(O)c(Cl)cc32)c2ccccc21
4.94	AttenGpKa training set	0	-1	O=C1OC2(c3cc(Cl)c(O)cc3Oc3cc(O)c(Cl)cc32)c2ccccc21	O=C1OC2(c3cc(Cl)c([O-])cc3Oc3cc(O)c(Cl)cc32)c2ccccc21	mol30989	O=C1OC2(c3cc(Cl)c(O)cc3Oc3cc(O)c(Cl)cc32)c2ccccc21
8.55	AttenGpKa training set	1	0	Oc1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1	[O-]c1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1	mol30990	Oc1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1
3.98	AttenGpKa training set	0	-1	O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2c(F)c(F)c(F)c(F)c21	O=C1OC2(c3ccc([O-])cc3Oc3cc(O)ccc32)c2c(F)c(F)c(F)c(F)c21	mol30992	O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2c(F)c(F)c(F)c(F)c21
6.285	AttenGpKa training set	0	-1	O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2c(F)c(F)c(F)c(F)c21	O=C1OC2(c3ccc([O-])cc3Oc3cc(O)ccc32)c2c(F)c(F)c(F)c(F)c21	mol30992	O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2c(F)c(F)c(F)c(F)c21
3.995	AttenGpKa training set	0	-1	O=C1OC2(c3ccccc31)c1cc(F)c(O)c(F)c1Oc1c2cc(F)c(O)c1F	O=C1OC2(c3ccccc31)c1cc(F)c([O-])c(F)c1Oc1c2cc(F)c(O)c1F	mol30994	O=C1OC2(c3ccccc31)c1cc(F)c(O)c(F)c1Oc1c2cc(F)c(O)c1F
3.61	AttenGpKa training set	0	-1	O=C1OC2(c3ccccc31)c1cc(F)c(O)c(F)c1Oc1c2cc(F)c(O)c1F	O=C1OC2(c3ccccc31)c1cc(F)c([O-])c(F)c1Oc1c2cc(F)c(O)c1F	mol30994	O=C1OC2(c3ccccc31)c1cc(F)c(O)c(F)c1Oc1c2cc(F)c(O)c1F
10.44	AttenGpKa training set	-2	-3	O=S(=O)([O-])c1ccc2c(/N=N/c3ccc(S(=O)(=O)O)cc3)c([O-])ccc2c1,O=S(=O)([O-])c1ccc(/N=[NH+]/c2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)cc1,O=S(=O)([O-])c1ccc(/[NH+]=N/c2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)cc1,O=S(=O)([O-])c1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)cc1,O=S(=O)([O-])c1ccc(/N=N/c2c([O-])ccc3cc(S(=O)(=O)O)ccc23)cc1	O=S(=O)([O-])c1ccc(/N=N/c2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)cc1	mol30995	O=S(=O)(O)c1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1
8.9	AttenGpKa training set	0	-1	Cc1c(O)ccc(C2(c3ccc(O)c(C)c3C)OS(=O)(=O)c3ccccc32)c1C	Cc1c([O-])ccc(C2(c3ccc(O)c(C)c3C)OS(=O)(=O)c3ccccc32)c1C	mol30996	Cc1c(O)ccc(C2(c3ccc(O)c(C)c3C)OS(=O)(=O)c3ccccc32)c1C
8.6	AttenGpKa training set	0	-1	Cc1cc(C2(c3cc(C)c(O)c(C)c3)OS(=O)(=O)c3ccccc32)cc(C)c1O	Cc1cc(C2(c3cc(C)c(O)c(C)c3)OS(=O)(=O)c3ccccc32)cc(C)c1[O-]	mol30997	Cc1cc(C2(c3cc(C)c(O)c(C)c3)OS(=O)(=O)c3ccccc32)cc(C)c1O
8.4	AttenGpKa training set	0	-1	O=C1OC(c2ccc(O)c3ccccc23)(c2ccc(O)c3ccccc23)c2ccccc21	O=C1OC(c2ccc([O-])c3ccccc23)(c2ccc(O)c3ccccc23)c2ccccc21	mol31000	O=C1OC(c2ccc(O)c3ccccc23)(c2ccc(O)c3ccccc23)c2ccccc21
5.98	AttenGpKa training set	0	-1	O=S1(=O)OC(c2ccc(O)c(Cl)c2)(c2ccc(O)c(Cl)c2)c2ccccc21	O=S1(=O)OC(c2ccc([O-])c(Cl)c2)(c2ccc(O)c(Cl)c2)c2ccccc21	mol31002	O=S1(=O)OC(c2ccc(O)c(Cl)c2)(c2ccc(O)c(Cl)c2)c2ccccc21
12.6	AttenGpKa training set	-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
9.15	AttenGpKa training set	-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
11.495	AttenGpKa training set	-2	-3	O=C([O-])c1cc(/N=N/c2ccc(/N=N/c3ccc(S(=O)(=O)[O-])cc3)cc2)ccc1O,O=C([O-])c1cc(/N=N/c2ccc(/N=[NH+]/c3ccc(S(=O)(=O)[O-])cc3)cc2)ccc1[O-],O=C([O-])c1cc(/N=N/c2ccc(/N=N/c3ccc(S(=O)(=O)O)cc3)cc2)ccc1[O-],O=C(O)c1cc(/N=N/c2ccc(/N=N/c3ccc(S(=O)(=O)[O-])cc3)cc2)ccc1[O-],O=C([O-])c1cc(/N=[NH+]/c2ccc(/N=N/c3ccc(S(=O)(=O)[O-])cc3)cc2)ccc1[O-],O=C([O-])c1cc(/[NH+]=N/c2ccc(/N=N/c3ccc(S(=O)(=O)[O-])cc3)cc2)ccc1[O-],O=C([O-])c1cc(/N=N/c2ccc(/[NH+]=N/c3ccc(S(=O)(=O)[O-])cc3)cc2)ccc1[O-]	O=C([O-])c1cc(/N=N/c2ccc(/N=N/c3ccc(S(=O)(=O)[O-])cc3)cc2)ccc1[O-]	mol31004	O=C(O)c1cc(/N=N/c2ccc(/N=N/c3ccc(S(=O)(=O)O)cc3)cc2)ccc1O
1.32	AttenGpKa training set	0	-1	Oc1c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c1C(F)(F)F	[O-]c1c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c1C(F)(F)F	mol31006	Oc1c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c1C(F)(F)F
11.59	AttenGpKa training set	-2	-3	Cc1ccc(/N=N/c2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)c(C)c1,Cc1ccc(/[NH+]=N/c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c(C)c1,Cc1ccc(/N=[NH+]/c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c(C)c1,Cc1ccc(/N=N/c2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c(C)c1,Cc1ccc(/N=N/c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c(C)c1	Cc1ccc(/N=N/c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c(C)c1	mol31007	Cc1ccc(/N=N/c2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c(C)c1
3.68	AttenGpKa training set	0	-1	O=C1OC2(c3cc(F)c(O)cc3Oc3cc(O)c(F)cc32)c2c(F)c(F)c(F)c(F)c21	O=C1OC2(c3cc(F)c([O-])cc3Oc3cc(O)c(F)cc32)c2c(F)c(F)c(F)c(F)c21	mol31008	O=C1OC2(c3cc(F)c(O)cc3Oc3cc(O)c(F)cc32)c2c(F)c(F)c(F)c(F)c21
5.4	AttenGpKa training set	0	-1	O=C1OC2(c3cc(F)c(O)cc3Oc3cc(O)c(F)cc32)c2c(F)c(F)c(F)c(F)c21	O=C1OC2(c3cc(F)c([O-])cc3Oc3cc(O)c(F)cc32)c2c(F)c(F)c(F)c(F)c21	mol31008	O=C1OC2(c3cc(F)c(O)cc3Oc3cc(O)c(F)cc32)c2c(F)c(F)c(F)c(F)c21
3.22	AttenGpKa training set	2	1	CC[NH+](CC)c1ccc2c(-c3ccccc3C(=O)[O-])c3ccc([NH+](CC)CC)cc3[o+]c2c1,CCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3ccc([NH+](CC)CC)cc3[o+]c2c1	CCN(CC)c1ccc2c(-c3ccccc3C(=O)[O-])c3ccc([NH+](CC)CC)cc3[o+]c2c1,CCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(N(CC)CC)cc3[o+]c2c1	mol5764	CCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(N(CC)CC)cc3[o+]c2c1
3.8	AttenGpKa training set	1	0	OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O	[O-]c1cc(O)cc2[o+]c(-c3ccc(O)c(O)c3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc12,[O-]c1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,[O-]c1cc(O)c2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O)c(O)c3)[o+]c2c1,[O-][C@H]1[C@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)O[C@H](CO)[C@@H](O)[C@@H]1O,[O-][C@@H]1[C@@H](O)[C@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)O[C@H](CO)[C@H]1O,[O-]c1ccc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O,[O-][C@H]1[C@H](O)[C@@H](O)[C@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)O[C@@H]1CO,[O-]C[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O	mol31009	OC[C@H]1OC(Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
11.45	AttenGpKa training set	-2	-3	COc1cc(S(=O)(=O)[O-])c(C)cc1/[NH+]=N/c1c([O-])ccc2cc(S(=O)(=O)[O-])ccc12,COc1cc(S(=O)(=O)[O-])c(C)cc1/N=N/c1c(O)ccc2cc(S(=O)(=O)[O-])ccc12,COc1cc(S(=O)(=O)O)c(C)cc1/N=N/c1c([O-])ccc2cc(S(=O)(=O)[O-])ccc12,COc1cc(S(=O)(=O)[O-])c(C)cc1/N=[NH+]/c1c([O-])ccc2cc(S(=O)(=O)[O-])ccc12,COc1cc(S(=O)(=O)[O-])c(C)cc1/N=N/c1c([O-])ccc2cc(S(=O)(=O)O)ccc12	COc1cc(S(=O)(=O)[O-])c(C)cc1/N=N/c1c([O-])ccc2cc(S(=O)(=O)[O-])ccc12	mol31010	COc1cc(S(=O)(=O)O)c(C)cc1/N=N/c1c(O)ccc2cc(S(=O)(=O)O)ccc12
8.2	AttenGpKa training set	0	-1	O=S1(=O)OC(c2ccc(O)c3ccccc23)(c2ccc(O)c3ccccc23)c2ccccc21	O=S1(=O)OC(c2ccc([O-])c3ccccc23)(c2ccc(O)c3ccccc23)c2ccccc21	mol31012	O=S1(=O)OC(c2ccc(O)c3ccccc23)(c2ccc(O)c3ccccc23)c2ccccc21
6.0	AttenGpKa training set	0	-1	CC1=C[C@@H]([C@@H](c2ccccc2)c2cc(C)c(O)c(Br)c2)C=C(Br)C1=O	CC1=C[C@@H]([C@@H](c2ccccc2)c2cc(C)c([O-])c(Br)c2)C=C(Br)C1=O,Cc1cc([C@H](c2ccccc2)[c-]2cc(C)c(=O)c(Br)c2)cc(Br)c1O	mol31014	CC1=CC(C(c2ccccc2)c2cc(C)c(O)c(Br)c2)C=C(Br)C1=O
8.9	AttenGpKa training set	-1	-2	Cc1cc(O)c(C(C)C)cc1[C@@]1(c2cc(C)c([O-])c(C(C)C)c2)OS(=O)(=O)c2ccccc21,Cc1cc([O-])c(C(C)C)cc1[C@@]1(c2cc(C)c(O)c(C(C)C)c2)OS(=O)(=O)c2ccccc21	Cc1cc([O-])c(C(C)C)cc1[C@@]1(c2cc(C)c([O-])c(C(C)C)c2)OS(=O)(=O)c2ccccc21	mol31017	Cc1cc(O)c(C(C)C)cc1C1(c2cc(C)c(O)c(C(C)C)c2)OS(=O)(=O)c2ccccc21
1.75	AttenGpKa training set	0	-1	CC1=CC(=O)C(C(C)C)=C/C1=C(/c1cc(C(C)C)c(O)cc1C)c1ccccc1S(=O)(=O)O	CC1=CC(=O)C(C(C)C)=C/C1=C(/c1cc(C(C)C)c([O-])cc1C)c1ccccc1S(=O)(=O)O,[CH2-]C1=CC(=O)C(C(C)C)=C/C1=C(/c1cc(C(C)C)c(O)cc1C)c1ccccc1S(=O)(=O)O,CC1=CC(=O)C(C(C)C)=C/C1=C(/c1cc(C(C)C)c(O)cc1C)c1ccccc1S(=O)(=O)[O-]	mol31018	CC1=CC(=O)C(C(C)C)=C/C1=C(/c1cc(C(C)C)c(O)cc1C)c1ccccc1S(=O)(=O)O
3.57	AttenGpKa training set	0	-1	O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2c(Cl)c(Cl)c(Cl)c(Cl)c21	O=C1OC2(c3ccc([O-])cc3Oc3cc(O)ccc32)c2c(Cl)c(Cl)c(Cl)c(Cl)c21	mol31019	O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2c(Cl)c(Cl)c(Cl)c(Cl)c21
6.3	AttenGpKa training set	0	-1	O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2c(Cl)c(Cl)c(Cl)c(Cl)c21	O=C1OC2(c3ccc([O-])cc3Oc3cc(O)ccc32)c2c(Cl)c(Cl)c(Cl)c(Cl)c21	mol31019	O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2c(Cl)c(Cl)c(Cl)c(Cl)c21
9.49	AttenGpKa training set	-3	-4	O=C(O)c1nn(-c2ccc([S@](=O)O[O-])cc2)c([O-])c1/N=N/c1ccc([S@@](=O)O[O-])cc1,O=C([O-])c1[nH+]n(-c2ccc([S@](=O)O[O-])cc2)c([O-])c1/N=N/c1ccc([S@@](=O)O[O-])cc1,O=C([O-])c1nn(-c2ccc([S@](=O)O[O-])cc2)c([O-])c1/N=[NH+]/c1ccc([S@@](=O)O[O-])cc1,O=C([O-])c1nn(-c2ccc([S@](=O)OO)cc2)c([O-])c1/N=N/c1ccc([S@@](=O)O[O-])cc1,O=C([O-])c1nn(-c2ccc([S@](=O)O[O-])cc2)c(O)c1/N=N/c1ccc([S@@](=O)O[O-])cc1,O=C([O-])c1nn(-c2ccc([S@](=O)O[O-])cc2)c([O-])c1/[NH+]=N/c1ccc([S@@](=O)O[O-])cc1,O=C([O-])c1nn(-c2ccc([S@](=O)O[O-])cc2)c([O-])c1/N=N/c1ccc([S@@](=O)OO)cc1	O=C([O-])c1nn(-c2ccc([S@](=O)O[O-])cc2)c([O-])c1/N=N/c1ccc([S@@](=O)O[O-])cc1	mol31020	O=C(O)c1nn(-c2ccc(S(=O)OO)cc2)c(O)c1/N=N/c1ccc(S(=O)OO)cc1
4.78	AttenGpKa training set	1	0	Oc1c(Cl)cc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1Cl	[O-]c1c(Cl)cc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1Cl	mol31021	Oc1c(Cl)cc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1Cl
-2.0	AttenGpKa training set	0	-1	CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)O)c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)O)C1=O	CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)O)c2)c2ccccc2S(=O)(=O)[O-])C=C(C(=O)O)C1=O,CC1=C/C(=C(/c2cc(C)c([O-])c(C(=O)O)c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)O)C1=O,CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)[O-])c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)O)C1=O,CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)O)c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)[O-])C1=O	mol31023	CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)O)c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)O)C1=O
0.1	AttenGpKa training set	0	-1	CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)O)c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)O)C1=O	CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)O)c2)c2ccccc2S(=O)(=O)[O-])C=C(C(=O)O)C1=O,CC1=C/C(=C(/c2cc(C)c([O-])c(C(=O)O)c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)O)C1=O,CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)[O-])c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)O)C1=O,CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)O)c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)[O-])C1=O	mol31023	CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)O)c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)O)C1=O
2.26	AttenGpKa training set	-1	-2	CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)O)c2)c2ccccc2S(=O)(=O)[O-])C=C(C(=O)O)C1=O,CC1=C/C(=C(/c2cc(C)c([O-])c(C(=O)O)c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)O)C1=O,CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)[O-])c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)O)C1=O,CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)O)c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)[O-])C1=O	CC1=C/C(=C(/c2cc(C)c([O-])c(C(=O)O)c2)c2ccccc2S(=O)(=O)[O-])C=C(C(=O)O)C1=O,CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)O)c2)c2ccccc2S(=O)(=O)[O-])C=C(C(=O)[O-])C1=O,CC1=C/C(=C(/c2cc(C)c([O-])c(C(=O)O)c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)[O-])C1=O,CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)[O-])c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)[O-])C1=O,CC1=C/C(=C(/c2cc(C)c([O-])c(C(=O)[O-])c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)O)C1=O,CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)[O-])c2)c2ccccc2S(=O)(=O)[O-])C=C(C(=O)O)C1=O	mol31023	CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)O)c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)O)C1=O
5.44	AttenGpKa training set	-2	-3	CC1=C/C(=C(/c2cc(C)c([O-])c(C(=O)O)c2)c2ccccc2S(=O)(=O)[O-])C=C(C(=O)O)C1=O,CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)O)c2)c2ccccc2S(=O)(=O)[O-])C=C(C(=O)[O-])C1=O,CC1=C/C(=C(/c2cc(C)c([O-])c(C(=O)O)c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)[O-])C1=O,CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)[O-])c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)[O-])C1=O,CC1=C/C(=C(/c2cc(C)c([O-])c(C(=O)[O-])c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)O)C1=O,CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)[O-])c2)c2ccccc2S(=O)(=O)[O-])C=C(C(=O)O)C1=O	CC1=C/C(=C(/c2cc(C)c([O-])c(C(=O)[O-])c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)[O-])C1=O,CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)[O-])c2)c2ccccc2S(=O)(=O)[O-])C=C(C(=O)[O-])C1=O,CC1=C/C(=C(/c2cc(C)c([O-])c(C(=O)O)c2)c2ccccc2S(=O)(=O)[O-])C=C(C(=O)[O-])C1=O,CC1=C/C(=C(/c2cc(C)c([O-])c(C(=O)[O-])c2)c2ccccc2S(=O)(=O)[O-])C=C(C(=O)O)C1=O	mol31023	CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)O)c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)O)C1=O
11.8	AttenGpKa training set	-3	-4	CC1=C/C(=C(/c2cc(C)c([O-])c(C(=O)[O-])c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)[O-])C1=O,CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)[O-])c2)c2ccccc2S(=O)(=O)[O-])C=C(C(=O)[O-])C1=O,CC1=C/C(=C(/c2cc(C)c([O-])c(C(=O)O)c2)c2ccccc2S(=O)(=O)[O-])C=C(C(=O)[O-])C1=O,CC1=C/C(=C(/c2cc(C)c([O-])c(C(=O)[O-])c2)c2ccccc2S(=O)(=O)[O-])C=C(C(=O)O)C1=O	CC1=C/C(=C(/c2cc(C)c([O-])c(C(=O)[O-])c2)c2ccccc2S(=O)(=O)[O-])C=C(C(=O)[O-])C1=O	mol31023	CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)O)c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)O)C1=O
6.505	AttenGpKa training set	0	-1	Oc1c(I)cc(I)cc1I	[O-]c1c(I)cc(I)cc1I	mol31024	Oc1c(I)cc(I)cc1I
7.44	AttenGpKa training set	-1	-2	C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12	CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12	mol31026	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)C3C[C@@H]12
9.27	AttenGpKa training set	-3	-4	CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12	CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12	mol31026	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)C3C[C@@H]12
3.3	AttenGpKa training set	1	0	C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=[OH+])C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([OH2+])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=[OH+])[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=[OH+])c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([OH2+])[C@H]3C[C@@H]12	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12	mol31026	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)C3C[C@@H]12
7.9	AttenGpKa training set	0	-1	CC(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl	CC(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cc1c([O-])c(Cl)cc(Cl)c1Cl	mol31027	CC(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl
4.56	AttenGpKa training set	0	-1	Oc1c(Br)c(Br)c(Br)c(Br)c1Br	[O-]c1c(Br)c(Br)c(Br)c(Br)c1Br	mol707	Oc1c(Br)c(Br)c(Br)c(Br)c1Br
4.24	AttenGpKa training set	0	-1	O=C1OC2(c3ccccc31)c1ccc(O)c(Br)c1Oc1c2ccc(O)c1Br	O=C1OC2(c3ccccc31)c1ccc([O-])c(Br)c1Oc1c2ccc(O)c1Br	mol31028	O=C1OC2(c3ccccc31)c1ccc(O)c(Br)c1Oc1c2ccc(O)c1Br
4.96	AttenGpKa training set	0	-1	O=C1OC2(c3ccccc31)c1ccc(O)c(Br)c1Oc1c2ccc(O)c1Br	O=C1OC2(c3ccccc31)c1ccc([O-])c(Br)c1Oc1c2ccc(O)c1Br	mol31028	O=C1OC2(c3ccccc31)c1ccc(O)c(Br)c1Oc1c2ccc(O)c1Br
10.36	AttenGpKa training set	-3	-4	O=S(=O)([O-])c1ccc(/N=N/c2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)cc1,O=S(=O)([O-])c1ccc(/N=[NH+]/c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)cc1,O=S(=O)([O-])c1ccc(/N=N/c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)cc1,O=S(=O)([O-])c1ccc(/[NH+]=N/c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)cc1,O=S(=O)([O-])c1ccc(/N=N/c2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)cc1,O=S(=O)([O-])c1ccc2c(/N=N/c3ccc(S(=O)(=O)O)cc3)c([O-])c(S(=O)(=O)[O-])cc2c1	O=S(=O)([O-])c1ccc(/N=N/c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)cc1	mol31029	O=S(=O)(O)c1ccc(/N=N/c2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)cc1
-2.0	AttenGpKa training set	0	-1	O=S(=O)(c1cc(S(=O)(=O)C(F)(F)F)c(O)c(S(=O)(=O)C(F)(F)F)c1)C(F)(F)F	O=S(=O)(c1cc(S(=O)(=O)C(F)(F)F)c([O-])c(S(=O)(=O)C(F)(F)F)c1)C(F)(F)F	mol31030	O=S(=O)(c1cc(S(=O)(=O)C(F)(F)F)c(O)c(S(=O)(=O)C(F)(F)F)c1)C(F)(F)F
4.0	AttenGpKa training set	0	-1	O=S1(=O)OC(c2cc(Cl)c(O)c(Cl)c2)(c2cc(Cl)c(O)c(Cl)c2)c2ccccc21	O=S1(=O)OC(c2cc(Cl)c([O-])c(Cl)c2)(c2cc(Cl)c(O)c(Cl)c2)c2ccccc21	mol31031	O=S1(=O)OC(c2cc(Cl)c(O)c(Cl)c2)(c2cc(Cl)c(O)c(Cl)c2)c2ccccc21
6.16	AttenGpKa training set	0	-1	O=S1(=O)OC(c2ccc(O)c(Br)c2)(c2ccc(O)c(Br)c2)c2ccccc21	O=S1(=O)OC(c2ccc([O-])c(Br)c2)(c2ccc(O)c(Br)c2)c2ccccc21	mol12259	O=S1(=O)OC(c2ccc(O)c(Br)c2)(c2ccc(O)c(Br)c2)c2ccccc21
4.8	AttenGpKa training set	0	-1	Cc1c(C2(c3cc(Cl)c(O)c(Cl)c3C)OS(=O)(=O)c3ccccc32)cc(Cl)c(O)c1Cl	Cc1c(C2(c3cc(Cl)c(O)c(Cl)c3C)OS(=O)(=O)c3ccccc32)cc(Cl)c([O-])c1Cl	mol31033	Cc1c(C2(c3cc(Cl)c(O)c(Cl)c3C)OS(=O)(=O)c3ccccc32)cc(Cl)c(O)c1Cl
3.3	AttenGpKa training set	0	-1	O=[N+]([O-])c1cc(C2(c3cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c3)OS(=O)(=O)c3ccccc32)cc([N+](=O)[O-])c1O	O=[N+]([O-])c1cc(C2(c3cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c3)OS(=O)(=O)c3ccccc32)cc([N+](=O)[O-])c1[O-]	mol31034	O=[N+]([O-])c1cc(C2(c3cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c3)OS(=O)(=O)c3ccccc32)cc([N+](=O)[O-])c1O
6.18	AttenGpKa training set	0	-1	Cc1cc(C2(c3cc(C)c(O)c(Br)c3)OS(=O)(=O)c3ccccc32)cc(Br)c1O	Cc1cc(C2(c3cc(C)c(O)c(Br)c3)OS(=O)(=O)c3ccccc32)cc(Br)c1[O-]	mol12279	Cc1cc(C2(c3cc(C)c(O)c(Br)c3)OS(=O)(=O)c3ccccc32)cc(Br)c1O
-0.75	AttenGpKa training set	0	-1	CC1=C/C(=C(/c2cc(C)c(O)c(Br)c2)c2ccccc2S(=O)(=O)O)C=C(Br)C1=O	CC1=C/C(=C(/c2cc(C)c([O-])c(Br)c2)c2ccccc2S(=O)(=O)O)C=C(Br)C1=O,CC1=C/C(=C(/c2cc(C)c(O)c(Br)c2)c2ccccc2S(=O)(=O)[O-])C=C(Br)C1=O	mol31035	CC1=C/C(=C(/c2cc(C)c(O)c(Br)c2)c2ccccc2S(=O)(=O)O)C=C(Br)C1=O
10.47	AttenGpKa training set	-3	-4	O=S(=O)([O-])c1ccc2c(/N=N/c3ccc(S(=O)(=O)[O-])c4ccccc34)c(O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c(/N=N/c3ccc(S(=O)(=O)O)c4ccccc34)c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c(/[NH+]=N/c3ccc(S(=O)(=O)[O-])c4ccccc34)c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c(/N=[NH+]/c3ccc(S(=O)(=O)[O-])c4ccccc34)c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c(/N=N/c2ccc(S(=O)(=O)[O-])c3ccccc23)c1[O-],O=S(=O)([O-])c1ccc2c(/N=N/c3ccc(S(=O)(=O)[O-])c4ccccc34)c([O-])c(S(=O)(=O)O)cc2c1	O=S(=O)([O-])c1ccc2c(/N=N/c3ccc(S(=O)(=O)[O-])c4ccccc34)c([O-])c(S(=O)(=O)[O-])cc2c1	mol31036	O=S(=O)(O)c1ccc2c(/N=N/c3ccc(S(=O)(=O)O)c4ccccc34)c(O)c(S(=O)(=O)O)cc2c1
11.04	AttenGpKa training set	-3	-4	O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2c(/N=[NH+]/c3ccc(S(=O)(=O)[O-])c4ccccc34)c([O-])ccc2c1,O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2c(/N=N/c3ccc(S(=O)(=O)O)c4ccccc34)c([O-])ccc2c1,O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2c(/[NH+]=N/c3ccc(S(=O)(=O)[O-])c4ccccc34)c([O-])ccc2c1,O=S(=O)([O-])c1cc(S(=O)(=O)O)c2c(/N=N/c3ccc(S(=O)(=O)[O-])c4ccccc34)c([O-])ccc2c1,O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2c(/N=N/c3ccc(S(=O)(=O)[O-])c4ccccc34)c(O)ccc2c1,O=S(=O)([O-])c1ccc(/N=N/c2c([O-])ccc3cc(S(=O)(=O)O)cc(S(=O)(=O)[O-])c23)c2ccccc12	O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2c(/N=N/c3ccc(S(=O)(=O)[O-])c4ccccc34)c([O-])ccc2c1	mol31037	O=S(=O)(O)c1cc(S(=O)(=O)O)c2c(/N=N/c3ccc(S(=O)(=O)O)c4ccccc34)c(O)ccc2c1
-1.9	AttenGpKa training set	0	-1	CC1=C/C(=C(\c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O	CC1=C/C(=C(\c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)[O-])C1=O,CC1=C/C(=C(\c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)O)C1=O,CC1=C/C(=C(\c2cc(C)c([O-])c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O,CC1=C/C(=C(\c2cc(C)c(O)c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O	mol31038	CC1=C/C(=C(\c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O
0.07	AttenGpKa training set	0	-1	CC1=C/C(=C(\c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O	CC1=C/C(=C(\c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)[O-])C1=O,CC1=C/C(=C(\c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)O)C1=O,CC1=C/C(=C(\c2cc(C)c([O-])c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O,CC1=C/C(=C(\c2cc(C)c(O)c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O	mol31038	CC1=C/C(=C(\c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O
2.27	AttenGpKa training set	-1	-2	CC1=C/C(=C(\c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)[O-])C1=O,CC1=C/C(=C(\c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)O)C1=O,CC1=C/C(=C(\c2cc(C)c([O-])c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O,CC1=C/C(=C(\c2cc(C)c(O)c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O	CC1=C/C(=C(\c2cc(C)c(O)c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)O)C1=O,CC1=C/C(=C(\c2cc(C)c(O)c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)[O-])C1=O,CC1=C/C(=C(\c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)[O-])C1=O,CC1=C/C(=C(\c2cc(C)c([O-])c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)[O-])C1=O,CC1=C/C(=C(\c2cc(C)c([O-])c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)O)C1=O,CC1=C/C(=C(\c2cc(C)c([O-])c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O	mol31038	CC1=C/C(=C(\c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O
4.87	AttenGpKa training set	-2	-3	CC1=C/C(=C(\c2cc(C)c(O)c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)O)C1=O,CC1=C/C(=C(\c2cc(C)c(O)c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)[O-])C1=O,CC1=C/C(=C(\c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)[O-])C1=O,CC1=C/C(=C(\c2cc(C)c([O-])c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)[O-])C1=O,CC1=C/C(=C(\c2cc(C)c([O-])c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)O)C1=O,CC1=C/C(=C(\c2cc(C)c([O-])c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O	CC1=C/C(=C(\c2cc(C)c([O-])c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)[O-])C1=O,CC1=C/C(=C(\c2cc(C)c([O-])c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)[O-])C1=O,CC1=C/C(=C(\c2cc(C)c([O-])c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)O)C1=O,CC1=C/C(=C(\c2cc(C)c(O)c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)[O-])C1=O	mol31038	CC1=C/C(=C(\c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O
11.79	AttenGpKa training set	-3	-4	CC1=C/C(=C(\c2cc(C)c([O-])c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)[O-])C1=O,CC1=C/C(=C(\c2cc(C)c([O-])c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)[O-])C1=O,CC1=C/C(=C(\c2cc(C)c([O-])c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)O)C1=O,CC1=C/C(=C(\c2cc(C)c(O)c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)[O-])C1=O	CC1=C/C(=C(\c2cc(C)c([O-])c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)[O-])C1=O	mol31038	CC1=C/C(=C(\c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O
6.7	AttenGpKa training set	0	-1	CC1=C(Br)C(=O)C(C(C)C)=C/C1=C(\c1ccccc1)c1cc(C(C)C)c(O)c(Br)c1C	CC1=C(Br)C(=O)C(C(C)C)=C/C1=C(\c1ccccc1)c1cc(C(C)C)c([O-])c(Br)c1C,[CH2-]C1=C(Br)C(=O)C(C(C)C)=C/C1=C(\c1ccccc1)c1cc(C(C)C)c(O)c(Br)c1C	mol31040	CC1=C(Br)C(=O)C(C(C)C)=C/C1=C(\c1ccccc1)c1cc(C(C)C)c(O)c(Br)c1C
8.64	AttenGpKa training set	1	0	Oc1c(-c2ccccc2)cc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1-c1ccccc1	[O-]c1c(-c2ccccc2)cc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1-c1ccccc1	mol31041	Oc1c(-c2ccccc2)cc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1-c1ccccc1
4.39	AttenGpKa training set	0	-1	O=S1(=O)OC2(c3ccccc31)c1cc(Br)c(O)c(O)c1Oc1c2cc(Br)c(O)c1O	O=S1(=O)OC2(c3ccccc31)c1cc(Br)c(O)c([O-])c1Oc1c2cc(Br)c(O)c1O,O=S1(=O)OC2(c3ccccc31)c1cc(Br)c([O-])c(O)c1Oc1c2cc(Br)c(O)c1O	mol31042	O=S1(=O)OC2(c3ccccc31)c1cc(Br)c(O)c(O)c1Oc1c2cc(Br)c(O)c1O
9.06	AttenGpKa training set	-3	-4	O=S1(=O)OC2(c3ccccc31)c1cc(Br)c([O-])c([O-])c1Oc1c2cc(Br)c([O-])c1O,O=S1(=O)OC2(c3ccccc31)c1cc(Br)c([O-])c([O-])c1Oc1c2cc(Br)c(O)c1[O-]	O=S1(=O)OC2(c3ccccc31)c1cc(Br)c([O-])c([O-])c1Oc1c2cc(Br)c([O-])c1[O-]	mol31042	O=S1(=O)OC2(c3ccccc31)c1cc(Br)c(O)c(O)c1Oc1c2cc(Br)c(O)c1O
11.31	AttenGpKa training set	-3	-4	O=S1(=O)OC2(c3ccccc31)c1cc(Br)c([O-])c([O-])c1Oc1c2cc(Br)c([O-])c1O,O=S1(=O)OC2(c3ccccc31)c1cc(Br)c([O-])c([O-])c1Oc1c2cc(Br)c(O)c1[O-]	O=S1(=O)OC2(c3ccccc31)c1cc(Br)c([O-])c([O-])c1Oc1c2cc(Br)c([O-])c1[O-]	mol31042	O=S1(=O)OC2(c3ccccc31)c1cc(Br)c(O)c(O)c1Oc1c2cc(Br)c(O)c1O
7.66	AttenGpKa training set	-2	-3	CN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)cc1,CN(C)c1ccc(C(c2ccc([NH+](C)C)cc2)c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)cc1,CN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)cc1,CN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)cc1	CN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)cc1	mol31043	CN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)cc1
7.63	AttenGpKa training set	-1	-2	CCN(CC)c1ccc(C2(c3ccc([NH+](CC)CC)cc3)OS(=O)(=O)c3cc(S(=O)(=O)[O-])c([O-])cc32)cc1,CCN(CC)c1ccc(C2(c3ccc(N(CC)CC)cc3)OS(=O)(=O)c3cc(S(=O)(=O)[O-])c(O)cc32)cc1,CCN(CC)c1ccc(C2(c3ccc(N(CC)CC)cc3)OS(=O)(=O)c3cc(S(=O)(=O)O)c([O-])cc32)cc1	CCN(CC)c1ccc(C2(c3ccc(N(CC)CC)cc3)OS(=O)(=O)c3cc(S(=O)(=O)[O-])c([O-])cc32)cc1	mol31044	CCN(CC)c1ccc(C2(c3ccc(N(CC)CC)cc3)OS(=O)(=O)c3cc(S(=O)(=O)O)c(O)cc32)cc1
7.1	AttenGpKa training set	0	-1	Cc1c(C2(c3cc(Br)c(O)c(C)c3C)OS(=O)(=O)c3ccccc32)cc(Br)c(O)c1C	Cc1c(C2(c3cc(Br)c(O)c(C)c3C)OS(=O)(=O)c3ccccc32)cc(Br)c([O-])c1C	mol31045	Cc1c(C2(c3cc(Br)c(O)c(C)c3C)OS(=O)(=O)c3ccccc32)cc(Br)c(O)c1C
3.98	AttenGpKa training set	0	-1	O=S1(=O)OC(c2cc(Cl)c(O)c(Br)c2)(c2cc(Cl)c(O)c(Br)c2)c2ccccc21	O=S1(=O)OC(c2cc(Cl)c([O-])c(Br)c2)(c2cc(Cl)c(O)c(Br)c2)c2ccccc21	mol31046	O=S1(=O)OC(c2cc(Cl)c(O)c(Br)c2)(c2cc(Cl)c(O)c(Br)c2)c2ccccc21
6.4	AttenGpKa training set	-2	-3	CC(=O)c1cc2c([O-])c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])Cc1cc(C(C)=O)cc(c1O)C2,[CH2-]C(=O)c1cc2c([O-])c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1O)C2,[CH2-]C(=O)c1cc2c(O)c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C([CH2-])=O)cc(c1O)C2,CC(=O)c1cc2c([O-])c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])C2,[CH2-]C(=O)c1cc2c(O)c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])Cc1cc(C(C)=O)cc(c1O)C2,[CH2-]C(=O)c1cc2c(O)c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C([CH2-])=O)cc(c1O)Cc1cc(C(C)=O)cc(c1O)C2,[CH2-]C(=O)c1cc2c(O)c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])C2	[CH2-]C(=O)c1cc2c([O-])c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C([CH2-])=O)cc(c1O)C2,[CH2-]C(=O)c1cc2c(O)c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C([CH2-])=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])C2,[CH2-]C(=O)c1cc2c(O)c(c1)Cc1cc(C([CH2-])=O)cc(c1O)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])C2,[CH2-]C(=O)c1cc2c([O-])c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])Cc1cc(C(C)=O)cc(c1O)C2,[CH2-]C(=O)c1cc2c([O-])c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])C2,[CH2-]C(=O)c1cc2c(O)c(c1)Cc1cc(C([CH2-])=O)cc(c1O)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C([CH2-])=O)cc(c1O)C2,[CH2-]C(=O)c1cc2c(O)c(c1)Cc1cc(C(C)=O)cc(c1[O-])Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])C2,[CH2-]C(=O)c1cc2c(O)c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])Cc1cc(C(C)=O)cc(c1[O-])C2,CC(=O)c1cc2c([O-])c(c1)Cc1cc(C(C)=O)cc(c1[O-])Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])C2,[CH2-]C(=O)c1cc2c([O-])c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C([CH2-])=O)cc(c1O)Cc1cc(C(C)=O)cc(c1O)C2	mol31048	CC(=O)c1cc2c(O)c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1O)C2
9.2	AttenGpKa training set	-3	-4	[CH2-]C(=O)c1cc2c([O-])c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C([CH2-])=O)cc(c1O)C2,[CH2-]C(=O)c1cc2c(O)c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C([CH2-])=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])C2,[CH2-]C(=O)c1cc2c(O)c(c1)Cc1cc(C([CH2-])=O)cc(c1O)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])C2,[CH2-]C(=O)c1cc2c([O-])c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])Cc1cc(C(C)=O)cc(c1O)C2,[CH2-]C(=O)c1cc2c([O-])c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])C2,[CH2-]C(=O)c1cc2c(O)c(c1)Cc1cc(C([CH2-])=O)cc(c1O)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C([CH2-])=O)cc(c1O)C2,[CH2-]C(=O)c1cc2c(O)c(c1)Cc1cc(C(C)=O)cc(c1[O-])Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])C2,[CH2-]C(=O)c1cc2c(O)c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])Cc1cc(C(C)=O)cc(c1[O-])C2,CC(=O)c1cc2c([O-])c(c1)Cc1cc(C(C)=O)cc(c1[O-])Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])C2,[CH2-]C(=O)c1cc2c([O-])c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C([CH2-])=O)cc(c1O)Cc1cc(C(C)=O)cc(c1O)C2	CC(=O)c1cc2c([O-])c(c1)Cc1cc(C(C)=O)cc(c1[O-])Cc1cc(C(C)=O)cc(c1[O-])Cc1cc(C(C)=O)cc(c1[O-])C2,[CH2-]C(=O)c1cc2c(O)c(c1)Cc1cc(C([CH2-])=O)cc(c1O)Cc1cc(C([CH2-])=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])C2,[CH2-]C(=O)c1cc2c([O-])c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C([CH2-])=O)cc(c1[O-])C2,[CH2-]C(=O)c1cc2c([O-])c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C([CH2-])=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])C2,[CH2-]C(=O)c1cc2c(O)c(c1)Cc1cc(C([CH2-])=O)cc(c1O)Cc1cc(C([CH2-])=O)cc(c1O)Cc1cc(C([CH2-])=O)cc(c1O)C2,[CH2-]C(=O)c1cc2c([O-])c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C([CH2-])=O)cc(c1[O-])Cc1cc(C(C)=O)cc(c1O)C2,[CH2-]C(=O)c1cc2c([O-])c(c1)Cc1cc(C([CH2-])=O)cc(c1O)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])C2,[CH2-]C(=O)c1cc2c([O-])c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C([CH2-])=O)cc(c1O)Cc1cc(C([CH2-])=O)cc(c1O)C2,[CH2-]C(=O)c1cc2c(O)c(c1)Cc1cc(C([CH2-])=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])Cc1cc(C(C)=O)cc(c1[O-])C2,[CH2-]C(=O)c1cc2c([O-])c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])Cc1cc(C([CH2-])=O)cc(c1O)C2,[CH2-]C(=O)c1cc2c(O)c(c1)Cc1cc(C(C)=O)cc(c1[O-])Cc1cc(C([CH2-])=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])C2,[CH2-]C(=O)c1cc2c([O-])c(c1)Cc1cc(C(C)=O)cc(c1[O-])Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])C2,[CH2-]C(=O)c1cc2c(O)c(c1)Cc1cc(C(C)=O)cc(c1[O-])Cc1cc(C(C)=O)cc(c1[O-])Cc1cc(C(C)=O)cc(c1[O-])C2,[CH2-]C(=O)c1cc2c([O-])c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])Cc1cc(C(C)=O)cc(c1[O-])C2,[CH2-]C(=O)c1cc2c([O-])c(c1)Cc1cc(C([CH2-])=O)cc(c1O)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C([CH2-])=O)cc(c1O)C2	mol31048	CC(=O)c1cc2c(O)c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1O)C2
12.0	AttenGpKa training set	-3	-4	[CH2-]C(=O)c1cc2c([O-])c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C([CH2-])=O)cc(c1O)C2,[CH2-]C(=O)c1cc2c(O)c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C([CH2-])=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])C2,[CH2-]C(=O)c1cc2c(O)c(c1)Cc1cc(C([CH2-])=O)cc(c1O)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])C2,[CH2-]C(=O)c1cc2c([O-])c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])Cc1cc(C(C)=O)cc(c1O)C2,[CH2-]C(=O)c1cc2c([O-])c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])C2,[CH2-]C(=O)c1cc2c(O)c(c1)Cc1cc(C([CH2-])=O)cc(c1O)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C([CH2-])=O)cc(c1O)C2,[CH2-]C(=O)c1cc2c(O)c(c1)Cc1cc(C(C)=O)cc(c1[O-])Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])C2,[CH2-]C(=O)c1cc2c(O)c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])Cc1cc(C(C)=O)cc(c1[O-])C2,CC(=O)c1cc2c([O-])c(c1)Cc1cc(C(C)=O)cc(c1[O-])Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])C2,[CH2-]C(=O)c1cc2c([O-])c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C([CH2-])=O)cc(c1O)Cc1cc(C(C)=O)cc(c1O)C2	CC(=O)c1cc2c([O-])c(c1)Cc1cc(C(C)=O)cc(c1[O-])Cc1cc(C(C)=O)cc(c1[O-])Cc1cc(C(C)=O)cc(c1[O-])C2,[CH2-]C(=O)c1cc2c(O)c(c1)Cc1cc(C([CH2-])=O)cc(c1O)Cc1cc(C([CH2-])=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])C2,[CH2-]C(=O)c1cc2c([O-])c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C([CH2-])=O)cc(c1[O-])C2,[CH2-]C(=O)c1cc2c([O-])c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C([CH2-])=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])C2,[CH2-]C(=O)c1cc2c(O)c(c1)Cc1cc(C([CH2-])=O)cc(c1O)Cc1cc(C([CH2-])=O)cc(c1O)Cc1cc(C([CH2-])=O)cc(c1O)C2,[CH2-]C(=O)c1cc2c([O-])c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C([CH2-])=O)cc(c1[O-])Cc1cc(C(C)=O)cc(c1O)C2,[CH2-]C(=O)c1cc2c([O-])c(c1)Cc1cc(C([CH2-])=O)cc(c1O)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])C2,[CH2-]C(=O)c1cc2c([O-])c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C([CH2-])=O)cc(c1O)Cc1cc(C([CH2-])=O)cc(c1O)C2,[CH2-]C(=O)c1cc2c(O)c(c1)Cc1cc(C([CH2-])=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])Cc1cc(C(C)=O)cc(c1[O-])C2,[CH2-]C(=O)c1cc2c([O-])c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])Cc1cc(C([CH2-])=O)cc(c1O)C2,[CH2-]C(=O)c1cc2c(O)c(c1)Cc1cc(C(C)=O)cc(c1[O-])Cc1cc(C([CH2-])=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])C2,[CH2-]C(=O)c1cc2c([O-])c(c1)Cc1cc(C(C)=O)cc(c1[O-])Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])C2,[CH2-]C(=O)c1cc2c(O)c(c1)Cc1cc(C(C)=O)cc(c1[O-])Cc1cc(C(C)=O)cc(c1[O-])Cc1cc(C(C)=O)cc(c1[O-])C2,[CH2-]C(=O)c1cc2c([O-])c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])Cc1cc(C(C)=O)cc(c1[O-])C2,[CH2-]C(=O)c1cc2c([O-])c(c1)Cc1cc(C([CH2-])=O)cc(c1O)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C([CH2-])=O)cc(c1O)C2	mol31048	CC(=O)c1cc2c(O)c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1O)C2
0.0	AttenGpKa training set	0	-1	O=[N+]([O-])c1cc2c(O)c(c1)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1O)C2	O=[N+]([O-])c1cc2c([O-])c(c1)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1O)C2	mol31049	O=[N+]([O-])c1cc2c(O)c(c1)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1O)C2
13.0	AttenGpKa training set	-2	-3	O=[N+]([O-])c1cc2c([O-])c(c1)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1[O-])C2,O=[N+]([O-])c1cc2c([O-])c(c1)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1[O-])Cc1cc([N+](=O)[O-])cc(c1O)C2	O=[N+]([O-])c1cc2c([O-])c(c1)Cc1cc([N+](=O)[O-])cc(c1[O-])Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1[O-])C2	mol31049	O=[N+]([O-])c1cc2c(O)c(c1)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1O)C2
14.0	AttenGpKa training set	-2	-3	O=[N+]([O-])c1cc2c([O-])c(c1)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1[O-])C2,O=[N+]([O-])c1cc2c([O-])c(c1)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1[O-])Cc1cc([N+](=O)[O-])cc(c1O)C2	O=[N+]([O-])c1cc2c([O-])c(c1)Cc1cc([N+](=O)[O-])cc(c1[O-])Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1[O-])C2	mol31049	O=[N+]([O-])c1cc2c(O)c(c1)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1O)C2
10.3	AttenGpKa training set	-2	-3	O=[N+]([O-])c1cc2c([O-])c(c1)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1[O-])C2,O=[N+]([O-])c1cc2c([O-])c(c1)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1[O-])Cc1cc([N+](=O)[O-])cc(c1O)C2	O=[N+]([O-])c1cc2c([O-])c(c1)Cc1cc([N+](=O)[O-])cc(c1[O-])Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1[O-])C2	mol31049	O=[N+]([O-])c1cc2c(O)c(c1)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1O)C2
6.6	AttenGpKa training set	0	-1	O=S1(=O)OC(c2ccc(O)c(I)c2)(c2ccc(O)c(I)c2)c2ccccc21	O=S1(=O)OC(c2ccc([O-])c(I)c2)(c2ccc(O)c(I)c2)c2ccccc21	mol31050	O=S1(=O)OC(c2ccc(O)c(I)c2)(c2ccc(O)c(I)c2)c2ccccc21
3.5	AttenGpKa training set	0	-1	O=C1O[C@]2(c3ccccc31)c1cc(Br)c(O)c(Br)c1O[C@@H]1C(Br)=C(O)C(Br)=C[C@@H]12	O=C1O[C@]2(c3ccccc31)c1cc(Br)c([O-])c(Br)c1O[C@@H]1C(Br)=C(O)C(Br)=C[C@@H]12	mol31052	O=C1OC2(c3ccccc31)c1cc(Br)c(O)c(Br)c1OC1C(Br)=C(O)C(Br)=CC12
2.73	AttenGpKa training set	0	-1	O=C1O[C@]2(c3ccccc31)c1cc(Br)c(O)c(Br)c1O[C@@H]1C(Br)=C(O)C(Br)=C[C@@H]12	O=C1O[C@]2(c3ccccc31)c1cc(Br)c([O-])c(Br)c1O[C@@H]1C(Br)=C(O)C(Br)=C[C@@H]12	mol31052	O=C1OC2(c3ccccc31)c1cc(Br)c(O)c(Br)c1OC1C(Br)=C(O)C(Br)=CC12
1.9	AttenGpKa training set	0	-1	CCOC(=O)c1ccccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c(O)c(Br)cc12	CCOC(=O)c1ccccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c([O-])c(Br)cc12	mol31053	CCOC(=O)c1ccccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c(O)c(Br)cc12
4.67	AttenGpKa training set	0	-1	CC1=C(Br)[C@@H](O)C(Br)=C[C@H]1[C@@]1(c2cc(Br)c(O)c(Br)c2C)OS(=O)(=O)c2ccccc21	CC1=C(Br)[C@@H](O)C(Br)=C[C@H]1[C@@]1(c2cc(Br)c([O-])c(Br)c2C)OS(=O)(=O)c2ccccc21,CC1=C(Br)[C@@H]([O-])C(Br)=C[C@H]1[C@@]1(c2cc(Br)c(O)c(Br)c2C)OS(=O)(=O)c2ccccc21	mol31055	CC1=C(Br)C(O)C(Br)=CC1C1(c2cc(Br)c(O)c(Br)c2C)OS(=O)(=O)c2ccccc21
-0.85	AttenGpKa training set	0	-1	CC1=C(Br)C(=O)C(Br)=C/C1=C(\c1ccccc1S(=O)(=O)O)c1cc(Br)c(O)c(Br)c1C	CC1=C(Br)C(=O)C(Br)=C/C1=C(\c1ccccc1S(=O)(=O)[O-])c1cc(Br)c(O)c(Br)c1C,CC1=C(Br)C(=O)C(Br)=C/C1=C(\c1ccccc1S(=O)(=O)O)c1cc(Br)c([O-])c(Br)c1C,[CH2-]C1=C(Br)C(=O)C(Br)=C/C1=C(\c1ccccc1S(=O)(=O)O)c1cc(Br)c(O)c(Br)c1C	mol31056	CC1=C(Br)C(=O)C(Br)=C/C1=C(\c1ccccc1S(=O)(=O)O)c1cc(Br)c(O)c(Br)c1C
4.62	AttenGpKa training set	0	-1	Cc1cc([C@]2(c3cc(Br)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)c(Br)c(O)c1Br	Cc1cc([C@]2(c3cc(Br)c([O-])c(Br)c3C)OS(=O)(=O)c3ccccc32)c(Br)c(O)c1Br,Cc1cc([C@]2(c3cc(Br)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)c(Br)c([O-])c1Br	mol31057	Cc1cc(C2(c3cc(Br)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)c(Br)c(O)c1Br
4.75	AttenGpKa training set	0	-1	O=C1OC2(c3ccccc31)c1cc(I)c(O)c(I)c1Oc1c2cc(I)c(O)c1I	O=C1OC2(c3ccccc31)c1cc(I)c([O-])c(I)c1Oc1c2cc(I)c(O)c1I	mol31059	O=C1OC2(c3ccccc31)c1cc(I)c(O)c(I)c1Oc1c2cc(I)c(O)c1I
3.82	AttenGpKa training set	0	-1	O=C1OC2(c3ccccc31)c1cc(I)c(O)c(I)c1Oc1c2cc(I)c(O)c1I	O=C1OC2(c3ccccc31)c1cc(I)c([O-])c(I)c1Oc1c2cc(I)c(O)c1I	mol31059	O=C1OC2(c3ccccc31)c1cc(I)c(O)c(I)c1Oc1c2cc(I)c(O)c1I
15.57666667	AttenGpKa training set	0	-1	CO	C[O-]	mol690	CO
15.95	AttenGpKa training set	0	-1	CCO	CC[O-]	mol8728	CCO
13.095	AttenGpKa training set	0	-1	OCO	[O-]CO	mol14352	OCO
9.68	AttenGpKa training set	0	-1	OCO	[O-]CO	mol14352	OCO
13.55	AttenGpKa training set	0	-1	C#CCO	C#CC[O-]	mol8984	C#CCO
11.3	AttenGpKa training set	0	-1	N#CCO	N#C[CH-]O,N#CC[O-]	mol31061	N#CCO
15.52	AttenGpKa training set	0	-1	C=CCO	C=CC[O-]	mol1950	C=CCO
17.1	AttenGpKa training set	0	-1	CC(C)O	CC(C)[O-]	mol5684	CC(C)O
16.1	AttenGpKa training set	0	-1	CCCO	CCC[O-]	mol8989	CCCO
9.98	AttenGpKa training set	1	0	C[NH2+]CO	CNCO	mol31066	CNCO
14.01	AttenGpKa training set	0	-1	COCO	COC[O-]	mol31067	COCO
14.77	AttenGpKa training set	0	-1	OCCO	[O-]CCO	mol8933	OCCO
14.06	AttenGpKa training set	0	-1	OCCF	[O-]CCF	mol1942	OCCF
17.4925	AttenGpKa training set	0	-1	CC(C)(C)O	CC(C)(C)[O-]	mol5636	CC(C)(C)O
17.6	AttenGpKa training set	0	-1	CC[C@H](C)O	CC[C@H](C)[O-]	mol8680	CCC(C)O
16.1	AttenGpKa training set	0	-1	CCCCO	CCCC[O-]	mol8679	CCCCO
14.9	AttenGpKa training set	0	-1	C[C@H](O)CO	C[C@H]([O-])CO,C[C@H](O)C[O-]	mol8990	CC(O)CO
13.04	AttenGpKa training set	0	-1	CCOCO	CCOC[O-]	mol31071	CCOCO
14.8	AttenGpKa training set	0	-1	COCCO	COCC[O-]	mol1999	COCCO
15.1	AttenGpKa training set	0	-1	OCCCO	[O-]CCCO	mol8991	OCCCO
6.18	AttenGpKa training set	0	-1	CCSO	""	mol31073	CCSO
11.15	AttenGpKa training set	0	-1	COC(O)O	COC([O-])O	mol31075	COC(O)O
14.31	AttenGpKa training set	0	-1	OCCCl	[O-]CCCl	mol445	OCCCl
2.6	AttenGpKa training set	0	-1	O=c1c(O)c1O	O=c1c([O-])c1O	mol31077	O=c1c(O)c1O
12.9	AttenGpKa training set	-1	-2	O=C/C([O-])=C/O,O=C/C(O)=C/[O-]	O=C/C([O-])=C/[O-]	mol15859	O=C/C(O)=C/O
5.055	AttenGpKa training set	0	-1	O=C/C(O)=C/O	O=C/C([O-])=C/O,O=C/C(O)=C/[O-]	mol15859	O=C/C(O)=C/O
7.1	AttenGpKa training set	0	-1	C=C(O)OCC	""	mol31080	C=C(O)OCC
15.5	AttenGpKa training set	0	-1	CC(C)(C)CO	CC(C)(C)C[O-]	mol2003	CC(C)(C)CO
16.1	AttenGpKa training set	0	-1	CCCCCO	CCCCC[O-]	mol31083	CCCCCO
11.48	AttenGpKa training set	0	-1	OC1OCCO1	[O-]C1OCCO1	mol31084	OC1OCCO1
15.1	AttenGpKa training set	-1	-2	[O-]CCCCO	[O-]CCCC[O-]	mol9138	OCCCCO
13.77	AttenGpKa training set	0	-1	CC(C)C(O)O	CC(C)C([O-])O	mol31085	CC(C)C(O)O
9.33	AttenGpKa training set	1	0	C[N+](C)(C)CO	C[N+](C)(C)C[O-]	mol31087	C[N+](C)(C)CO
8.87	AttenGpKa training set	1	0	C[NH+](C)C(O)O	C[NH+](C)C([O-])O,CN(C)C(O)O	mol31088	CN(C)C(O)O
12.73	AttenGpKa training set	0	-1	C[NH+](C)C([O-])O,CN(C)C(O)O	CN(C)C([O-])O,C[NH+](C)C([O-])[O-]	mol31088	CN(C)C(O)O
14.4	AttenGpKa training set	0	-1	OCC(O)CO	[O-]CC(O)CO,[O-]C(CO)CO	mol8993	OCC(O)CO
11.79	AttenGpKa training set	0	-1	COC(O)OC	COC([O-])OC	mol31089	COC(O)OC
12.74	AttenGpKa training set	0	-1	OCCC(F)F	[O-]CCC(F)F	mol2266	OCCC(F)F
4.36	AttenGpKa training set	0	-1	O=C1C=C(O)CC1	O=C1C=C([O-])CC1	mol21250	O=C1C=C(O)CC1
5.75	AttenGpKa training set	0	-1	O=C/C=C/C=C/O	O=C/C=C/C=C/[O-]	mol31091	O=C/C=C/C=C/O
9.14	AttenGpKa training set	0	-1	O=C1CCC=C1O	O=C1CCC=C1[O-],O=C1C[CH-]C=C1O,O=C1[CH-]CC=C1O	mol9305	O=C1CCC=C1O
11.22	AttenGpKa training set	0	-1	OC1=NCC=CN1	[O-]C1=NCC=CN1,OC1=NCC=C[N-]1	mol31092	OC1=NCC=CN1
12.37	AttenGpKa training set	0	-1	OCC(F)(F)F	[O-]CC(F)(F)F	mol433	OCC(F)(F)F
3.76	AttenGpKa training set	0	-1	O=C1C=C(O)CO1	O=C1C=C([O-])CO1	mol31094	O=C1C=C(O)CO1
11.18	AttenGpKa training set	0	-1	OC1=NCCCN1	OC1=NCCC[N-]1,[O-]C1=NCCCN1	mol31095	OC1=NCCCN1
9.46	AttenGpKa training set	0	-1	C/C(O)=C/C(N)=O	C/C(O)=C/C([NH-])=O,C/C([O-])=C/C(N)=O	mol31096	C/C(O)=C/C(N)=O
12.12	AttenGpKa training set	0	-1	CC1(O)OCCO1	CC1([O-])OCCO1	mol31097	CC1(O)OCCO1
13.9	AttenGpKa training set	1	0	C[N+](C)(C)CCO	C[N+](C)(C)CC[O-]	mol31098	C[N+](C)(C)CCO
6.55	AttenGpKa training set	0	-1	CCSC(O)O	CCSC([O-])O	mol15854	CCSC(O)O
7.62	AttenGpKa training set	0	-1	CCSC(O)O	CCSC([O-])O	mol15854	CCSC(O)O
11.48	AttenGpKa training set	-1	-2	CCSC([O-])O	CCSC([O-])[O-]	mol15854	CCSC(O)O
15.4	AttenGpKa training set	0	-1	OCc1ccccc1	[O-]Cc1ccccc1	mol476	OCc1ccccc1
1.3	AttenGpKa training set	0	-1	OC(O)=C1C=CC=C1	[O-]C(O)=C1C=CC=C1	mol31101	OC(O)=C1C=CC=C1
8.7	AttenGpKa training set	-1	-2	[O-]C(O)=C1C=CC=C1	[O-]C([O-])=C1C=CC=C1	mol31101	OC(O)=C1C=CC=C1
0.24	AttenGpKa training set	0	-1	Cc1c(O)c(=O)c1=O	Cc1c([O-])c(=O)c1=O	mol9300	Cc1c(O)c(=O)c1=O
11.0	AttenGpKa training set	0	-1	OCC(F)(F)CO	[O-]CC(F)(F)CO	mol31102	OCC(F)(F)CO
4.59	AttenGpKa training set	0	-1	CC1=C(O)CCC1=O	CC1=C([O-])CCC1=O	mol21251	CC1=C(O)CCC1=O
10.3	AttenGpKa training set	0	-1	O=C1CCCC=C1O	O=C1CC[CH-]C=C1O,O=C1CCCC=C1[O-],O=C1[CH-]CCC=C1O	mol31103	O=C1CCCC=C1O
5.255	AttenGpKa training set	0	-1	O=C1C=C(O)CCC1	O=C1C=C([O-])CCC1	mol8694	O=C1C=C(O)CCC1
5.44	AttenGpKa training set	0	-1	O=C1CCC/C1=C\O	O=C1CCC/C1=C\[O-],O=C1[CH-]CC/C1=C\O	mol31104	O=C1CCC/C1=C\O
9.6	AttenGpKa training set	0	-1	CC1=C(O)C(=O)CC1	CC1=C(O)C(=O)C[CH-]1,CC1=C(O)C(=O)[CH-]C1,CC1=C([O-])C(=O)CC1,[CH2-]C1=C(O)C(=O)CC1	mol8698	CC1=C(O)C(=O)CC1
2.8	AttenGpKa training set	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
12.89	AttenGpKa training set	0	-1	OCC(Cl)Cl	[O-]CC(Cl)Cl	mol435	OCC(Cl)Cl
0.775	AttenGpKa training set	0	-1	O=c1c(O)c(O)c1=O	O=c1c([O-])c(O)c1=O	mol9118	O=c1c(O)c(O)c1=O
3.335	AttenGpKa training set	-1	-2	O=c1c([O-])c(O)c1=O	O=c1c([O-])c([O-])c1=O	mol9118	O=c1c(O)c(O)c1=O
11.8	AttenGpKa training set	0	-1	C[C@@H](O)C(F)(F)F	C[C@@H]([O-])C(F)(F)F	mol31105	CC(O)C(F)(F)F
12.9	AttenGpKa training set	-1	-2	O=C1CCC(O)=C1[O-],O=C1CCC([O-])=C1O	O=C1CCC([O-])=C1[O-]	mol12346	O=C1CCC(O)=C1O
4.8	AttenGpKa training set	0	-1	O=C1CCC(O)=C1O	O=C1CCC(O)=C1[O-],O=C1CCC([O-])=C1O	mol12346	O=C1CCC(O)=C1O
7.77	AttenGpKa training set	0	-1	CC1=C(O)C(=O)OC1	CC1=C([O-])C(=O)OC1	mol9310	CC1=C(O)C(=O)OC1
9.5	AttenGpKa training set	0	-1	CC(=O)/C(C)=C(/C)O	CC(=O)/C(C)=C(/C)[O-],[CH2-]/C(O)=C(\C)C(C)=O,[CH2-]C(=O)/C(C)=C(/C)O	mol31107	CC(=O)/C(C)=C(/C)O
11.9	AttenGpKa training set	-1	-2	O=C1NCC([O-])=C1O,O=C1[N-]CC(O)=C1O,O=C1NCC(O)=C1[O-]	O=C1[N-]CC(O)=C1[O-],O=C1[N-]CC([O-])=C1O,O=C1NCC([O-])=C1[O-]	mol31109	O=C1NCC(O)=C1O
6.2	AttenGpKa training set	0	-1	O=C1NCC(O)=C1O	O=C1NCC([O-])=C1O,O=C1[N-]CC(O)=C1O,O=C1NCC(O)=C1[O-]	mol31109	O=C1NCC(O)=C1O
10.12	AttenGpKa training set	0	-1	OC(O)C(F)(F)F	[O-]C(O)C(F)(F)F	mol31111	OC(O)C(F)(F)F
11.5	AttenGpKa training set	-1	-2	O=C1OCC([O-])=C1O,O=C1OCC(O)=C1[O-]	O=C1OCC([O-])=C1[O-]	mol12333	O=C1OCC(O)=C1O
4.4	AttenGpKa training set	0	-1	O=C1OCC(O)=C1O	O=C1OCC([O-])=C1O,O=C1OCC(O)=C1[O-]	mol12333	O=C1OCC(O)=C1O
9.48	AttenGpKa training set	0	-1	COC(=O)/C=C(/C)O	COC(=O)/C=C(/C)[O-]	mol31112	COC(=O)/C=C(/C)O
11.48	AttenGpKa training set	0	-1	CCOC(O)OCC	CCOC([O-])OCC	mol31117	CCOC(O)OCC
6.81	AttenGpKa training set	0	-1	O=c1cccccc1O	O=c1cccccc1[O-]	mol8774	O=c1cccccc1O
5.64	AttenGpKa training set	0	-1	O=c1cccc(O)cc1	O=c1cccc([O-])cc1	mol13550	O=c1cccc(O)cc1
12.13	AttenGpKa training set	-1	-2	CCSC(C)([O-])O	CCSC(C)([O-])[O-]	mol15947	CCSC(C)(O)O
7.19	AttenGpKa training set	0	-1	CCSC(C)(O)O	CCSC(C)([O-])O	mol15947	CCSC(C)(O)O
8.4	AttenGpKa training set	0	-1	Cc1occc(=O)c1O	Cc1occc(=O)c1[O-]	mol9541	Cc1occc(=O)c1O
11.23	AttenGpKa training set	0	-1	CC1=C(O)C(=O)CCC1	CC1=C(O)C(=O)[CH-]CC1,CC1=C(O)C(=O)CC[CH-]1,[CH2-]C1=C(O)C(=O)CCC1,CC1=C([O-])C(=O)CCC1	mol31122	CC1=C(O)C(=O)CCC1
4.7	AttenGpKa training set	0	-1	CCC1=C(O)CCC1=O	CCC1=C(O)C[CH-]C1=O,CCC1=C(O)[CH-]CC1=O,CCC1=C([O-])CCC1=O	mol31123	CCC1=C(O)CCC1=O
7.0	AttenGpKa training set	0	-1	C/C(O)=C1\CCCC1=O	[CH2-]/C(O)=C1\CCCC1=O,C/C(O)=C1\CC[CH-]C1=O,C/C([O-])=C1\CCCC1=O	mol31124	C/C(O)=C1\CCCC1=O
6.03	AttenGpKa training set	0	-1	O=C1CCCC/C1=C/O	O=C1CCCC/C1=C/[O-],O=C1[CH-]CCC/C1=C/O	mol31125	O=C1CCCC/C1=C/O
11.6	AttenGpKa training set	0	-1	CC(C)(O)C(F)(F)F	CC(C)([O-])C(F)(F)F	mol428	CC(C)(O)C(F)(F)F
8.8	AttenGpKa training set	0	-1	COC1=C(O)C(=O)NC1	COC1=C(O)C(=O)[N-]C1,COC1=C([O-])C(=O)NC1	mol31127	COC1=C(O)C(=O)NC1
10.45	AttenGpKa training set	0	-1	CC(O)(O)C(F)(F)F	CC([O-])(O)C(F)(F)F	mol31128	CC(O)(O)C(F)(F)F
8.0	AttenGpKa training set	0	-1	COC1=C(O)C(=O)OC1	COC1=C([O-])C(=O)OC1	mol31129	COC1=C(O)C(=O)OC1
9.433333333	AttenGpKa training set	0	-1	CCOC(=O)/C=C(/C)O	CCOC(=O)/C=C(/C)[O-]	mol13484	CCOC(=O)/C=C(/C)O
11.7	AttenGpKa training set	-1	-2	O=C1SCC(O)=C1[O-],O=C1SCC([O-])=C1O	O=C1SCC([O-])=C1[O-]	mol31130	O=C1SCC(O)=C1O
4.4	AttenGpKa training set	0	-1	O=C1SCC(O)=C1O	O=C1SCC(O)=C1[O-],O=C1SCC([O-])=C1O	mol31130	O=C1SCC(O)=C1O
12.74	AttenGpKa training set	0	-1	OCC(F)(F)C(F)F	[O-]CC(F)(F)C(F)F	mol9017	OCC(F)(F)C(F)F
7.8	AttenGpKa training set	0	-1	CCSC(O)=C(C)C	""	mol31132	CCSC(O)=C(C)C
13.3	AttenGpKa training set	0	-1	CCCCC[C@H](O)OC	CCCCC[C@H]([O-])OC	mol31133	CCCCCC(O)OC
7.92	AttenGpKa training set	0	-1	Cc1ccccc(=O)c1O	Cc1ccccc(=O)c1[O-]	mol10397	Cc1ccccc(=O)c1O
7.26	AttenGpKa training set	0	-1	Cc1cccc(=O)c(O)c1	Cc1cccc(=O)c([O-])c1	mol10398	Cc1cccc(=O)c(O)c1
7.32	AttenGpKa training set	0	-1	Cc1ccc(O)c(=O)cc1	Cc1ccc([O-])c(=O)cc1	mol10399	Cc1ccc(O)c(=O)cc1
14.1	AttenGpKa training set	0	-1	OCC(CO)(CO)CO	[O-]CC(CO)(CO)CO	mol708	OCC(CO)(CO)CO
15.5	AttenGpKa training set	0	-1	CC(C)(O)c1ccccc1	CC(C)([O-])c1ccccc1	mol31139	CC(C)(O)c1ccccc1
10.1	AttenGpKa training set	-1	-2	O=c1ccc(O)ccc1[O-],O=c1ccc([O-])ccc1O	O=c1ccc([O-])ccc1[O-]	mol9956	O=c1ccc(O)ccc1O
6.47	AttenGpKa training set	0	-1	O=c1ccc(O)ccc1O	O=c1ccc(O)ccc1[O-],O=c1ccc([O-])ccc1O	mol9956	O=c1ccc(O)ccc1O
9.52	AttenGpKa training set	-1	-2	O=c1cccc([O-])cc1O,O=c1cccc(O)cc1[O-]	O=c1cccc([O-])cc1[O-]	mol9955	O=c1cccc(O)cc1O
5.76	AttenGpKa training set	0	-1	O=c1cccc(O)cc1O	O=c1cccc([O-])cc1O,O=c1cccc(O)cc1[O-]	mol9955	O=c1cccc(O)cc1O
11.52	AttenGpKa training set	-1	-2	O=c1ccccc([O-])c1O,O=c1ccccc(O)c1[O-]	O=c1ccccc([O-])c1[O-]	mol9954	O=c1ccccc(O)c1O
6.72	AttenGpKa training set	0	-1	O=c1ccccc(O)c1O	O=c1ccccc([O-])c1O,O=c1ccccc(O)c1[O-]	mol9954	O=c1ccccc(O)c1O
9.2	AttenGpKa training set	0	-1	CC(=O)/C=C(C)/C=C(/C)O	[CH2-]C(=O)/C=C(C)/C=C(/C)O,[CH2-]C(/C=C(/C)O)=C\C(C)=O,CC(=O)/C=C(C)/C=C(/C)[O-]	mol31141	CC(=O)/C=C(C)/C=C(/C)O
5.1	AttenGpKa training set	0	-1	CC(C)C1=C(O)CCC1=O	CC(C)C1=C([O-])CCC1=O,CC(C)C1=C(O)[CH-]CC1=O,CC(C)C1=C(O)C[CH-]C1=O	mol31142	CC(C)C1=C(O)CCC1=O
5.253	AttenGpKa training set	0	-1	CC1(C)CC(=O)C=C(O)C1	CC1(C)[CH-]C(=O)C=C(O)C1,CC1(C)CC(=O)C=C([O-])C1,CC1(C)[CH-]C(O)=CC(=O)C1	mol31144	CC1(C)CC(=O)C=C(O)C1
0.6	AttenGpKa training set	0	-1	O=c1c(O)c(O)c(=O)c1=O	O=c1c([O-])c(O)c(=O)c1=O	mol9299	O=c1c(O)c(O)c(=O)c1=O
1.906666667	AttenGpKa training set	0	-1	O=c1c(O)c(O)c(=O)c1=O	O=c1c([O-])c(O)c(=O)c1=O	mol9299	O=c1c(O)c(O)c(=O)c1=O
13.5	AttenGpKa training set	-1	-2	[CH2-]C(=O)/C=C(O)/C=C(/C)O,CC(=O)/C=C(O)/C=C(/C)[O-],CC(=O)/C=C([O-])/C=C(/C)O	[CH2-]C(=O)/C=C(O)/C=C(/C)[O-],[CH2-]C(=O)/C=C([O-])/C=C(/C)O,CC(=O)/C=C([O-])/C=C(/C)[O-]	mol31146	CC(=O)/C=C(O)/C=C(/C)O
5.81	AttenGpKa training set	0	-1	CC(=O)C(C(C)=O)=C(C)O	[CH2-]C(=O)C(C(C)=O)=C(C)O,[CH2-]C(O)=C(C(C)=O)C(C)=O,CC(=O)C(C(C)=O)=C(C)[O-]	mol31147	CC(=O)C(C(C)=O)=C(C)O
7.42	AttenGpKa training set	0	-1	CC(=O)CC(=O)/C=C(/C)O	[CH2-]C(=O)CC(=O)/C=C(/C)O,CC(=O)CC(=O)/C=C(/C)[O-],[CH2-]/C(O)=C/C(=O)CC(C)=O,CC(=O)[CH-]C(=O)/C=C(/C)O	mol31148	CC(=O)CC(=O)/C=C(/C)O
8.3	AttenGpKa training set	0	-1	COC1=C(O)C(=O)SC1	COC1=C([O-])C(=O)SC1	mol31150	COC1=C(O)C(=O)SC1
8.36	AttenGpKa training set	0	-1	COC(O)(O)C(F)(F)F	COC([O-])(O)C(F)(F)F	mol31151	COC(O)(O)C(F)(F)F
2.01	AttenGpKa training set	0	-1	O=c1c(O)c1-c1ccccc1	O=c1c([O-])c1-c1ccccc1	mol13977	O=c1c(O)c1-c1ccccc1
13.6	AttenGpKa training set	-1	-2	CC(=O)N[C@H](CO)C([NH-])=O,CC(=O)N[C@H](C[O-])C(N)=O,CC(=O)[N-][C@H](CO)C(N)=O	CC(=O)[N-][C@H](CO)C([NH-])=O,CC(=O)[N-][C@H](C[O-])C(N)=O,CC(=O)N[C@H](C[O-])C([NH-])=O	mol31152	CC(=O)NC(CO)C(N)=O
11.2	AttenGpKa training set	0	-1	C=C(O)/C=C/c1ccccc1	""	mol31153	C=C(O)/C=C/c1ccccc1
11.37	AttenGpKa training set	0	-1	CC1(C)OC(O)OC1(C)C	CC1(C)OC([O-])OC1(C)C	mol31154	CC1(C)OC(O)OC1(C)C
12.24	AttenGpKa training set	0	-1	OCC(Cl)(Cl)Cl	[O-]CC(Cl)(Cl)Cl	mol2262	OCC(Cl)(Cl)Cl
8.79	AttenGpKa training set	0	-1	OC(O)(C(F)F)C(F)F	[O-]C(O)(C(F)F)C(F)F	mol31155	OC(O)(C(F)F)C(F)F
11.77	AttenGpKa training set	-1	-2	[O-]C(O)C#Cc1ccccc1	[O-]C([O-])C#Cc1ccccc1	mol31156	OC(O)C#Cc1ccccc1
3.73	AttenGpKa training set	0	-1	O=C(O)c1cccccc1=O	O=C([O-])c1cccccc1=O	mol10390	O=C(O)c1cccccc1=O
12.2	AttenGpKa training set	-1	-2	O=C[C@H](O)[C@@H](O)[C@H]([O-])CO,O=C[C@H](O)[C@@H](O)[C@H](O)C[O-],O=C[C@H](O)[C@@H]([O-])[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](O)CO,O=C[C@H]([O-])[C@@H](O)[C@H](O)CO	O=C[C@H](O)[C@@H]([O-])[C@H]([O-])CO,O=C[C@H](O)[C@@H](O)[C@H]([O-])C[O-],O=C[C@H]([O-])[C@@H](O)[C@H]([O-])CO,O=C[C-](O)[C@@H]([O-])[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H]([O-])CO,O=C[C-]([O-])[C@@H](O)[C@H](O)CO,O=C[C@H]([O-])[C@@H]([O-])[C@H](O)CO,O=C[C@H](O)[C@@H]([O-])[C@H](O)C[O-],O=C[C@H]([O-])[C@@H](O)[C@H](O)C[O-],O=C[C-](O)[C@@H](O)[C@H](O)C[O-]	mol31161	O=CC(O)C(O)C(O)CO
11.8	AttenGpKa training set	0	-1	O=C[C@H](O)[C@H](O)[C@H](O)CO	O=C[C-](O)[C@H](O)[C@H](O)CO,O=C[C@H]([O-])[C@H](O)[C@H](O)CO,O=C[C@H](O)[C@H](O)[C@H]([O-])CO,O=C[C@H](O)[C@H](O)[C@H](O)C[O-],O=C[C@H](O)[C@H]([O-])[C@H](O)CO	mol9338	O=C[C@H](O)[C@H](O)[C@H](O)CO
7.24	AttenGpKa training set	0	-1	COc1cccc(=O)c(O)c1	COc1cccc(=O)c([O-])c1	mol10411	COc1cccc(=O)c(O)c1
8.0	AttenGpKa training set	0	-1	COc1ccccc(=O)c1O	COc1ccccc(=O)c1[O-]	mol10410	COc1ccccc(=O)c1O
7.75	AttenGpKa training set	0	-1	COc1ccc(O)c(=O)cc1	COc1ccc([O-])c(=O)cc1	mol10412	COc1ccc(O)c(=O)cc1
6.62	AttenGpKa training set	-1	-2	[O-]C(O)=C(O)c1ccccc1,[O-]C(=C(O)O)c1ccccc1	[O-]C(O)=C([O-])c1ccccc1,[O-]C([O-])=C(O)c1ccccc1	mol14116	OC(O)=C(O)c1ccccc1
11.9	AttenGpKa training set	1	0	CC/N=C/C=C/C=C/[NH2+]CC,CCN/C=C/C=C/C=[NH+]/CC	CC/N=C/C=C/C=C/NCC	mol31163	CC/N=C/C=C/C=C/NCC
5.9	AttenGpKa training set	0	-1	Oc1c([S-])ccccc1=[OH+],O=c1ccccc(S)c1O	O=c1ccccc([S-])c1O,O=c1ccccc(S)c1[O-]	mol31164	O=c1ccccc(S)c1O
4.2	AttenGpKa training set	0	-1	CC1(C)C(=O)C=C(O)C=C1O	CC1(C)C(=O)C=C(O)C=C1[O-],CC1(C)C(=O)C=C([O-])C=C1O	mol31167	CC1(C)C(=O)C=C(O)C=C1O
9.73	AttenGpKa training set	-1	-2	CC1(C)C(=O)C=C(O)C=C1[O-],CC1(C)C(=O)C=C([O-])C=C1O	CC1(C)C(=O)C=C([O-])C=C1[O-]	mol31167	CC1(C)C(=O)C=C(O)C=C1O
7.14	AttenGpKa training set	0	-1	CC1(C)C(=O)NC(=O)NC1=O	CC1(C)C(=O)[N-]C(=O)NC1=O	mol31169	CC1(C)C(=O)NC(=O)NC1=O
4.19	AttenGpKa training set	0	-1	CC1=C(O)c2ccccc2C1=O	CC1=C([O-])c2ccccc2C1=O	mol31170	CC1=C(O)c2ccccc2C1=O
1.9	AttenGpKa training set	0	-1	OC(O)=C1C=Cc2ccccc21	[O-]C(O)=C1C=Cc2ccccc21	mol31171	OC(O)=C1C=Cc2ccccc21
8.3	AttenGpKa training set	-1	-2	[O-]C(O)=C1C=Cc2ccccc21	[O-]C([O-])=C1C=Cc2ccccc21	mol31171	OC(O)=C1C=Cc2ccccc21
12.02	AttenGpKa training set	0	-1	CC1(O)OC(C)(C)C(C)(C)O1	CC1([O-])OC(C)(C)C(C)(C)O1	mol31172	CC1(O)OC(C)(C)C(C)(C)O1
0.99	AttenGpKa training set	0	-1	N#CC(=C(O)O)c1ccccc1	N#CC(=C([O-])O)c1ccccc1	mol12661	N#CC(=C(O)O)c1ccccc1
8.61	AttenGpKa training set	-1	-2	N#CC(=C([O-])O)c1ccccc1	N#CC(=C([O-])[O-])c1ccccc1	mol12661	N#CC(=C(O)O)c1ccccc1
12.1	AttenGpKa training set	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	AttenGpKa training set	-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
7.07	AttenGpKa training set	0	-1	C=C(C)c1cccc(=O)c(O)c1	C=C(C)c1cccc(=O)c([O-])c1	mol31173	C=C(C)c1cccc(=O)c(O)c1
12.62	AttenGpKa training set	0	-1	CN1c2ccccc2N=C[C@H]1O	CN1c2ccccc2N=C[C@H]1[O-],CN1c2ccccc2N=C[C-]1O	mol31174	CN1c2ccccc2N=CC1O
12.47	AttenGpKa training set	0	-1	CN1C=Nc2ccccc2[C@@H]1O	CN1C=Nc2ccccc2[C@@H]1[O-]	mol4617	CN1C=Nc2ccccc2C1O
13.0	AttenGpKa training set	0	-1	CN1[NH+]=Cc2ccccc2[C@H]1[O-],CN1N=Cc2ccccc2[C@H]1O,C[NH+]1N=Cc2ccccc2[C@H]1[O-]	CN1N=Cc2ccccc2[C@H]1[O-]	mol31175	CN1N=Cc2ccccc2C1O
8.89	AttenGpKa training set	0	-1	NC(=O)/C=C(\O)c1ccccc1	NC(=O)/C=C(\[O-])c1ccccc1,[NH-]C(=O)/C=C(\O)c1ccccc1	mol31176	NC(=O)/C=C(\O)c1ccccc1
9.85	AttenGpKa training set	0	-1	OC(O)C(Cl)(Cl)Cl	[O-]C(O)C(Cl)(Cl)Cl	mol31177	OC(O)C(Cl)(Cl)Cl
5.6	AttenGpKa training set	0	-1	CC(=O)c1cccc(=O)c(O)c1	CC(=O)c1cccc(=O)c([O-])c1	mol10841	CC(=O)c1cccc(=O)c(O)c1
8.01	AttenGpKa training set	0	-1	NC(=O)/C=C(\[O-])c1ccc[nH+]c1,NC(=O)/C=C(\O)c1cccnc1	NC(=O)/C=C(\[O-])c1cccnc1	mol12588	NC(=O)/C=C(\O)c1cccnc1
7.36	AttenGpKa training set	0	-1	NC(=O)/C=C(\[O-])c1cc[nH+]cc1,NC(=O)/C=C(\O)c1ccncc1	NC(=O)/C=C(\[O-])c1ccncc1	mol12590	NC(=O)/C=C(\O)c1ccncc1
8.23	AttenGpKa training set	0	-1	NC(=O)/C=C(\O)c1ccccn1,NC(=O)/C=C(\[O-])c1cccc[nH+]1	NC(=O)/C=C(\[O-])c1ccccn1	mol12592	NC(=O)/C=C(\O)c1ccccn1
7.21	AttenGpKa training set	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	AttenGpKa training set	0	-1	CC(C)c1ccc(O)c(=O)cc1	CC(C)c1ccc([O-])c(=O)cc1	mol11220	CC(C)c1ccc(O)c(=O)cc1
8.16	AttenGpKa training set	0	-1	CC(C)c1ccccc(O)c1=O	CC(C)c1ccccc([O-])c1=O	mol31179	CC(C)c1ccccc(O)c1=O
7.67	AttenGpKa training set	0	-1	OC(O)(C(F)F)C(F)(F)F	[O-]C(O)(C(F)F)C(F)(F)F	mol31182	OC(O)(C(F)F)C(F)(F)F
4.05	AttenGpKa training set	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	AttenGpKa training set	-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
3.2	AttenGpKa training set	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	AttenGpKa training set	-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
3.42	AttenGpKa training set	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	AttenGpKa training set	-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
11.33	AttenGpKa training set	0	-1	OC1(c2ccccc2)OCCO1	[O-]C1(c2ccccc2)OCCO1	mol31183	OC1(c2ccccc2)OCCO1
6.55	AttenGpKa training set	-1	-2	CO/C(O)=C(/[O-])c1ccccc1,CO/C([O-])=C(/O)c1ccccc1	CO/C([O-])=C(/[O-])c1ccccc1	mol31184	CO/C(O)=C(/O)c1ccccc1
3.3	AttenGpKa training set	0	-1	O=c1cccc([N+](=O)[O-])cc1O	O=c1cccc([N+](=O)[O-])cc1[O-]	mol31185	O=c1cccc([N+](=O)[O-])cc1O
2.64	AttenGpKa training set	0	-1	O=c1ccc([N+](=O)[O-])ccc1O	O=c1ccc([N+](=O)[O-])ccc1[O-]	mol10087	O=c1ccc([N+](=O)[O-])ccc1O
9.3	AttenGpKa training set	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
3.765	AttenGpKa training set	0	-1	O=c1c(O)c(O)c(=O)c(=O)c1=O	O=c1c([O-])c(O)c(=O)c(=O)c1=O	mol9523	O=c1c(O)c(O)c(=O)c(=O)c1=O
4.78	AttenGpKa training set	0	-1	O=c1c(O)c(O)c(=O)c(=O)c1=O	O=c1c([O-])c(O)c(=O)c(=O)c1=O	mol9523	O=c1c(O)c(O)c(=O)c(=O)c1=O
10.0	AttenGpKa training set	0	-1	O=c1ccc2ccccc2cc1O	O=c1ccc2ccccc2cc1[O-]	mol13717	O=c1ccc2ccccc2cc1O
4.0	AttenGpKa training set	0	-1	O=C1C=C(O)C(=O)c2ccccc21	O=C1C=C([O-])C(=O)c2ccccc21	mol11172	O=C1C=C(O)C(=O)c2ccccc21
0.075	AttenGpKa training set	0	-1	O=c1c(O)c(-c2ccccc2)c1=O	O=c1c([O-])c(-c2ccccc2)c1=O	mol11171	O=c1c(O)c(-c2ccccc2)c1=O
3.75	AttenGpKa training set	0	-1	CCSC(O)(O)C(F)(F)F	CCSC([O-])(O)C(F)(F)F	mol31186	CCSC(O)(O)C(F)(F)F
4.87	AttenGpKa training set	0	-1	CCSC(O)(O)C(F)(F)F	CCSC([O-])(O)C(F)(F)F	mol31186	CCSC(O)(O)C(F)(F)F
8.69	AttenGpKa training set	-1	-2	CCSC([O-])(O)C(F)(F)F	CCSC([O-])([O-])C(F)(F)F	mol31186	CCSC(O)(O)C(F)(F)F
11.64	AttenGpKa training set	-2	-3	O=C1O[C@@H]([C@@H](O)CO)C([O-])=C1[O-]	O=C1O[C@@H]([C@@H]([O-])C[O-])C(O)=C1[O-],O=C1O[C@@H]([C@@H]([O-])CO)C([O-])=C1[O-],O=C1O[C@@H]([C@@H](O)C[O-])C([O-])=C1[O-],O=C1O[C@@H]([C@@H]([O-])C[O-])C([O-])=C1O	mol12532	O=C1O[C@@H]([C@@H](O)CO)C(O)=C1O
4.26	AttenGpKa training set	0	-1	O=C1O[C@@H]([C@@H](O)CO)C(O)=C1O	O=C1O[C@@H]([C@@H](O)CO)C([O-])=C1O,O=C1O[C@@H]([C@@H](O)CO)C(O)=C1[O-]	mol12532	O=C1O[C@@H]([C@@H](O)CO)C(O)=C1O
11.9	AttenGpKa training set	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
5.9	AttenGpKa training set	0	-1	CC(=O)/C(Br)=C(/C)O	[CH2-]/C(O)=C(\Br)C(C)=O,[CH2-]C(=O)/C(Br)=C(/C)O,CC(=O)/C(Br)=C(/C)[O-]	mol31191	CC(=O)/C(Br)=C(/C)O
9.19	AttenGpKa training set	0	-1	COC(=O)/C=C(\O)c1ccccc1	COC(=O)/C=C(\[O-])c1ccccc1	mol31193	COC(=O)/C=C(\O)c1ccccc1
8.33	AttenGpKa training set	0	-1	COC(=O)/C=C(\O)c1ccccn1,COC(=O)/C=C(\[O-])c1cccc[nH+]1	COC(=O)/C=C(\[O-])c1ccccn1	mol31194	COC(=O)/C=C(\O)c1ccccn1
7.51	AttenGpKa training set	0	-1	COC(=O)/C=C(\O)c1ccncc1,COC(=O)/C=C(\[O-])c1cc[nH+]cc1	COC(=O)/C=C(\[O-])c1ccncc1	mol13956	COC(=O)/C=C(\O)c1ccncc1
8.16	AttenGpKa training set	0	-1	COC(=O)/C=C(\O)c1cccnc1,COC(=O)/C=C(\[O-])c1ccc[nH+]c1	COC(=O)/C=C(\[O-])c1cccnc1	mol31195	COC(=O)/C=C(\O)c1cccnc1
5.23	AttenGpKa training set	1	0	C[n+]1ccc(/C(O)=C/C(N)=O)cc1	[CH2-][n+]1ccc(/C(O)=C/C(N)=O)cc1,C[n+]1ccc(/C(O)=C/C([NH-])=O)cc1,C[n+]1ccc(/C([O-])=C/C(N)=O)cc1	mol31196	C[n+]1ccc(/C(O)=C/C(N)=O)cc1
5.6	AttenGpKa training set	1	0	C[n+]1cccc(/C(O)=C/C(N)=O)c1	C[n+]1cccc(/C([O-])=C/C(N)=O)c1,[CH2-][n+]1cccc(/C(O)=C/C(N)=O)c1,C[n+]1cccc(/C(O)=C/C([NH-])=O)c1	mol31197	C[n+]1cccc(/C(O)=C/C(N)=O)c1
4.52	AttenGpKa training set	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	AttenGpKa training set	-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
3.2	AttenGpKa training set	0	-1	Cc1cccc(=O)c(O)c1C(=O)O	Cc1cccc(=O)c([O-])c1C(=O)O,Cc1cccc(=O)c(O)c1C(=O)[O-]	mol10849	Cc1cccc(=O)c(O)c1C(=O)O
8.24	AttenGpKa training set	-1	-2	Cc1cccc(=O)c([O-])c1C(=O)O,Cc1cccc(=O)c(O)c1C(=O)[O-]	Cc1cccc(=O)c([O-])c1C(=O)[O-]	mol10849	Cc1cccc(=O)c(O)c1C(=O)O
12.3	AttenGpKa training set	0	-1	O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO	O=C(C[O-])[C@@H](O)[C@H](O)[C@H](O)CO,O=C(CO)[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C(CO)[C-](O)[C@H](O)[C@H](O)CO,O=C(CO)[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C(CO)[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C([CH-]O)[C@@H](O)[C@H](O)[C@H](O)CO,O=C(CO)[C@@H]([O-])[C@H](O)[C@H](O)CO	mol9597	O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO
7.9	AttenGpKa training set	0	-1	OC(O)(C(F)F)C(F)(F)Cl	[O-]C(O)(C(F)F)C(F)(F)Cl	mol31198	OC(O)(C(F)F)C(F)(F)Cl
9.55	AttenGpKa training set	0	-1	CC(O)(C(F)(F)F)C(F)(F)F	CC([O-])(C(F)(F)F)C(F)(F)F	mol427	CC(O)(C(F)(F)F)C(F)(F)F
6.605	AttenGpKa training set	0	-1	OC(O)(C(F)(F)F)C(F)(F)F	[O-]C(O)(C(F)(F)F)C(F)(F)F	mol31200	OC(O)(C(F)(F)F)C(F)(F)F
13.53	AttenGpKa training set	-1	-2	[O-]C(O)(C(F)(F)F)C(F)(F)F	[O-]C([O-])(C(F)(F)F)C(F)(F)F	mol31200	OC(O)(C(F)(F)F)C(F)(F)F
2.0	AttenGpKa training set	1	0	CO[NH2+][C@H](O)c1ccc(Cl)cc1	CO[NH2+][C@H]([O-])c1ccc(Cl)cc1,CON[C@H](O)c1ccc(Cl)cc1	mol31201	CONC(O)c1ccc(Cl)cc1
13.8	AttenGpKa training set	0	-1	CO[NH2+][C@H]([O-])c1ccc(Cl)cc1,CON[C@H](O)c1ccc(Cl)cc1	CON[C@H]([O-])c1ccc(Cl)cc1	mol31201	CONC(O)c1ccc(Cl)cc1
7.3	AttenGpKa training set	1	0	CO[NH2+][C@H](O)c1ccc(Cl)cc1	CO[NH2+][C@H]([O-])c1ccc(Cl)cc1,CON[C@H](O)c1ccc(Cl)cc1	mol31201	CONC(O)c1ccc(Cl)cc1
8.5	AttenGpKa training set	1	0	CO[NH2+][C@H](O)c1ccc(Cl)cc1	CO[NH2+][C@H]([O-])c1ccc(Cl)cc1,CON[C@H](O)c1ccc(Cl)cc1	mol31201	CONC(O)c1ccc(Cl)cc1
1.85	AttenGpKa training set	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	AttenGpKa training set	-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
17.6	AttenGpKa training set	-2	-3	[O-][C@@H]1[C@@H]2OC3O[C@H]1[C@@H](O)[C@@H](O3)[C@H]2[O-]	[O-][C@H]1[C@H]2OC3O[C@@H]1[C@H]([O-])[C@H](O3)[C@@H]2[O-]	mol31203	OC1C2OC3OC1C(O)C(O3)C2O
12.04	AttenGpKa training set	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
9.12	AttenGpKa training set	0	-1	CC(=O)N/C=C(\O)c1ccc(C)cc1	CC(=O)[N-]/C=C(\O)c1ccc(C)cc1	mol31204	CC(=O)N/C=C(\O)c1ccc(C)cc1
10.0	AttenGpKa training set	0	-1	OC(O)(c1ccccc1)C(F)(F)F	[O-]C(O)(c1ccccc1)C(F)(F)F	mol31205	OC(O)(c1ccccc1)C(F)(F)F
7.32	AttenGpKa training set	0	-1	CN(C)C(=O)/C=C(\O)c1ccncc1,CN(C)C(=O)/C=C(\[O-])c1cc[nH+]cc1	CN(C)C(=O)/C=C(\[O-])c1ccncc1	mol13234	CN(C)C(=O)/C=C(\O)c1ccncc1
5.42	AttenGpKa training set	1	0	COC(=O)/C=C(\O)c1cc[n+](C)cc1	[CH2-][n+]1ccc(/C(O)=C/C(=O)OC)cc1,COC(=O)/C=C(\[O-])c1cc[n+](C)cc1	mol31208	COC(=O)/C=C(\O)c1cc[n+](C)cc1
5.73	AttenGpKa training set	1	0	COC(=O)/C=C(\O)c1ccc[n+](C)c1	[CH2-][n+]1cccc(/C(O)=C/C(=O)OC)c1,COC(=O)/C=C(\[O-])c1ccc[n+](C)c1	mol31209	COC(=O)/C=C(\O)c1ccc[n+](C)c1
12.13	AttenGpKa training set	1	0	CC/N=C1/C=C([NH2+]CC)CC(C)(C)C1,CCNC1=C/C(=[NH+]/CC)CC(C)(C)C1	CC/N=C1/C=C(NCC)CC(C)(C)C1	mol31210	CC/N=C1/C=C(NCC)CC(C)(C)C1
4.8	AttenGpKa training set	1	0	O/C(=C\[n+]1ccccc1)c1ccccc1	[O-]/C(=C\[n+]1ccccc1)c1ccccc1	mol31214	O/C(=C\[n+]1ccccc1)c1ccccc1
10.35	AttenGpKa training set	0	-1	CC(O)(O)Oc1ccc([N+](=O)[O-])cc1	CC([O-])(O)Oc1ccc([N+](=O)[O-])cc1	mol31216	CC(O)(O)Oc1ccc([N+](=O)[O-])cc1
6.32	AttenGpKa training set	0	-1	O=c1ccc(Br)ccc1O	O=c1ccc(Br)ccc1[O-]	mol10067	O=c1ccc(Br)ccc1O
5.96	AttenGpKa training set	0	-1	O=c1ccccc(Br)c1O	O=c1ccccc(Br)c1[O-]	mol10065	O=c1ccccc(Br)c1O
11.4	AttenGpKa training set	0	-1	OCC(F)(F)C(F)(F)C(F)(F)F	[O-]CC(F)(F)C(F)(F)C(F)(F)F	mol31217	OCC(F)(F)C(F)(F)C(F)(F)F
1.64	AttenGpKa training set	0	-1	O=c1c(O)c(-c2ccccc2)c(=O)c1=O	O=c1c([O-])c(-c2ccccc2)c(=O)c1=O	mol31218	O=c1c(O)c(-c2ccccc2)c(=O)c1=O
2.05	AttenGpKa training set	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
7.5	AttenGpKa training set	0	-1	O=C1c2ccccc2[C@]2(O)OCCCN12	O=C1c2ccccc2[C@]2([O-])OCCCN12	mol31221	O=C1c2ccccc2C2(O)OCCCN12
4.25	AttenGpKa training set	0	-1	O=C1C(O)=C(O)C(=O)C(O)(O)C1(O)O	O=C1C([O-])=C(O)C(=O)C(O)(O)C1(O)O,O=C1C(O)=C(O)C(=O)C(O)(O)C1([O-])O	mol31222	O=C1C(O)=C(O)C(=O)C(O)(O)C1(O)O
4.72	AttenGpKa training set	0	-1	O=C1C(O)=C(O)C(=O)C(O)(O)C1(O)O	O=C1C([O-])=C(O)C(=O)C(O)(O)C1(O)O,O=C1C(O)=C(O)C(=O)C(O)(O)C1([O-])O	mol31222	O=C1C(O)=C(O)C(=O)C(O)(O)C1(O)O
11.66	AttenGpKa training set	-2	-3	O=C1O[C@@H]([C@@H]([O-])[C@H](O)CO)C(O)=C1[O-],O=C1O[C@@H]([C@@H](O)[C@H]([O-])C[O-])C(O)=C1O,O=C1O[C@@H]([C@@H](O)[C@H](O)CO)C([O-])=C1[O-],O=C1O[C@@H]([C@@H](O)[C@H](O)C[O-])C([O-])=C1O,O=C1O[C@@H]([C@@H]([O-])[C@H](O)C[O-])C(O)=C1O,O=C1O[C@@H]([C@@H](O)[C@H](O)C[O-])C(O)=C1[O-],O=C1O[C@@H]([C@@H](O)[C@H]([O-])CO)C(O)=C1[O-],O=C1O[C@@H]([C@@H](O)[C@H]([O-])CO)C([O-])=C1O,O=C1O[C@@H]([C@@H]([O-])[C@H](O)CO)C([O-])=C1O,O=C1O[C@@H]([C@@H]([O-])[C@H]([O-])CO)C(O)=C1O	O=C1O[C@@H]([C@@H]([O-])[C@H]([O-])C[O-])C(O)=C1O,O=C1O[C@@H]([C@@H]([O-])[C@H](O)CO)C([O-])=C1[O-],O=C1O[C@@H]([C@@H](O)[C@H]([O-])CO)C([O-])=C1[O-],O=C1O[C@@H]([C@@H](O)[C@H]([O-])C[O-])C([O-])=C1O,O=C1O[C@@H]([C@@H]([O-])[C@H]([O-])CO)C(O)=C1[O-],O=C1O[C@@H]([C@@H]([O-])[C@H](O)C[O-])C([O-])=C1O,O=C1O[C@@H]([C@@H](O)[C@H](O)C[O-])C([O-])=C1[O-],O=C1O[C@@H]([C@@H]([O-])[C@H](O)C[O-])C(O)=C1[O-],O=C1O[C@@H]([C@@H](O)[C@H]([O-])C[O-])C(O)=C1[O-],O=C1O[C@@H]([C@@H]([O-])[C@H]([O-])CO)C([O-])=C1O	mol31223	O=C1O[C@@H]([C@@H](O)[C@H](O)CO)C(O)=C1O
4.19	AttenGpKa training set	0	-1	O=C1O[C@@H]([C@@H](O)[C@H](O)CO)C(O)=C1O	O=C1O[C@@H]([C@@H](O)[C@H](O)C[O-])C(O)=C1O,O=C1O[C@@H]([C@@H](O)[C@H](O)CO)C([O-])=C1O,O=C1O[C@@H]([C@@H](O)[C@H](O)CO)C(O)=C1[O-],O=C1O[C@@H]([C@@H](O)[C@H]([O-])CO)C(O)=C1O,O=C1O[C@@H]([C@@H]([O-])[C@H](O)CO)C(O)=C1O	mol31223	O=C1O[C@@H]([C@@H](O)[C@H](O)CO)C(O)=C1O
11.6	AttenGpKa training set	-2	-3	O=C1O[C@@H]([C@H](O)[C@H]([O-])CO)C([O-])=C1O,O=C1O[C@@H]([C@H](O)[C@H]([O-])CO)C(O)=C1[O-],O=C1O[C@@H]([C@H]([O-])[C@H](O)CO)C(O)=C1[O-],O=C1O[C@@H]([C@H]([O-])[C@H]([O-])CO)C(O)=C1O,O=C1O[C@@H]([C@H](O)[C@H](O)CO)C([O-])=C1[O-],O=C1O[C@@H]([C@H]([O-])[C@H](O)C[O-])C(O)=C1O,O=C1O[C@@H]([C@H]([O-])[C@H](O)CO)C([O-])=C1O,O=C1O[C@@H]([C@H](O)[C@H](O)C[O-])C(O)=C1[O-],O=C1O[C@@H]([C@H](O)[C@H](O)C[O-])C([O-])=C1O,O=C1O[C@@H]([C@H](O)[C@H]([O-])C[O-])C(O)=C1O	O=C1O[C@@H]([C@H](O)[C@H]([O-])C[O-])C(O)=C1[O-],O=C1O[C@@H]([C@H]([O-])[C@H](O)C[O-])C([O-])=C1O,O=C1O[C@@H]([C@H](O)[C@H]([O-])C[O-])C([O-])=C1O,O=C1O[C@@H]([C@H]([O-])[C@H](O)CO)C([O-])=C1[O-],O=C1O[C@@H]([C@H]([O-])[C@H]([O-])CO)C(O)=C1[O-],O=C1O[C@@H]([C@H]([O-])[C@H](O)C[O-])C(O)=C1[O-],O=C1O[C@@H]([C@H](O)[C@H](O)C[O-])C([O-])=C1[O-],O=C1O[C@@H]([C@H]([O-])[C@H]([O-])C[O-])C(O)=C1O,O=C1O[C@@H]([C@H]([O-])[C@H]([O-])CO)C([O-])=C1O,O=C1O[C@@H]([C@H](O)[C@H]([O-])CO)C([O-])=C1[O-]	mol31224	O=C1O[C@@H]([C@H](O)[C@H](O)CO)C(O)=C1O
4.215	AttenGpKa training set	0	-1	O=C1O[C@@H]([C@H](O)[C@H](O)CO)C(O)=C1O	O=C1O[C@@H]([C@H](O)[C@H]([O-])CO)C(O)=C1O,O=C1O[C@@H]([C@H](O)[C@H](O)CO)C([O-])=C1O,O=C1O[C@@H]([C@H](O)[C@H](O)C[O-])C(O)=C1O,O=C1O[C@@H]([C@H]([O-])[C@H](O)CO)C(O)=C1O,O=C1O[C@@H]([C@H](O)[C@H](O)CO)C(O)=C1[O-]	mol31224	O=C1O[C@@H]([C@H](O)[C@H](O)CO)C(O)=C1O
10.15	AttenGpKa training set	0	-1	Cc1ccc(C(O)(O)C(F)(F)F)cc1	Cc1ccc(C([O-])(O)C(F)(F)F)cc1	mol31225	Cc1ccc(C(O)(O)C(F)(F)F)cc1
12.24	AttenGpKa training set	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
13.0	AttenGpKa training set	0	-1	CN1c2ccccc2C=C([N+](=O)[O-])[C@@H]1O	CN1c2ccccc2C=C([N+](=O)[O-])[C@@H]1[O-]	mol31226	CN1c2ccccc2C=C([N+](=O)[O-])C1O
11.15	AttenGpKa training set	0	-1	C[NH+]1C=C([N+](=O)[O-])c2ccccc2[C@H]1[O-],CN1C=C([N+](=O)[O-])c2ccccc2[C@H]1O	CN1C=C([N+](=O)[O-])c2ccccc2[C@H]1[O-]	mol31227	CN1C=C([N+](=O)[O-])c2ccccc2C1O
5.24	AttenGpKa training set	1	0	CN(C)C(=O)/C=C(\O)c1cc[n+](C)cc1	[CH2-][n+]1ccc(/C(O)=C/C(=O)N(C)C)cc1,CN(C)C(=O)/C=C(\[O-])c1cc[n+](C)cc1	mol31230	CN(C)C(=O)/C=C(\O)c1cc[n+](C)cc1
9.1	AttenGpKa training set	0	-1	N#CC(O)(c1ccccc1)c1ccccc1,[NH+]#CC([O-])(c1ccccc1)c1ccccc1	N#CC([O-])(c1ccccc1)c1ccccc1	mol31231	N#CC(O)(c1ccccc1)c1ccccc1
3.24	AttenGpKa training set	-1	-2	O=C([O-])c1cccc(O)c(=O)c1C(=O)O,O=C(O)c1cccc(O)c(=O)c1C(=O)[O-],O=C(O)c1cccc([O-])c(=O)c1C(=O)O	O=C([O-])c1cccc([O-])c(=O)c1C(=O)O,O=C([O-])c1cccc(O)c(=O)c1C(=O)[O-],O=C(O)c1cccc([O-])c(=O)c1C(=O)[O-]	mol10832	O=C(O)c1cccc(O)c(=O)c1C(=O)O
6.26	AttenGpKa training set	-2	-3	O=C([O-])c1cccc([O-])c(=O)c1C(=O)O,O=C([O-])c1cccc(O)c(=O)c1C(=O)[O-],O=C(O)c1cccc([O-])c(=O)c1C(=O)[O-]	O=C([O-])c1cccc([O-])c(=O)c1C(=O)[O-]	mol10832	O=C(O)c1cccc(O)c(=O)c1C(=O)O
8.57	AttenGpKa training set	-2	-3	O=C([O-])c1cccc([O-])c(=O)c1C(=O)O,O=C([O-])c1cccc(O)c(=O)c1C(=O)[O-],O=C(O)c1cccc([O-])c(=O)c1C(=O)[O-]	O=C([O-])c1cccc([O-])c(=O)c1C(=O)[O-]	mol10832	O=C(O)c1cccc(O)c(=O)c1C(=O)O
2.105	AttenGpKa training set	0	-1	OC(O)=C1c2ccccc2-c2ccccc21	[O-]C(O)=C1c2ccccc2-c2ccccc21	mol14483	OC(O)=C1c2ccccc2-c2ccccc21
9.605	AttenGpKa training set	-1	-2	[O-]C(O)=C1c2ccccc2-c2ccccc21	[O-]C([O-])=C1c2ccccc2-c2ccccc21	mol14483	OC(O)=C1c2ccccc2-c2ccccc21
6.355	AttenGpKa training set	0	-1	Cc1ccc(Br)c(O)c(=O)c1	Cc1ccc(Br)c([O-])c(=O)c1	mol10542	Cc1ccc(Br)c(O)c(=O)c1
6.6	AttenGpKa training set	0	-1	Cc1cc(=O)c(O)ccc1Br	Cc1cc(=O)c([O-])ccc1Br	mol10543	Cc1cc(=O)c(O)ccc1Br
4.8	AttenGpKa training set	0	-1	C/C=C/C1=C(O)C(=O)c2ccccc2C1=O	C/C=C/C1=C([O-])C(=O)c2ccccc2C1=O	mol14530	C/C=C/C1=C(O)C(=O)c2ccccc2C1=O
6.67	AttenGpKa training set	0	-1	OC(O)(C(F)(F)Cl)C(F)(F)Cl	[O-]C(O)(C(F)(F)Cl)C(F)(F)Cl	mol31233	OC(O)(C(F)(F)Cl)C(F)(F)Cl
11.23	AttenGpKa training set	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
10.18	AttenGpKa training set	0	-1	COc1ccc(C(O)(O)C(F)(F)F)cc1	COc1ccc(C([O-])(O)C(F)(F)F)cc1	mol31234	COc1ccc(C(O)(O)C(F)(F)F)cc1
11.23	AttenGpKa training set	0	-1	CC1(C)OC(O)(c2ccccc2)OC1(C)C	CC1(C)OC([O-])(c2ccccc2)OC1(C)C	mol31235	CC1(C)OC(O)(c2ccccc2)OC1(C)C
8.08	AttenGpKa training set	-1	-2	COC(=O)c1cccc(=O)c([O-])c1C(=O)O,COC(=O)c1cccc(=O)c(O)c1C(=O)[O-]	COC(=O)c1cccc(=O)c([O-])c1C(=O)[O-]	mol31236	COC(=O)c1cccc(=O)c(O)c1C(=O)O
3.75	AttenGpKa training set	0	-1	COC(=O)c1cccc(=O)c(O)c1C(=O)O	COC(=O)c1cccc(=O)c([O-])c1C(=O)O,COC(=O)c1cccc(=O)c(O)c1C(=O)[O-]	mol31236	COC(=O)c1cccc(=O)c(O)c1C(=O)O
3.75	AttenGpKa training set	-1	-2	O=C(O)Cc1cccc(O)c(=O)c1C(=O)[O-],O=C(O)Cc1cccc([O-])c(=O)c1C(=O)O,O=C([O-])Cc1cccc(O)c(=O)c1C(=O)O	O=C([O-])Cc1cccc(O)c(=O)c1C(=O)[O-],O=C(O)Cc1cccc([O-])c(=O)c1C(=O)[O-],O=C([O-])Cc1cccc([O-])c(=O)c1C(=O)O	mol11185	O=C(O)Cc1cccc(O)c(=O)c1C(=O)O
5.9	AttenGpKa training set	-1	-2	O=C(O)Cc1cccc(O)c(=O)c1C(=O)[O-],O=C(O)Cc1cccc([O-])c(=O)c1C(=O)O,O=C([O-])Cc1cccc(O)c(=O)c1C(=O)O	O=C([O-])Cc1cccc(O)c(=O)c1C(=O)[O-],O=C(O)Cc1cccc([O-])c(=O)c1C(=O)[O-],O=C([O-])Cc1cccc([O-])c(=O)c1C(=O)O	mol11185	O=C(O)Cc1cccc(O)c(=O)c1C(=O)O
8.08	AttenGpKa training set	-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
0.0	AttenGpKa training set	0	-1	O=C1C(O)=C([N+](=O)[O-])C(=O)C([N+](=O)[O-])=C1O	O=C1C([O-])=C([N+](=O)[O-])C(=O)C([N+](=O)[O-])=C1O	mol31239	O=C1C(O)=C([N+](=O)[O-])C(=O)C([N+](=O)[O-])=C1O
4.12	AttenGpKa training set	0	-1	CC(=O)CC1=C(O)C(=O)c2ccccc2C1=O	CC(=O)[CH-]C1=C(O)C(=O)c2ccccc2C1=O,[CH2-]C(=O)CC1=C(O)C(=O)c2ccccc2C1=O,CC(=O)CC1=C([O-])C(=O)c2ccccc2C1=O	mol31240	CC(=O)CC1=C(O)C(=O)c2ccccc2C1=O
2.32	AttenGpKa training set	1	0	CN(C)CC1=C(O)C(=O)c2ccccc2C1=[OH+],CN(C)CC1=C(O)C(=[OH+])c2ccccc2C1=O,C[NH+](C)CC1=C(O)C(=O)c2ccccc2C1=O	CN(C)CC1=C(O)C(=O)c2ccccc2C1=O,C[NH+](C)CC1=C([O-])C(=O)c2ccccc2C1=O	mol31241	CN(C)CC1=C(O)C(=O)c2ccccc2C1=O
6.48	AttenGpKa training set	0	-1	OC(O)(C(F)(F)Cl)C(F)(Cl)Cl	[O-]C(O)(C(F)(F)Cl)C(F)(Cl)Cl	mol31242	OC(O)(C(F)(F)Cl)C(F)(Cl)Cl
5.25	AttenGpKa training set	0	-1	OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F	[O-]C(C(F)(F)F)(C(F)(F)F)C(F)(F)F	mol9141	OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
12.0	AttenGpKa training set	-3	-4	O=C1O[C@@H]([C@H](O)[C@H](O)[C@H]([O-])C[O-])C(O)=C1[O-],O=C1O[C@@H]([C@H]([O-])[C@H]([O-])[C@H](O)C[O-])C(O)=C1O,O=C1O[C@@H]([C@H](O)[C@H](O)[C@H]([O-])C[O-])C([O-])=C1O,O=C1O[C@@H]([C@H]([O-])[C@H]([O-])[C@H]([O-])CO)C(O)=C1O,O=C1O[C@@H]([C@H]([O-])[C@H]([O-])[C@H](O)CO)C([O-])=C1O,O=C1O[C@@H]([C@H]([O-])[C@H](O)[C@H](O)C[O-])C(O)=C1[O-],O=C1O[C@@H]([C@H](O)[C@H]([O-])[C@H]([O-])CO)C(O)=C1[O-],O=C1O[C@@H]([C@H](O)[C@H](O)[C@H]([O-])CO)C([O-])=C1[O-],O=C1O[C@@H]([C@H]([O-])[C@H](O)[C@H]([O-])C[O-])C(O)=C1O,O=C1O[C@@H]([C@H](O)[C@H]([O-])[C@H](O)C[O-])C([O-])=C1O,O=C1O[C@@H]([C@H](O)[C@H]([O-])[C@H](O)C[O-])C(O)=C1[O-],O=C1O[C@@H]([C@H]([O-])[C@H](O)[C@H]([O-])CO)C([O-])=C1O,O=C1O[C@@H]([C@H]([O-])[C@H](O)[C@H]([O-])CO)C(O)=C1[O-],O=C1O[C@@H]([C@H](O)[C@H]([O-])[C@H]([O-])C[O-])C(O)=C1O,O=C1O[C@@H]([C@H](O)[C@H](O)[C@H](O)C[O-])C([O-])=C1[O-],O=C1O[C@@H]([C@H]([O-])[C@H](O)[C@H](O)CO)C([O-])=C1[O-],O=C1O[C@@H]([C@H](O)[C@H]([O-])[C@H](O)CO)C([O-])=C1[O-],O=C1O[C@@H]([C@H]([O-])[C@H](O)[C@H](O)C[O-])C([O-])=C1O,O=C1O[C@@H]([C@H](O)[C@H]([O-])[C@H]([O-])CO)C([O-])=C1O,O=C1O[C@@H]([C@H]([O-])[C@H]([O-])[C@H](O)CO)C(O)=C1[O-]	O=C1O[C@@H]([C@H]([O-])[C@H](O)[C@H](O)C[O-])C([O-])=C1[O-],O=C1O[C@@H]([C@H]([O-])[C@H]([O-])[C@H]([O-])C[O-])C(O)=C1O,O=C1O[C@@H]([C@H]([O-])[C@H](O)[C@H]([O-])C[O-])C(O)=C1[O-],O=C1O[C@@H]([C@H](O)[C@H](O)[C@H]([O-])C[O-])C([O-])=C1[O-],O=C1O[C@@H]([C@H](O)[C@H]([O-])[C@H]([O-])C[O-])C(O)=C1[O-],O=C1O[C@@H]([C@H]([O-])[C@H](O)[C@H]([O-])C[O-])C([O-])=C1O,O=C1O[C@@H]([C@H](O)[C@H]([O-])[C@H]([O-])C[O-])C([O-])=C1O,O=C1O[C@@H]([C@H]([O-])[C@H]([O-])[C@H]([O-])CO)C([O-])=C1O,O=C1O[C@@H]([C@H]([O-])[C@H]([O-])[C@H]([O-])CO)C(O)=C1[O-],O=C1O[C@@H]([C@H](O)[C@H]([O-])[C@H]([O-])CO)C([O-])=C1[O-],O=C1O[C@@H]([C@H]([O-])[C@H]([O-])[C@H](O)C[O-])C(O)=C1[O-],O=C1O[C@@H]([C@H]([O-])[C@H](O)[C@H]([O-])CO)C([O-])=C1[O-],O=C1O[C@@H]([C@H](O)[C@H]([O-])[C@H](O)C[O-])C([O-])=C1[O-],O=C1O[C@@H]([C@H]([O-])[C@H]([O-])[C@H](O)CO)C([O-])=C1[O-],O=C1O[C@@H]([C@H]([O-])[C@H]([O-])[C@H](O)C[O-])C([O-])=C1O	mol31243	O=C1O[C@@H]([C@H](O)[C@H](O)[C@H](O)CO)C(O)=C1O
4.3	AttenGpKa training set	0	-1	O=C1O[C@@H]([C@H](O)[C@H](O)[C@H](O)CO)C(O)=C1O	O=C1O[C@@H]([C@H](O)[C@H](O)[C@H]([O-])CO)C(O)=C1O,O=C1O[C@@H]([C@H](O)[C@H]([O-])[C@H](O)CO)C(O)=C1O,O=C1O[C@@H]([C@H](O)[C@H](O)[C@H](O)CO)C(O)=C1[O-],O=C1O[C@@H]([C@H](O)[C@H](O)[C@H](O)CO)C([O-])=C1O,O=C1O[C@@H]([C@H]([O-])[C@H](O)[C@H](O)CO)C(O)=C1O,O=C1O[C@@H]([C@H](O)[C@H](O)[C@H](O)C[O-])C(O)=C1O	mol31243	O=C1O[C@@H]([C@H](O)[C@H](O)[C@H](O)CO)C(O)=C1O
9.18	AttenGpKa training set	0	-1	O=[N+]([O-])c1cccc(C(O)(O)C(F)(F)F)c1	O=[N+]([O-])c1cccc(C([O-])(O)C(F)(F)F)c1	mol31244	O=[N+]([O-])c1cccc(C(O)(O)C(F)(F)F)c1
1.02	AttenGpKa training set	0	-1	N#CC(C#N)=C1C(=O)C(=C(C#[NH+])C#[NH+])C([O-])=C1[O-],N#CC(C#N)=C1C(=O)C(=C(C#N)C#[NH+])C(O)=C1[O-],N#CC(C#[NH+])=C1C(=O)C(=C(C#N)C#N)C(O)=C1[O-],N#CC(C#N)=C1C(=O)C(=C(C#N)C#N)C(O)=C1O,N#CC(C#[NH+])=C1C(=O)C(=C(C#N)C#[NH+])C([O-])=C1[O-]	N#CC(C#N)=C1C(=O)C(=C(C#N)C#N)C(O)=C1[O-],N#CC(C#N)=C1C(=O)C(=C(C#N)C#[NH+])C([O-])=C1[O-]	mol31245	N#CC(C#N)=C1C(=O)C(=C(C#N)C#N)C(O)=C1O
0.32	AttenGpKa training set	0	-1	N#CC(C#N)=C1C(=O)C(=C(C#[NH+])C#[NH+])C([O-])=C1[O-],N#CC(C#N)=C1C(=O)C(=C(C#N)C#[NH+])C(O)=C1[O-],N#CC(C#[NH+])=C1C(=O)C(=C(C#N)C#N)C(O)=C1[O-],N#CC(C#N)=C1C(=O)C(=C(C#N)C#N)C(O)=C1O,N#CC(C#[NH+])=C1C(=O)C(=C(C#N)C#[NH+])C([O-])=C1[O-]	N#CC(C#N)=C1C(=O)C(=C(C#N)C#N)C(O)=C1[O-],N#CC(C#N)=C1C(=O)C(=C(C#N)C#[NH+])C([O-])=C1[O-]	mol31245	N#CC(C#N)=C1C(=O)C(=C(C#N)C#N)C(O)=C1O
1.33	AttenGpKa training set	0	-1	O=S(=O)(O)c1cccc2c1C=CC2=C(O)O	O=S(=O)(O)c1cccc2c1C=CC2=C([O-])O,O=S(=O)([O-])c1cccc2c1C=CC2=C(O)O	mol31247	O=S(=O)(O)c1cccc2c1C=CC2=C(O)O
0.55	AttenGpKa training set	0	-1	O=S(=O)(O)C1=CC(=C(O)O)c2ccccc21	O=S(=O)(O)C1=CC(=C([O-])O)c2ccccc21,O=S(=O)([O-])C1=CC(=C(O)O)c2ccccc21	mol31248	O=S(=O)(O)C1=CC(=C(O)O)c2ccccc21
1.6	AttenGpKa training set	0	-1	COC(S)=C1c2ccccc2-c2ccccc21	COC([S-])=C1c2ccccc2-c2ccccc21	mol31249	COC(S)=C1c2ccccc2-c2ccccc21
7.65	AttenGpKa training set	1	0	C[NH+](C)c1cc[n+](/C=C(\[O-])c2ccccc2)cc1,CN(C)c1cc[n+](/C=C(\O)c2ccccc2)cc1	CN(C)c1cc[n+](/C=C(\[O-])c2ccccc2)cc1	mol31250	CN(C)c1cc[n+](/C=C(\O)c2ccccc2)cc1
6.53	AttenGpKa training set	0	-1	CC(C)c1cc(O)c(=O)ccc1Br	CC(C)c1cc([O-])c(=O)ccc1Br	mol1630	CC(C)c1cc(O)c(=O)ccc1Br
6.68	AttenGpKa training set	0	-1	CC(C)c1cccc(=O)c(O)c1Br	CC(C)c1cccc(=O)c([O-])c1Br	mol1629	CC(C)c1cccc(=O)c(O)c1Br
11.07	AttenGpKa training set	0	-1	COC(=O)C(O)(c1ccccc1)c1ccccc1	COC(=O)C([O-])(c1ccccc1)c1ccccc1	mol31252	COC(=O)C(O)(c1ccccc1)c1ccccc1
8.8	AttenGpKa training set	0	-1	OC(c1ccccc1)(C(F)(F)F)C(F)(F)F	[O-]C(c1ccccc1)(C(F)(F)F)C(F)(F)F	mol31253	OC(c1ccccc1)(C(F)(F)F)C(F)(F)F
9.81	AttenGpKa training set	0	-1	CC(O)(O)Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	CC([O-])(O)Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	mol31254	CC(O)(O)Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
5.13	AttenGpKa training set	0	-1	CC(C)CCC1=C(O)C(=O)c2ccccc2C1=O	CC(C)CCC1=C([O-])C(=O)c2ccccc2C1=O	mol14900	CC(C)CCC1=C(O)C(=O)c2ccccc2C1=O
3.9	AttenGpKa training set	0	-1	O=NC(F)(F)C(O)(C(F)(F)F)C(F)(F)F	O=NC(F)(F)C([O-])(C(F)(F)F)C(F)(F)F	mol31255	O=NC(F)(F)C(O)(C(F)(F)F)C(F)(F)F
6.42	AttenGpKa training set	0	-1	OC(O)(C(F)(Cl)Cl)C(F)(Cl)Cl	[O-]C(O)(C(F)(Cl)Cl)C(F)(Cl)Cl	mol31256	OC(O)(C(F)(Cl)Cl)C(F)(Cl)Cl
6.82	AttenGpKa training set	0	-1	OC(C(F)=C(F)F)(C(F)(F)F)C(F)(F)F	[O-]C(C(F)=C(F)F)(C(F)(F)F)C(F)(F)F	mol31257	OC(C(F)=C(F)F)(C(F)(F)F)C(F)(F)F
8.52	AttenGpKa training set	1	0	C(=C/C=N/c1ccccc1)\C=C\[NH2+]c1ccccc1,C(=C/C=[NH+]/c1ccccc1)\C=C\Nc1ccccc1	C(=C/C=N/c1ccccc1)\C=C\Nc1ccccc1	mol15459	C(=C/C=N/c1ccccc1)\C=C\Nc1ccccc1
4.35	AttenGpKa training set	0	-1	O=C1C(O)=C(c2ccccc2)C(=O)c2ccccc21	O=C1C([O-])=C(c2ccccc2)C(=O)c2ccccc21	mol15518	O=C1C(O)=C(c2ccccc2)C(=O)c2ccccc21
7.22	AttenGpKa training set	1	0	C/C(=C\C(C)=N\c1ccccc1)[NH2+]c1ccccc1,C/C(=C\C(C)=[NH+]\c1ccccc1)Nc1ccccc1	C/C(=C\C(C)=N\c1ccccc1)Nc1ccccc1	mol31260	C/C(=C\C(C)=N\c1ccccc1)Nc1ccccc1
5.3	AttenGpKa training set	0	-1	OC(C(F)(F)F)(C(F)(F)F)C(F)(F)Cl	[O-]C(C(F)(F)F)(C(F)(F)F)C(F)(F)Cl	mol666	OC(C(F)(F)F)(C(F)(F)F)C(F)(F)Cl
11.5	AttenGpKa training set	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
3.11	AttenGpKa training set	-1	-2	O=C1O[C@H]([C@H](O)CO)C(O)=C1OS(=O)(=O)[O-],O=C1O[C@H]([C@H](O)CO)C([O-])=C1OS(=O)(=O)O,O=C1O[C@H]([C@H](O)C[O-])C(O)=C1OS(=O)(=O)O,O=C1O[C@H]([C@H]([O-])CO)C(O)=C1OS(=O)(=O)O	O=C1O[C@H]([C@H]([O-])CO)C([O-])=C1OS(=O)(=O)O,O=C1O[C@H]([C@H](O)C[O-])C(O)=C1OS(=O)(=O)[O-],O=C1O[C@H]([C@H]([O-])CO)C(O)=C1OS(=O)(=O)[O-],O=C1O[C@H]([C@H](O)CO)C([O-])=C1OS(=O)(=O)[O-],O=C1O[C@H]([C@H](O)C[O-])C([O-])=C1OS(=O)(=O)O,O=C1O[C@H]([C@H]([O-])C[O-])C(O)=C1OS(=O)(=O)O	mol31262	O=C1OC(C(O)CO)C(O)=C1OS(=O)(=O)O
3.4	AttenGpKa training set	-1	-2	O=C1O[C@@H]([C@H]([O-])CO)C(O)=C1OP(=O)(O)O,O=C1O[C@@H]([C@H](O)C[O-])C(O)=C1OP(=O)(O)O,O=C1O[C@@H]([C@H](O)CO)C([O-])=C1OP(=O)(O)O,O=C1O[C@@H]([C@H](O)CO)C(O)=C1OP(=O)([O-])O	O=C1O[C@@H]([C@H](O)C[O-])C(O)=C1OP(=O)([O-])O,O=C1O[C@@H]([C@H]([O-])CO)C([O-])=C1OP(=O)(O)O,O=C1O[C@@H]([C@H]([O-])CO)C(O)=C1OP(=O)([O-])O,O=C1O[C@@H]([C@H](O)CO)C(O)=C1OP(=O)([O-])[O-],O=C1O[C@@H]([C@H]([O-])C[O-])C(O)=C1OP(=O)(O)O,O=C1O[C@@H]([C@H](O)CO)C([O-])=C1OP(=O)([O-])O,O=C1O[C@@H]([C@H](O)C[O-])C([O-])=C1OP(=O)(O)O	mol31263	O=C1OC(C(O)CO)C(O)=C1OP(=O)(O)O
11.7	AttenGpKa training set	-2	-3	O=C1c2ccccc2C(S(=O)(=O)[O-])=CC1([O-])O,O=C1c2ccccc2C(S(=O)(=O)O)=CC1([O-])[O-]	O=C1c2ccccc2C(S(=O)(=O)[O-])=CC1([O-])[O-]	mol31264	O=C1c2ccccc2C(S(=O)(=O)O)=CC1(O)O
13.5	AttenGpKa training set	-1	-2	[O-][C@@H]1[C@H]2O[C@@H]3O[C@H]([C@@H]2O)[C@](O)(C(F)(F)F)[C@H]1O3,[O-][C@]1(C(F)(F)F)[C@@H]2O[C@H]3O[C@@H]([C@H]2O)[C@@H](O)[C@@H]1O3	[O-][C@@H]1[C@@H]2O[C@@H]3O[C@H]1[C@](O)(C(F)(F)F)[C@@H](O3)[C@@H]2[O-],[O-][C@@H]1[C@H]2O[C@@H]3O[C@H]([C@@H]2O)[C@]([O-])(C(F)(F)F)[C@H]1O3	mol31265	OC1C2OC3OC1C(O)(C(F)(F)F)C(O3)C2O
4.96	AttenGpKa training set	0	-1	CC(C)[C@@H](O)CC1=C(O)C(=O)c2ccccc2C1=O	CC(C)[C@@H]([O-])CC1=C(O)C(=O)c2ccccc2C1=O,CC(C)[C@@H](O)[CH-]C1=C(O)C(=O)c2ccccc2C1=O,CC(C)[C@@H](O)CC1=C([O-])C(=O)c2ccccc2C1=O	mol31269	CC(C)C(O)CC1=C(O)C(=O)c2ccccc2C1=O
12.1	AttenGpKa training set	0	-1	OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CO	[O-]CC(F)(F)C(F)(F)C(F)(F)C(F)(F)CO	mol9685	OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CO
12.8	AttenGpKa training set	0	-1	OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CO	[O-]CC(F)(F)C(F)(F)C(F)(F)C(F)(F)CO	mol9685	OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CO
3.9	AttenGpKa training set	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
4.9	AttenGpKa training set	0	-1	O=C1C(O)=C(Cc2ccccc2)C(=O)c2ccccc21	O=C1C([O-])=C(Cc2ccccc2)C(=O)c2ccccc21	mol14667	O=C1C(O)=C(Cc2ccccc2)C(=O)c2ccccc21
4.2	AttenGpKa training set	0	-1	O=C1CCC(O)=C1Cc1ccc(Br)cc1	O=C1CCC([O-])=C1Cc1ccc(Br)cc1	mol21254	O=C1CCC(O)=C1Cc1ccc(Br)cc1
3.96	AttenGpKa training set	0	-1	O=C1C=C(O)[C@@H](Cc2ccc(Br)cc2)C1	O=C1C=C([O-])[C@@H](Cc2ccc(Br)cc2)C1,O=C1C=C(O)[C@@H](Cc2ccc(Br)cc2)[CH-]1,O=C1C=C(O)[C-](Cc2ccc(Br)cc2)C1	mol31271	O=C1C=C(O)C(Cc2ccc(Br)cc2)C1
10.4	AttenGpKa training set	0	-1	CC1(C)OC(O)(c2ccc([N+](=O)[O-])cc2)OC1(C)C	CC1(C)OC([O-])(c2ccc([N+](=O)[O-])cc2)OC1(C)C	mol31272	CC1(C)OC(O)(c2ccc([N+](=O)[O-])cc2)OC1(C)C
9.51	AttenGpKa training set	0	-1	OC(O)(c1cccc(Br)c1)C(F)(F)F	[O-]C(O)(c1cccc(Br)c1)C(F)(F)F	mol31275	OC(O)(c1cccc(Br)c1)C(F)(F)F
4.68	AttenGpKa training set	0	-1	O=c1c(Br)cccc(Br)c1O	O=c1c(Br)cccc(Br)c1[O-]	mol10038	O=c1c(Br)cccc(Br)c1O
5.18	AttenGpKa training set	0	-1	O=c1ccc(Br)cc(Br)c1O	O=c1ccc(Br)cc(Br)c1[O-]	mol10037	O=c1ccc(Br)cc(Br)c1O
2.17	AttenGpKa training set	0	-1	O=C(C1=C(O)C(=O)c2ccccc2C1=O)c1ccccc1	O=C(C1=C([O-])C(=O)c2ccccc2C1=O)c1ccccc1	mol15422	O=C(C1=C(O)C(=O)c2ccccc2C1=O)c1ccccc1
4.24	AttenGpKa training set	0	-1	CC1=C(O)[C@H](Cc2ccc(Br)cc2)CC1=O	CC1=C([O-])[C@H](Cc2ccc(Br)cc2)CC1=O,CC1=C(O)[C@H](Cc2ccc(Br)cc2)[CH-]C1=O,CC1=C(O)[C-](Cc2ccc(Br)cc2)CC1=O	mol31278	CC1=C(O)C(Cc2ccc(Br)cc2)CC1=O
5.1	AttenGpKa training set	0	-1	OC(C(F)(F)F)(C(F)(F)F)C(Cl)(Cl)Cl	[O-]C(C(F)(F)F)(C(F)(F)F)C(Cl)(Cl)Cl	mol9257	OC(C(F)(F)F)(C(F)(F)F)C(Cl)(Cl)Cl
11.65	AttenGpKa training set	-2	-3	O=C1c2ccc([S@](=O)O)cc2-c2ccccc2C1([O-])[O-],O=C1c2ccc([S@](=O)[O-])cc2-c2ccccc2C1([O-])O	O=C1c2ccc([S@](=O)[O-])cc2-c2ccccc2C1([O-])[O-]	mol31282	O=C1c2ccc(S(=O)O)cc2-c2ccccc2C1(O)O
9.89	AttenGpKa training set	1	0	CC1(C)CC(Nc2ccccc2)=C/C(=[NH+]/c2ccccc2)C1,CC1(C)CC([NH2+]c2ccccc2)=C/C(=N/c2ccccc2)C1	CC1(C)CC(Nc2ccccc2)=C/C(=N/c2ccccc2)C1	mol31283	CC1(C)CC(Nc2ccccc2)=C/C(=N/c2ccccc2)C1
5.59	AttenGpKa training set	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	AttenGpKa training set	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
7.69	AttenGpKa training set	0	-1	OC(O)(C(F)(F)F)C(F)(Br)Br	[O-]C(O)(C(F)(F)F)C(F)(Br)Br	mol31288	OC(O)(C(F)(F)F)C(F)(Br)Br
14.5	AttenGpKa training set	-3	-4	O=[S@@]([O-])c1ccc2c(c1)-c1ccccc1C(O)(O)C2([O-])[O-],O=[S@@]([O-])c1ccc2c(c1)-c1ccccc1C([O-])(O)C2([O-])O,O=[S@@](O)c1ccc2c(c1)-c1ccccc1C([O-])(O)C2([O-])[O-],O=[S@@](O)c1ccc2c(c1)-c1ccccc1C([O-])([O-])C2([O-])O,O=[S@@]([O-])c1ccc2c(c1)-c1ccccc1C([O-])([O-])C2(O)O	O=[S@@]([O-])c1ccc2c(c1)-c1ccccc1C([O-])(O)C2([O-])[O-],O=[S@@](O)c1ccc2c(c1)-c1ccccc1C([O-])([O-])C2([O-])[O-],O=[S@@]([O-])c1ccc2c(c1)-c1ccccc1C([O-])([O-])C2([O-])O	mol31289	O=S(O)c1ccc2c(c1)-c1ccccc1C(O)(O)C2(O)O
0.55	AttenGpKa training set	0	-1	O=S(=O)(Oc1ccccc1)C1=CC(=C(O)O)c2ccccc21	O=S(=O)(Oc1ccccc1)C1=CC(=C([O-])O)c2ccccc21	mol31291	O=S(=O)(Oc1ccccc1)C1=CC(=C(O)O)c2ccccc21
1.05	AttenGpKa training set	0	-1	O=S(=O)(Oc1ccccc1)c1cccc2c1C=CC2=C(O)O	O=S(=O)(Oc1ccccc1)c1cccc2c1C=CC2=C([O-])O	mol31292	O=S(=O)(Oc1ccccc1)c1cccc2c1C=CC2=C(O)O
3.1	AttenGpKa training set	0	-1	CC1(C)OC(=O)C(=C(O)Cc2cc(F)c(F)cc2F)C(=O)O1	CC1(C)OC(=O)C(=C([O-])Cc2cc(F)c(F)cc2F)C(=O)O1	mol31293	CC1(C)OC(=O)C(=C(O)Cc2cc(F)c(F)cc2F)C(=O)O1
6.44	AttenGpKa training set	0	-1	CC(C)c1ccc(Br)c(=O)c(O)c1Br	CC(C)c1ccc(Br)c(=O)c([O-])c1Br	mol1632	CC(C)c1ccc(Br)c(=O)c(O)c1Br
6.28	AttenGpKa training set	0	-1	CC(C)c1cc(O)c(=O)c(Br)cc1Br	CC(C)c1cc([O-])c(=O)c(Br)cc1Br	mol2198	CC(C)c1cc(O)c(=O)c(Br)cc1Br
6.55	AttenGpKa training set	0	-1	CC(C)c1cc(Br)cc(Br)c(O)c1=O	CC(C)c1cc(Br)cc(Br)c([O-])c1=O	mol31295	CC(C)c1cc(Br)cc(Br)c(O)c1=O
8.27	AttenGpKa training set	0	-1	CC(O)(Oc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1	CC([O-])(Oc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1	mol31296	CC(O)(Oc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1
9.5	AttenGpKa training set	0	-1	O[C@@H]1[C@H]2O[C@@H]3O[C@H]([C@@]2(O)C(F)(F)F)[C@@](O)(C(F)(F)F)[C@H]1O3	[O-][C@]1(C(F)(F)F)[C@@H]2O[C@@H]3O[C@H]1[C@@](O)(C(F)(F)F)[C@@H](O3)[C@@H]2O,[O-][C@@H]1[C@H]2O[C@@H]3O[C@H]([C@@]2(O)C(F)(F)F)[C@@](O)(C(F)(F)F)[C@H]1O3	mol31297	OC1C2OC3OC1C(O)(C(F)(F)F)C(O3)C2(O)C(F)(F)F
7.9	AttenGpKa training set	0	-1	OC(c1c(F)c(F)c(F)c(F)c1F)(C(F)(F)F)C(F)(F)F	[O-]C(c1c(F)c(F)c(F)c(F)c1F)(C(F)(F)F)C(F)(F)F	mol31298	OC(c1c(F)c(F)c(F)c(F)c1F)(C(F)(F)F)C(F)(F)F
5.95	AttenGpKa training set	0	-1	OC(C(F)(F)F)(C(F)(F)F)C(O)(C(F)(F)F)C(F)(F)F	[O-]C(C(F)(F)F)(C(F)(F)F)C(O)(C(F)(F)F)C(F)(F)F	mol31299	OC(C(F)(F)F)(C(F)(F)F)C(O)(C(F)(F)F)C(F)(F)F
6.08	AttenGpKa training set	0	-1	COc1cc(/C=C/C(=O)c2cccc(=O)c(O)c2)cc(OC)c1OC	COc1cc(/C=C/C(=O)c2cccc(=O)c([O-])c2)cc(OC)c1OC	mol31300	COc1cc(/C=C/C(=O)c2cccc(=O)c(O)c2)cc(OC)c1OC
4.85	AttenGpKa training set	0	-1	COc1cc(/C=C/C(=O)c2ccc(O)c(=O)cc2)cc(OC)c1OC	COc1cc(/C=C/C(=O)c2ccc([O-])c(=O)cc2)cc(OC)c1OC	mol31301	COc1cc(/C=C/C(=O)c2ccc(O)c(=O)cc2)cc(OC)c1OC
1.39	AttenGpKa training set	1	0	CN(C)c1ccc(C(O)(c2ccccc2)c2ccc([NH+](C)C)cc2)cc1	CN(C)c1ccc(C(O)(c2ccccc2)c2ccc(N(C)C)cc2)cc1	mol3546	CN(C)c1ccc(C(O)(c2ccccc2)c2ccc(N(C)C)cc2)cc1
4.27	AttenGpKa training set	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
3.89	AttenGpKa training set	0	-1	O=c1cc(Br)c(O)c(Br)cc1Br	O=c1cc(Br)c([O-])c(Br)cc1Br	mol31303	O=c1cc(Br)c(O)c(Br)cc1Br
10.6	AttenGpKa training set	0	-1	OC(C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F	[O-]C(C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F	mol665	OC(C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
5.17	AttenGpKa training set	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
6.74	AttenGpKa training set	0	-1	COc1cc2c(c(OC)c1OC)-c1ccc(O)c(=O)cc1[C@@H](NC(C)=O)CC2	COc1cc2c(c(OC)c1OC)-c1ccc(O)c(=O)cc1[C@@H]([N-]C(C)=O)CC2,COc1cc2c(c(OC)c1OC)-c1ccc([O-])c(=O)cc1[C@@H](NC(C)=O)CC2	mol31306	COc1cc2c(c(OC)c1OC)-c1ccc(O)c(=O)cc1C(NC(C)=O)CC2
2.23	AttenGpKa training set	3	2	C[NH+](C)c1ccc(C(O)(c2ccc([NH+](C)C)cc2)c2ccc([NH+](C)C)cc2)cc1	CN(C)c1ccc(C(O)(c2ccc([NH+](C)C)cc2)c2ccc([NH+](C)C)cc2)cc1	mol3551	CN(C)c1ccc(C(O)(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1
7.1	AttenGpKa training set	0	-1	OC(CC(O)(C(F)(F)F)C(F)(F)F)CC(O)(C(F)(F)F)C(F)(F)F	[O-]C(CC(O)CC(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F,[O-]C(CC(O)(C(F)(F)F)C(F)(F)F)CC(O)(C(F)(F)F)C(F)(F)F	mol31307	OC(CC(O)(C(F)(F)F)C(F)(F)F)CC(O)(C(F)(F)F)C(F)(F)F
7.3	AttenGpKa training set	0	-1	O[C@]1(C(F)(F)F)[C@@H]2OC3O[C@H]1[C@](O)(C(F)(F)F)[C@@H](O3)[C@]2(O)C(F)(F)F	[O-][C@@]1(C(F)(F)F)[C@H]2OC3O[C@@H]([C@](O)(C(F)(F)F)[C@H]1O3)[C@@]2(O)C(F)(F)F	mol31308	OC1(C(F)(F)F)C2OC3OC1C(O)(C(F)(F)F)C(O3)C2(O)C(F)(F)F
9.35	AttenGpKa training set	0	-1	CC(O)(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	CC([O-])(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	mol31310	CC(O)(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
9.2	AttenGpKa training set	0	-1	OC(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)C(F)(F)F	[O-]C(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)C(F)(F)F	mol31311	OC(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)C(F)(F)F
6.22	AttenGpKa training set	0	-1	CC1(C)OC[C@H]([C@H]2OC(=O)C(O)=C2OP(=O)(N2CCOCC2)N2CCOCC2)O1	CC1(C)OC[C@H]([C@H]2OC(=O)C([O-])=C2OP(=O)(N2CCOCC2)N2CCOCC2)O1	mol31313	CC1(C)OCC(C2OC(=O)C(O)=C2OP(=O)(N2CCOCC2)N2CCOCC2)O1
8.85	AttenGpKa training set	-1	-2	[O-][C@](c1c(F)c(F)c(F)c(F)c1F)(C(F)(F)F)[C@](O)(c1c(F)c(F)c(F)c(F)c1F)C(F)(F)F	[O-][C@](c1c(F)c(F)c(F)c(F)c1F)(C(F)(F)F)[C@]([O-])(c1c(F)c(F)c(F)c(F)c1F)C(F)(F)F	mol31320	OC(c1c(F)c(F)c(F)c(F)c1F)(C(F)(F)F)C(O)(c1c(F)c(F)c(F)c(F)c1F)C(F)(F)F
11.57	AttenGpKa training set	0	-1	OO	[O-]O	mol31332	OO
11.25	AttenGpKa training set	0	-1	COO	CO[O-]	mol8900	COO
7.1	AttenGpKa training set	0	-1	O=COO	O=CO[O-]	mol710	O=COO
11.45	AttenGpKa training set	0	-1	CCOO	CCO[O-]	mol8934	CCOO
6.6	AttenGpKa training set	0	-1	O=NOO	O=NO[O-]	mol31333	O=NOO
10.7	AttenGpKa training set	0	-1	OCOO	[O-]COO,[O-]OCO	mol31334	OCOO
9.3	AttenGpKa training set	0	-1	OOCF	[O-]OCF	mol31335	OOCF
9.8	AttenGpKa training set	0	-1	[NH+]#CCO[O-],N#CCOO	N#CCO[O-],N#C[CH-]OO	mol31336	N#CCOO
11.2	AttenGpKa training set	0	-1	OOC1CC1	[O-]OC1CC1	mol31337	OOC1CC1
8.4	AttenGpKa training set	0	-1	CC(=O)OO	CC(=O)O[O-]	mol709	CC(=O)OO
11.91333333	AttenGpKa training set	0	-1	CC(C)OO	CC(C)O[O-]	mol8992	CC(C)OO
5.85	AttenGpKa training set	0	-1	O=[N+]([O-])OO	O=[N+]([O-])O[O-]	mol31338	O=[N+]([O-])OO
9.5	AttenGpKa training set	0	-1	OOCCl	[O-]OCCl	mol31339	OOCCl
10.6	AttenGpKa training set	0	-1	CC(=O)COO	CC(=O)CO[O-],CC(=O)[CH-]OO,[CH2-]C(=O)COO	mol31340	CC(=O)COO
8.1	AttenGpKa training set	0	-1	CCC(=O)OO	CCC(=O)O[O-]	mol714	CCC(=O)OO
12.88	AttenGpKa training set	0	-1	CC(C)(C)OO	CC(C)(C)O[O-]	mol9139	CC(C)(C)OO
10.9	AttenGpKa training set	-1	-2	O=C([O-])COO,O=C(O)CO[O-],O=C(O)[CH-]OO	O=C([O-])[CH-]OO,O=C(O)[CH-]O[O-],O=C([O-])CO[O-]	mol31341	O=C(O)COO
12.3	AttenGpKa training set	0	-1	CC(C)(O)OO	CC(C)(O)O[O-],CC(C)([O-])OO	mol31342	CC(C)(O)OO
9.6	AttenGpKa training set	0	-1	C[C@@H](Cl)OO	C[C@@H](Cl)O[O-]	mol31343	CC(Cl)OO
7.65	AttenGpKa training set	0	-1	OOC(F)(F)F	[O-]OC(F)(F)F	mol31344	OOC(F)(F)F
8.2	AttenGpKa training set	0	-1	CCCC(=O)OO	CCCC(=O)O[O-]	mol481	CCCC(=O)OO
12.1	AttenGpKa training set	0	-1	C[Si](C)(C)OO	C[Si](C)(C)O[O-]	mol31345	C[Si](C)(C)OO
12.3	AttenGpKa training set	0	-1	C[C@H](O)OON=O	C[C@H]([O-])OON=O	mol31346	CC(O)OON=O
8.9	AttenGpKa training set	0	-1	OOc1ccccc1	[O-]Oc1ccccc1	mol31347	OOc1ccccc1
9.4	AttenGpKa training set	-1	-2	O=S(=O)(O)O[O-],O=S(=O)([O-])OO	O=S(=O)([O-])O[O-]	mol31348	O=S(=O)(O)OO
4.85	AttenGpKa training set	-1	-2	O=P(O)(O)O[O-],O=P([O-])(O)OO	O=P([O-])([O-])OO,O=P([O-])(O)O[O-]	mol31349	O=P(O)(O)OO
9.0	AttenGpKa training set	0	-1	OOC(Cl)Cl	[O-]OC(Cl)Cl	mol31350	OOC(Cl)Cl
11.4	AttenGpKa training set	0	-1	C[C@@]1(OO)CCCO1	C[C@@]1(O[O-])CCCO1	mol31351	CC1(OO)CCCO1
11.8	AttenGpKa training set	0	-1	CC(C)(O)OON=O	CC(C)([O-])OON=O	mol31352	CC(C)(O)OON=O
12.75	AttenGpKa training set	0	-1	CC(C)(CCl)OO	CC(C)(CCl)O[O-]	mol31353	CC(C)(CCl)OO
11.0	AttenGpKa training set	0	-1	OOCc1ccccc1	[O-]OCc1ccccc1	mol31354	OOCc1ccccc1
9.0	AttenGpKa training set	0	-1	Cc1ccc(OO)cc1	Cc1ccc(O[O-])cc1	mol31355	Cc1ccc(OO)cc1
9.4	AttenGpKa training set	0	-1	OOCBr	[O-]OCBr	mol31356	OOCBr
9.8	AttenGpKa training set	-1	-2	O=C([O-])[C@@H](Cl)OO,O=C(O)[C@@H](Cl)O[O-],O=C(O)[C-](Cl)OO	O=C(O)[C-](Cl)O[O-],O=C([O-])[C-](Cl)OO,O=C([O-])[C@@H](Cl)O[O-]	mol31357	O=C(O)C(Cl)OO
9.0	AttenGpKa training set	0	-1	OOc1ccc(O)cc1	[O-]Oc1ccc(O)cc1,[O-]c1ccc(OO)cc1	mol31358	OOc1ccc(O)cc1
9.0	AttenGpKa training set	0	-1	CC(Cl)(Cl)OO	CC(Cl)(Cl)O[O-]	mol31359	CC(Cl)(Cl)OO
8.5	AttenGpKa training set	0	-1	N#Cc1ccc(OO)cc1,[NH+]#Cc1ccc(O[O-])cc1	N#Cc1ccc(O[O-])cc1	mol31360	N#Cc1ccc(OO)cc1
8.2	AttenGpKa training set	0	-1	O=C(OO)c1ccccc1	O=C(O[O-])c1ccccc1	mol12938	O=C(OO)c1ccccc1
8.9	AttenGpKa training set	0	-1	C#CC(Cl)(Cl)OO	C#CC(Cl)(Cl)O[O-]	mol31361	C#CC(Cl)(Cl)OO
8.8	AttenGpKa training set	0	-1	OOc1ccc(Cl)cc1	[O-]Oc1ccc(Cl)cc1	mol31362	OOc1ccc(Cl)cc1
12.8	AttenGpKa training set	0	-1	CC[C@](C)(CC(C)C)OO	CC[C@](C)(CC(C)C)O[O-]	mol31363	CCC(C)(CC(C)C)OO
8.7	AttenGpKa training set	0	-1	OOC(Cl)(Cl)Cl	[O-]OC(Cl)(Cl)Cl	mol31364	OOC(Cl)(Cl)Cl
8.9	AttenGpKa training set	0	-1	OO[C@H](Cl)C(F)(F)F	[O-]O[C@H](Cl)C(F)(F)F	mol31365	OOC(Cl)C(F)(F)F
12.465	AttenGpKa training set	0	-1	CC(C)(OO)c1ccccc1	CC(C)(O[O-])c1ccccc1	mol14100	CC(C)(OO)c1ccccc1
8.8	AttenGpKa training set	-1	-2	O=C([O-])c1ccc(OO)cc1,O=C(O)c1ccc(O[O-])cc1	O=C([O-])c1ccc(O[O-])cc1	mol31366	O=C(O)c1ccc(OO)cc1
9.6	AttenGpKa training set	-1	-2	O=C(O)C(Cl)(Cl)O[O-],O=C([O-])C(Cl)(Cl)OO	O=C([O-])C(Cl)(Cl)O[O-]	mol31367	O=C(O)C(Cl)(Cl)OO
7.9	AttenGpKa training set	0	-1	OOc1cccc2ccccc12	[O-]Oc1cccc2ccccc12	mol31368	OOc1cccc2ccccc12
8.1	AttenGpKa training set	0	-1	OOc1ccc2ccccc2c1	[O-]Oc1ccc2ccccc2c1	mol31369	OOc1ccc2ccccc2c1
12.8	AttenGpKa training set	0	-1	CC(C)(Cc1ccccc1)OO	CC(C)(Cc1ccccc1)O[O-]	mol31371	CC(C)(Cc1ccccc1)OO
7.8	AttenGpKa training set	0	-1	COc1ccc(C(=O)OO)cc1	COc1ccc(C(=O)O[O-])cc1	mol31372	COc1ccc(C(=O)OO)cc1
10.9	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(COO)cc1	O=[N+]([O-])c1ccc(CO[O-])cc1	mol31373	O=[N+]([O-])c1ccc(COO)cc1
7.4	AttenGpKa training set	0	-1	O=C(OO)c1cccc(Cl)c1	O=C(O[O-])c1cccc(Cl)c1	mol10072	O=C(OO)c1cccc(Cl)c1
7.1	AttenGpKa training set	0	-1	O=C(OO)c1ccc([N+](=O)[O-])cc1	O=C(O[O-])c1ccc([N+](=O)[O-])cc1	mol31374	O=C(OO)c1ccc([N+](=O)[O-])cc1
8.1	AttenGpKa training set	0	-1	OOc1ccc(-c2ccccc2)cc1	[O-]Oc1ccc(-c2ccccc2)cc1	mol31375	OOc1ccc(-c2ccccc2)cc1
-0.2	AttenGpKa training set	0	-1	O=P(O)(O)OOP(=O)(O)O	O=P([O-])(O)OOP(=O)(O)O	mol31376	O=P(O)(O)OOP(=O)(O)O
0.52	AttenGpKa training set	0	-1	O=P(O)(O)OOP(=O)(O)O	O=P([O-])(O)OOP(=O)(O)O	mol31376	O=P(O)(O)OOP(=O)(O)O
5.18	AttenGpKa training set	-3	-4	O=P([O-])([O-])OOP(=O)([O-])O	O=P([O-])([O-])OOP(=O)([O-])[O-]	mol31376	O=P(O)(O)OOP(=O)(O)O
7.67	AttenGpKa training set	-2	-3	O=P([O-])([O-])OOP(=O)(O)O,O=P([O-])(O)OOP(=O)([O-])O	O=P([O-])([O-])OOP(=O)([O-])O	mol31376	O=P(O)(O)OOP(=O)(O)O
10.5	AttenGpKa training set	0	-1	OOC(c1ccccc1)c1ccccc1	[O-]OC(c1ccccc1)c1ccccc1	mol31377	OOC(c1ccccc1)c1ccccc1
7.9	AttenGpKa training set	0	-1	OOc1c2ccccc2cc2ccccc12	[O-]Oc1c2ccccc2cc2ccccc12	mol31378	OOc1c2ccccc2cc2ccccc12
12.49	AttenGpKa training set	0	-1	CC(OO)(c1ccccc1)c1ccccc1	CC(O[O-])(c1ccccc1)c1ccccc1	mol31379	CC(OO)(c1ccccc1)c1ccccc1
12.57	AttenGpKa training set	0	-1	CCC(OO)(c1ccccc1)c1ccccc1	CCC(O[O-])(c1ccccc1)c1ccccc1	mol31380	CCC(OO)(c1ccccc1)c1ccccc1
9.0	AttenGpKa training set	0	-1	OOC(Cl)(Cl)C(Cl)(Cl)Cl	[O-]OC(Cl)(Cl)C(Cl)(Cl)Cl	mol31381	OOC(Cl)(Cl)C(Cl)(Cl)Cl
12.4	AttenGpKa training set	0	-1	COC(=O)C(OO)(c1ccccc1)c1ccccc1	COC(=O)C(O[O-])(c1ccccc1)c1ccccc1	mol31382	COC(=O)C(OO)(c1ccccc1)c1ccccc1
12.51	AttenGpKa training set	0	-1	OOC(c1ccccc1)(c1ccccc1)c1ccccc1	[O-]OC(c1ccccc1)(c1ccccc1)c1ccccc1	mol31383	OOC(c1ccccc1)(c1ccccc1)c1ccccc1
8.9	AttenGpKa training set	0	-1	OOC(Br)(Br)Br	[O-]OC(Br)(Br)Br	mol31384	OOC(Br)(Br)Br
10.6	AttenGpKa training set	0	-1	OO[Si](c1ccccc1)(c1ccccc1)c1ccccc1	[O-]O[Si](c1ccccc1)(c1ccccc1)c1ccccc1	mol31385	OO[Si](c1ccccc1)(c1ccccc1)c1ccccc1
8.65	AttenGpKa training set	0	-1	O=CNO	O=CN[O-]	mol669	O=CNO
2.15	AttenGpKa training set	1	0	CC(=O)O[NH3+],CC(=[OH+])ON	CC(=O)ON	mol31386	CC(=O)ON
9.36	AttenGpKa training set	0	-1	CC(=O)NO	CC(=O)N[O-]	mol8953	CC(=O)NO
2.375	AttenGpKa training set	2	1	NC(=[OH+])O[NH3+]	NOC(N)=[OH+],NC(=O)O[NH3+]	mol31387	NOC(N)=O
10.375	AttenGpKa training set	0	-1	NC(=O)NO	NC(=O)N[O-]	mol17441	NC(=O)NO
8.85	AttenGpKa training set	0	-1	CC(=O)N(C)O	CC(=O)N(C)[O-]	mol15890	CC(=O)N(C)O
9.46	AttenGpKa training set	0	-1	CCC(=O)NO	CCC(=O)N[O-]	mol9059	CCC(=O)NO
9.79	AttenGpKa training set	0	-1	CN(O)C(N)=O	CN([O-])C(N)=O	mol17444	CN(O)C(N)=O
9.32	AttenGpKa training set	0	-1	NCC(=O)NO,[NH3+]CC(=O)N[O-]	NCC(=O)N[O-]	mol8958	NCC(=O)NO
7.7	AttenGpKa training set	1	0	[NH3+]CC(=O)NO	NCC(=O)NO,[NH3+]CC(=O)N[O-]	mol8958	NCC(=O)NO
8.9	AttenGpKa training set	0	-1	C/C=C/C(=O)NO	C/C=C/C(=O)N[O-]	mol9209	C/C=C/C(=O)NO
9.0	AttenGpKa training set	0	-1	CC(C)C(=O)NO	CC(C)C(=O)[N-]O,CC(C)C(=O)N[O-]	mol31388	CC(C)C(=O)NO
9.48	AttenGpKa training set	0	-1	CCCC(=O)NO	CCCC(=O)N[O-]	mol696	CCCC(=O)NO
8.38	AttenGpKa training set	1	0	[NH3+]CCC(=O)NO	NCCC(=O)NO,[NH3+]CCC(=O)N[O-]	mol9070	NCCC(=O)NO
9.59	AttenGpKa training set	0	-1	NCCC(=O)NO,[NH3+]CCC(=O)N[O-]	NCCC(=O)N[O-]	mol9070	NCCC(=O)NO
7.195	AttenGpKa training set	1	0	C[C@H]([NH3+])C(=O)NO	C[C@H]([NH3+])C(=O)N[O-],C[C@H](N)C(=O)NO	mol9069	CC(N)C(=O)NO
9.255	AttenGpKa training set	0	-1	C[C@H]([NH3+])C(=O)N[O-],C[C@H](N)C(=O)NO	C[C@H](N)C(=O)N[O-]	mol9069	CC(N)C(=O)NO
7.62	AttenGpKa training set	1	0	CNCC(=[OH+])NO,C[NH2+]CC(=O)NO	CNCC(=O)NO,C[NH2+]CC(=O)N[O-]	mol31389	CNCC(=O)NO
9.2	AttenGpKa training set	0	-1	CNCC(=O)NO,C[NH2+]CC(=O)N[O-]	CNCC(=O)[N-]O,CNCC(=O)N[O-]	mol31389	CNCC(=O)NO
9.3	AttenGpKa training set	0	-1	C[C@@H](O)C(=O)NO	C[C@@H](O)C(=O)N[O-]	mol9061	CC(O)C(=O)NO
8.4	AttenGpKa training set	0	-1	O=C(CCl)NO	O=C(CCl)N[O-]	mol1990	O=C(CCl)NO
5.595	AttenGpKa training set	0	-1	O=C1CCC(=O)N1O	O=C1CCC(=O)N1[O-]	mol9173	O=C1CCC(=O)N1O
9.15	AttenGpKa training set	0	-1	O=C1CCCCN1O	O=C1CCCCN1[O-]	mol31390	O=C1CCCCN1O
9.37	AttenGpKa training set	0	-1	CCCCC(=O)NO	CCCCC(=O)N[O-]	mol9456	CCCCC(=O)NO
7.16	AttenGpKa training set	1	0	C[C@@H](N)C(=[OH+])N(C)O,C[C@@H]([NH3+])C(=O)N(C)O	C[C@@H]([NH3+])C(=O)N(C)[O-],C[C@@H](N)C(=O)N(C)O	mol31391	CC(N)C(=O)N(C)O
8.12	AttenGpKa training set	1	0	CN(O)C(=[OH+])CCN,CN(O)C(=O)CC[NH3+]	CN(O)C(=O)CCN,CN([O-])C(=O)CC[NH3+]	mol31392	CN(O)C(=O)CCN
9.88	AttenGpKa training set	0	-1	CN(O)C(=O)CCN,CN([O-])C(=O)CC[NH3+]	CN([O-])C(=O)CCN	mol31392	CN(O)C(=O)CCN
6.55	AttenGpKa training set	0	-1	O=C(NO)C(=O)NO	O=C(N[O-])C(=O)NO	mol8949	O=C(NO)C(=O)NO
8.63	AttenGpKa training set	-1	-2	O=C(N[O-])C(=O)NO	O=C(N[O-])C(=O)N[O-]	mol8949	O=C(NO)C(=O)NO
6.775	AttenGpKa training set	1	0	N[C@@H](C[OH2+])C(=O)NO,[NH3+][C@@H](CO)C(=O)NO,N[C@@H](CO)C(=[OH+])NO	[NH3+][C@@H](CO)C(=O)N[O-],N[C@@H](CO)C(=O)NO	mol31393	NC(CO)C(=O)NO
8.97	AttenGpKa training set	0	-1	[NH3+][C@@H](CO)C(=O)N[O-],N[C@@H](CO)C(=O)NO	N[C@@H](CO)C(=O)N[O-],N[C@@H](CO)C(=O)[N-]O,N[C@@H](C[O-])C(=O)NO	mol31393	NC(CO)C(=O)NO
8.45	AttenGpKa training set	0	-1	O=C(NO)c1ccco1	O=C([N-]O)c1ccco1,O=C(N[O-])c1ccco1	mol31394	O=C(NO)c1ccco1
3.76	AttenGpKa training set	1	0	ONC(=[OH+])c1c[nH]cn1,O=C(NO)c1c[nH]c[nH+]1	O=C(N[O-])c1c[nH]c[nH+]1,O=C(NO)c1c[nH]cn1	mol31395	O=C(NO)c1c[nH]cn1
8.82	AttenGpKa training set	0	-1	O=C(N[O-])c1c[nH]c[nH+]1,O=C(NO)c1c[nH]cn1	O=C([N-]O)c1c[nH]cn1,O=C(NO)c1c[n-]cn1,O=C(N[O-])c1c[nH]cn1	mol31395	O=C(NO)c1c[nH]cn1
7.6	AttenGpKa training set	0	-1	O=C1CCCC(=O)N1O	O=C1CCCC(=O)N1[O-]	mol9397	O=C1CCCC(=O)N1O
9.7	AttenGpKa training set	0	-1	CCCCCC(=O)NO	CCCCCC(=O)N[O-]	mol678	CCCCCC(=O)NO
7.31	AttenGpKa training set	1	0	CCC[C@H]([NH3+])C(=O)NO,CCC[C@H](N)C(=[OH+])NO	CCC[C@H](N)C(=O)NO,CCC[C@H]([NH3+])C(=O)N[O-]	mol31396	CCCC(N)C(=O)NO
9.53	AttenGpKa training set	0	-1	CCC[C@H](N)C(=O)NO,CCC[C@H]([NH3+])C(=O)N[O-]	CCC[C@H](N)C(=O)N[O-],CCC[C@H](N)C(=O)[N-]O	mol31396	CCCC(N)C(=O)NO
9.6	AttenGpKa training set	-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
4.5	AttenGpKa training set	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
6.76	AttenGpKa training set	1	0	C[N+](C)(C)CC(=O)NO	C[N+](C)(C)CC(=O)N[O-]	mol9515	C[N+](C)(C)CC(=O)NO
8.14	AttenGpKa training set	0	-1	O=C(CC(=O)NO)NO	O=C([CH-]C(=O)NO)NO,O=C(CC(=O)NO)[N-]O,O=C(CC(=O)NO)N[O-]	mol31397	O=C(CC(=O)NO)NO
9.63	AttenGpKa training set	-1	-2	O=C([CH-]C(=O)NO)NO,O=C(CC(=O)NO)[N-]O,O=C(CC(=O)NO)N[O-]	O=C([CH-]C(=O)NO)[N-]O,O=C([CH-]C(=O)NO)N[O-],O=C(CC(=O)[N-]O)[N-]O,O=C(CC(=O)N[O-])N[O-],O=C(CC(=O)N[O-])[N-]O,O=C(CC(=O)NO)[N-][O-]	mol31397	O=C(CC(=O)NO)NO
6.73	AttenGpKa training set	1	0	C[C@@H](O)[C@H](N)C(=[OH+])NO,C[C@@H]([OH2+])[C@H](N)C(=O)NO,C[C@@H](O)[C@H]([NH3+])C(=O)NO	C[C@@H](O)[C@H](N)C(=O)NO,C[C@@H](O)[C@H]([NH3+])C(=O)N[O-]	mol31398	CC(O)C(N)C(=O)NO
8.885	AttenGpKa training set	0	-1	C[C@@H](O)[C@H](N)C(=O)NO,C[C@@H](O)[C@H]([NH3+])C(=O)N[O-]	C[C@@H](O)[C@H](N)C(=O)N[O-],C[C@@H]([O-])[C@H](N)C(=O)NO,C[C@@H](O)[C@H](N)C(=O)[N-]O	mol31398	CC(O)C(N)C(=O)NO
8.81	AttenGpKa training set	0	-1	O=C(NO)c1ccccc1	O=C(N[O-])c1ccccc1	mol475	O=C(NO)c1ccccc1
1.85	AttenGpKa training set	1	0	O=C(NO)c1cccc[nH+]1	O=C(N[O-])c1cccc[nH+]1,O=C(NO)c1ccccn1	mol9673	O=C(NO)c1ccccn1
8.29	AttenGpKa training set	0	-1	O=C(N[O-])c1cccc[nH+]1,O=C(NO)c1ccccn1	O=C(N[O-])c1ccccn1	mol9673	O=C(NO)c1ccccn1
3.08	AttenGpKa training set	1	0	O=C(NO)c1ccc[nH+]c1	O=C(N[O-])c1ccc[nH+]c1,O=C(NO)c1cccnc1	mol9674	O=C(NO)c1cccnc1
8.13	AttenGpKa training set	0	-1	O=C(N[O-])c1ccc[nH+]c1,O=C(NO)c1cccnc1	O=C(N[O-])c1cccnc1	mol9674	O=C(NO)c1cccnc1
3.22	AttenGpKa training set	1	0	O=C(NO)c1cc[nH+]cc1	O=C(N[O-])c1cc[nH+]cc1,O=C(NO)c1ccncc1	mol9675	O=C(NO)c1ccncc1
7.67	AttenGpKa training set	0	-1	O=C(N[O-])c1cc[nH+]cc1,O=C(NO)c1ccncc1	O=C(N[O-])c1ccncc1	mol9675	O=C(NO)c1ccncc1
8.1	AttenGpKa training set	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	AttenGpKa training set	0	-1	O=C(NO)c1ncccn1,O=C(N[O-])c1nccc[nH+]1	O=C(N[O-])c1ncccn1	mol9360	O=C(NO)c1ncccn1
5.06	AttenGpKa training set	1	0	CN(O)C(=[OH+])c1c[nH]cn1,CN(O)C(=O)c1c[nH]c[nH+]1	CN(O)C(=O)c1c[nH]cn1,CN([O-])C(=O)c1c[nH]c[nH+]1	mol31400	CN(O)C(=O)c1c[nH]cn1
8.57	AttenGpKa training set	0	-1	CN(O)C(=O)c1c[nH]cn1,CN([O-])C(=O)c1c[nH]c[nH+]1	CN(O)C(=O)c1c[n-]cn1,CN([O-])C(=O)c1c[nH]cn1	mol31400	CN(O)C(=O)c1c[nH]cn1
9.05	AttenGpKa training set	0	-1	O=C(Cc1c[nH]cn1)NO,O=C(Cc1c[nH]c[nH+]1)N[O-]	O=C(Cc1c[nH]cn1)N[O-],O=C([CH-]c1c[nH]cn1)NO,O=C(Cc1c[n-]cn1)NO,O=C(Cc1c[nH]cn1)[N-]O	mol31401	O=C(Cc1c[nH]cn1)NO
6.17	AttenGpKa training set	1	0	O=C(Cc1c[nH]c[nH+]1)NO,ONC(=[OH+])Cc1c[nH]cn1	O=C(Cc1c[nH]cn1)NO,O=C(Cc1c[nH]c[nH+]1)N[O-]	mol31401	O=C(Cc1c[nH]cn1)NO
9.7	AttenGpKa training set	0	-1	O=C(NO)C1CCCCC1	O=C(N[O-])C1CCCCC1	mol10253	O=C(NO)C1CCCCC1
7.38	AttenGpKa training set	1	0	CCCC[C@H]([NH3+])C(=O)NO,CCCC[C@H](N)C(=[OH+])NO	CCCC[C@H](N)C(=O)NO,CCCC[C@H]([NH3+])C(=O)N[O-]	mol31403	CCCC[C@H](N)C(=O)NO
9.17	AttenGpKa training set	0	-1	CCCC[C@H](N)C(=O)NO,CCCC[C@H]([NH3+])C(=O)N[O-]	CCCC[C@H](N)C(=O)N[O-],CCCC[C@H](N)C(=O)[N-]O	mol31403	CCCC[C@H](N)C(=O)NO
7.14	AttenGpKa training set	1	0	CC(C)C[C@H]([NH3+])C(=O)NO,CC(C)C[C@H](N)C(=[OH+])NO	CC(C)C[C@H](N)C(=O)NO,CC(C)C[C@H]([NH3+])C(=O)N[O-]	mol31404	CC(C)CC(N)C(=O)NO
9.1	AttenGpKa training set	0	-1	CC(C)C[C@H](N)C(=O)NO,CC(C)C[C@H]([NH3+])C(=O)N[O-]	CC(C)C[C@H](N)C(=O)[N-]O,CC(C)C[C@H](N)C(=O)N[O-]	mol31404	CC(C)CC(N)C(=O)NO
9.6	AttenGpKa training set	-1	-2	O=C(O)CCCC(=O)N[O-],O=C([O-])CCCC(=O)NO,O=C(O)CCCC(=O)[N-]O	O=C([O-])CCCC(=O)N[O-],O=C(O)CCCC(=O)[N-][O-],O=C([O-])CCCC(=O)[N-]O	mol31405	O=C(O)CCCC(=O)NO
4.6	AttenGpKa training set	0	-1	O=C(O)CCCC(=O)NO	O=C(O)CCCC(=O)N[O-],O=C([O-])CCCC(=O)NO,O=C(O)CCCC(=O)[N-]O	mol31405	O=C(O)CCCC(=O)NO
2.15	AttenGpKa training set	1	0	[NH3+][C@@H](CC(=O)NO)C(=O)O,N[C@@H](CC(=[OH+])NO)C(=O)O,N[C@@H](CC(=O)NO)C(O)=[OH+]	[NH3+][C@@H](CC(=O)N[O-])C(=O)O,[NH3+][C@@H](CC(=O)NO)C(=O)[O-],N[C@@H](CC(=O)NO)C(=O)O	mol31406	N[C@@H](CC(=O)NO)C(=O)O
8.22	AttenGpKa training set	0	-1	[NH3+][C@@H](CC(=O)N[O-])C(=O)O,[NH3+][C@@H](CC(=O)NO)C(=O)[O-],N[C@@H](CC(=O)NO)C(=O)O	N[C@@H](CC(=O)[N-]O)C(=O)O,N[C@@H](CC(=O)NO)C(=O)[O-],[NH3+][C@@H](CC(=O)N[O-])C(=O)[O-],N[C@@H](CC(=O)N[O-])C(=O)O	mol31406	N[C@@H](CC(=O)NO)C(=O)O
9.39	AttenGpKa training set	-1	-2	N[C@@H](CC(=O)[N-]O)C(=O)O,N[C@@H](CC(=O)NO)C(=O)[O-],[NH3+][C@@H](CC(=O)N[O-])C(=O)[O-],N[C@@H](CC(=O)N[O-])C(=O)O	N[C@@H](CC(=O)[N-][O-])C(=O)O,N[C@@H](CC(=O)[N-]O)C(=O)[O-],N[C@@H](CC(=O)N[O-])C(=O)[O-]	mol31406	N[C@@H](CC(=O)NO)C(=O)O
8.945	AttenGpKa training set	0	-1	Cc1ccc(C(=O)NO)cc1	Cc1ccc(C(=O)N[O-])cc1	mol713	Cc1ccc(C(=O)NO)cc1
8.88	AttenGpKa training set	0	-1	CONC(=O)c1ccccc1	CO[N-]C(=O)c1ccccc1	mol14207	CONC(=O)c1ccccc1
8.55	AttenGpKa training set	0	-1	Cc1ccccc1C(=O)NO	Cc1ccccc1C(=O)N[O-],Cc1ccccc1C(=O)[N-]O	mol31407	Cc1ccccc1C(=O)NO
9.19	AttenGpKa training set	0	-1	O=C(Cc1ccccc1)NO	O=C(Cc1ccccc1)N[O-]	mol2005	O=C(Cc1ccccc1)NO
8.26	AttenGpKa training set	0	-1	CC(=O)N(O)c1ccccc1	CC(=O)N([O-])c1ccccc1	mol10633	CC(=O)N(O)c1ccccc1
8.93	AttenGpKa training set	0	-1	Cc1cccc(C(=O)NO)c1	Cc1cccc(C(=O)[N-]O)c1,Cc1cccc(C(=O)N[O-])c1	mol31408	Cc1cccc(C(=O)NO)c1
8.59	AttenGpKa training set	0	-1	CN(O)C(=O)c1ccccc1	CN([O-])C(=O)c1ccccc1	mol14208	CN(O)C(=O)c1ccccc1
9.17	AttenGpKa training set	0	-1	Nc1ccccc1C(=O)NO,[NH3+]c1ccccc1C(=O)N[O-]	Nc1ccccc1C(=O)N[O-]	mol10177	Nc1ccccc1C(=O)NO
9.3	AttenGpKa training set	0	-1	[NH3+]c1ccc(C(=O)N[O-])cc1,Nc1ccc(C(=O)NO)cc1	Nc1ccc(C(=O)N[O-])cc1	mol10178	Nc1ccc(C(=O)NO)cc1
9.06	AttenGpKa training set	-1	-2	O=C(N[O-])c1ccc(O)cc1,O=C(NO)c1ccc([O-])cc1	O=C(N[O-])c1ccc([O-])cc1	mol8659	O=C(NO)c1ccc(O)cc1
9.4	AttenGpKa training set	-1	-2	O=C(N[O-])c1ccc(O)cc1,O=C(NO)c1ccc([O-])cc1	O=C(N[O-])c1ccc([O-])cc1	mol8659	O=C(NO)c1ccc(O)cc1
5.73	AttenGpKa training set	1	0	C[n+]1ccccc1C(=O)NO	C[n+]1ccccc1C(=O)N[O-]	mol10368	C[n+]1ccccc1C(=O)NO
6.62	AttenGpKa training set	1	0	C[n+]1cccc(C(=O)NO)c1	C[n+]1cccc(C(=O)N[O-])c1	mol10369	C[n+]1cccc(C(=O)NO)c1
6.14	AttenGpKa training set	1	0	C[n+]1ccc(C(=O)NO)cc1	C[n+]1ccc(C(=O)N[O-])cc1	mol10370	C[n+]1ccc(C(=O)NO)cc1
8.0	AttenGpKa training set	0	-1	O=C(NO)c1ccccc1F	O=C(N[O-])c1ccccc1F	mol10309	O=C(NO)c1ccccc1F
8.71	AttenGpKa training set	0	-1	O=C(NO)c1ccc(F)cc1	O=C(N[O-])c1ccc(F)cc1	mol10310	O=C(NO)c1ccc(F)cc1
10.35	AttenGpKa training set	-1	-2	Cc1cc(O)n([O-])c(=O)c1C,Cc1cc([O-])n(O)c(=O)c1C	Cc1cc([O-])n([O-])c(=O)c1C	mol31409	Cc1cc(O)n(O)c(=O)c1C
5.05	AttenGpKa training set	0	-1	Cc1cc(O)n(O)c(=O)c1C	Cc1cc(O)n([O-])c(=O)c1C,Cc1cc([O-])n(O)c(=O)c1C	mol31409	Cc1cc(O)n(O)c(=O)c1C
10.35	AttenGpKa training set	-1	-2	Cc1cc(=O)n(O)c([O-])c1C,Cc1cc(=O)n([O-])c(O)c1C	Cc1cc(=O)n([O-])c([O-])c1C	mol10214	Cc1cc(=O)n(O)c(O)c1C
5.05	AttenGpKa training set	0	-1	Cc1cc(=O)n(O)c(O)c1C	Cc1cc(=O)n(O)c([O-])c1C,Cc1cc(=O)n([O-])c(O)c1C	mol10214	Cc1cc(=O)n(O)c(O)c1C
7.88	AttenGpKa training set	1	0	Cn1cc[n+](CC(=O)NO)c1	Cn1cc[n+](CC(=O)N[O-])c1,Cn1cc[n+](CC(=O)[N-]O)c1,Cn1cc[n+]([CH-]C(=O)NO)c1	mol31410	Cn1cc[n+](CC(=O)NO)c1
7.93	AttenGpKa training set	2	1	NCCCC[C@@H]([NH3+])C(=[OH+])NO,[NH3+]CCCC[C@@H]([NH3+])C(=O)NO,N[C@H](CCCC[NH3+])C(=[OH+])NO	[NH3+]CCCC[C@@H]([NH3+])C(=O)N[O-],NCCCC[C@@H]([NH3+])C(=O)NO,N[C@H](CCCC[NH3+])C(=O)NO,NCCCC[C@@H](N)C(=[OH+])NO	mol31411	NCCCC[C@@H](N)C(=O)NO
6.87	AttenGpKa training set	2	1	N[C@@H](CCCC[NH3+])C(=[OH+])NO,[NH3+]CCCC[C@H]([NH3+])C(=O)NO,NCCCC[C@H]([NH3+])C(=[OH+])NO	[NH3+]CCCC[C@H]([NH3+])C(=O)N[O-],NCCCC[C@H]([NH3+])C(=O)NO,NCCCC[C@H](N)C(=[OH+])NO,N[C@@H](CCCC[NH3+])C(=O)NO	mol31412	NCCCCC(N)C(=O)NO
9.14	AttenGpKa training set	1	0	[NH3+]CCCC[C@H]([NH3+])C(=O)N[O-],NCCCC[C@H]([NH3+])C(=O)NO,NCCCC[C@H](N)C(=[OH+])NO,N[C@@H](CCCC[NH3+])C(=O)NO	NCCCC[C@H]([NH3+])C(=O)N[O-],N[C@@H](CCCC[NH3+])C(=O)N[O-],NCCCC[C@H](N)C(=O)NO	mol31412	NCCCCC(N)C(=O)NO
10.6	AttenGpKa training set	0	-1	NCCCC[C@H]([NH3+])C(=O)N[O-],N[C@@H](CCCC[NH3+])C(=O)N[O-],NCCCC[C@H](N)C(=O)NO	NCCCC[C@H](N)C(=O)N[O-],NCCCC[C@H](N)C(=O)[N-]O	mol31412	NCCCCC(N)C(=O)NO
7.9	AttenGpKa training set	2	1	[NH3+]CCCC[C@H]([NH3+])C(=O)NO	[NH3+]CCCC[C@H]([NH3+])C(=O)N[O-],NCCCC[C@H]([NH3+])C(=O)NO,N[C@@H](CCCC[NH3+])C(=O)NO	mol9835	NCCCC[C@H](N)C(=O)NO
5.1	AttenGpKa training set	0	-1	O=c1c2ccccc2ncn1O,O=c1c2ccccc2[nH+]cn1[O-]	O=c1c2ccccc2ncn1[O-]	mol31413	O=c1c2ccccc2ncn1O
8.16	AttenGpKa training set	0	-1	N#Cc1ccc(C(=O)NO)cc1	N#Cc1ccc(C(=O)N[O-])cc1	mol10494	N#Cc1ccc(C(=O)NO)cc1
8.55	AttenGpKa training set	0	-1	[NH3+][C@@H](CCC(=O)N[O-])C(=O)O,[NH3+][C@@H](CCC(=O)NO)C(=O)[O-],N[C@@H](CCC(=O)NO)C(=O)O	N[C@@H](CCC(=O)NO)C(=O)[O-],N[C@@H](CCC(=O)[N-]O)C(=O)O,[NH3+][C@@H](CCC(=O)N[O-])C(=O)[O-],N[C@@H](CCC(=O)N[O-])C(=O)O	mol31414	N[C@@H](CCC(=O)NO)C(=O)O
2.21	AttenGpKa training set	1	0	N[C@@H](CCC(=[OH+])NO)C(=O)O,N[C@@H](CCC(=O)NO)C(O)=[OH+],[NH3+][C@@H](CCC(=O)NO)C(=O)O	[NH3+][C@@H](CCC(=O)N[O-])C(=O)O,[NH3+][C@@H](CCC(=O)NO)C(=O)[O-],N[C@@H](CCC(=O)NO)C(=O)O	mol31414	N[C@@H](CCC(=O)NO)C(=O)O
9.5	AttenGpKa training set	-1	-2	N[C@@H](CCC(=O)NO)C(=O)[O-],N[C@@H](CCC(=O)[N-]O)C(=O)O,[NH3+][C@@H](CCC(=O)N[O-])C(=O)[O-],N[C@@H](CCC(=O)N[O-])C(=O)O	N[C@@H](CCC(=O)[N-][O-])C(=O)O,N[C@@H](CCC(=O)N[O-])C(=O)[O-],N[C@@H](CCC(=O)[N-]O)C(=O)[O-]	mol31414	N[C@@H](CCC(=O)NO)C(=O)O
6.21	AttenGpKa training set	0	-1	O=C1c2ccccc2C(=O)N1O	O=C1c2ccccc2C(=O)N1[O-]	mol697	O=C1c2ccccc2C(=O)N1O
9.03	AttenGpKa training set	0	-1	CSCC[C@H]([NH3+])C(=O)N[O-],CSCC[C@H](N)C(=O)NO	CSCC[C@H](N)C(=O)N[O-]	mol9512	CSCCC(N)C(=O)NO
6.77	AttenGpKa training set	1	0	CSCC[C@H]([NH3+])C(=O)NO	CSCC[C@H]([NH3+])C(=O)N[O-],CSCC[C@H](N)C(=O)NO	mol9512	CSCCC(N)C(=O)NO
8.52	AttenGpKa training set	0	-1	Cc1cccc(C(=O)N(C)O)c1	Cc1cccc(C(=O)N(C)[O-])c1	mol12656	Cc1cccc(C(=O)N(C)O)c1
8.46	AttenGpKa training set	0	-1	Cc1ccc(C(=O)N(C)O)cc1	Cc1ccc(C(=O)N(C)[O-])cc1	mol12657	Cc1ccc(C(=O)N(C)O)cc1
8.81	AttenGpKa training set	0	-1	CC(=O)N(O)c1ccc(C)cc1	CC(=O)N([O-])c1ccc(C)cc1	mol31416	CC(=O)N(O)c1ccc(C)cc1
8.9	AttenGpKa training set	0	-1	COc1ccccc1C(=O)NO	COc1ccccc1C(=O)N[O-]	mol10644	COc1ccccc1C(=O)NO
9.0	AttenGpKa training set	0	-1	COc1ccc(C(=O)NO)cc1	COc1ccc(C(=O)N[O-])cc1	mol2324	COc1ccc(C(=O)NO)cc1
5.39	AttenGpKa training set	2	1	[NH3+][C@@H](Cc1c[nH]c[nH+]1)C(=O)NO,N[C@@H](Cc1c[nH]c[nH+]1)C(=[OH+])NO,[NH3+][C@@H](Cc1c[nH]cn1)C(=[OH+])NO	N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NO,[NH3+][C@@H](Cc1c[nH]cn1)C(=O)NO,N[C@@H](Cc1c[nH]cn1)C(=[OH+])NO,[NH3+][C@@H](Cc1c[nH]c[nH+]1)C(=O)N[O-]	mol31417	N[C@@H](Cc1c[nH]cn1)C(=O)NO
7.17	AttenGpKa training set	1	0	N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NO,[NH3+][C@@H](Cc1c[nH]cn1)C(=O)NO,N[C@@H](Cc1c[nH]cn1)C(=[OH+])NO,[NH3+][C@@H](Cc1c[nH]c[nH+]1)C(=O)N[O-]	N[C@@H](Cc1c[nH]cn1)C(=O)NO,N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[O-],[NH3+][C@@H](Cc1c[nH]cn1)C(=O)N[O-]	mol31417	N[C@@H](Cc1c[nH]cn1)C(=O)NO
9.17	AttenGpKa training set	0	-1	N[C@@H](Cc1c[nH]cn1)C(=O)NO,N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[O-],[NH3+][C@@H](Cc1c[nH]cn1)C(=O)N[O-]	N[C@@H](Cc1c[n-]cn1)C(=O)NO,N[C@@H](Cc1c[nH]cn1)C(=O)N[O-],N[C@@H](Cc1c[nH]cn1)C(=O)[N-]O	mol31417	N[C@@H](Cc1c[nH]cn1)C(=O)NO
8.36	AttenGpKa training set	0	-1	O=C(NO)c1cccc(Cl)c1	O=C(N[O-])c1cccc(Cl)c1,O=C([N-]O)c1cccc(Cl)c1	mol31418	O=C(NO)c1cccc(Cl)c1
8.58	AttenGpKa training set	0	-1	O=C(NO)c1ccc(Cl)cc1	O=C(N[O-])c1ccc(Cl)cc1	mol2321	O=C(NO)c1ccc(Cl)cc1
7.85	AttenGpKa training set	0	-1	O=C(NO)c1ccccc1Cl	O=C(N[O-])c1ccccc1Cl	mol10306	O=C(NO)c1ccccc1Cl
9.34	AttenGpKa training set	0	-1	O=S(=O)(NO)c1ccccc1	O=S(=O)([N-]O)c1ccccc1,O=S(=O)(N[O-])c1ccccc1	mol31419	O=S(=O)(NO)c1ccccc1
5.0	AttenGpKa training set	0	-1	Cc1[nH+]c2ccccc2c(=O)n1[O-],Cc1nc2ccccc2c(=O)n1O	Cc1nc2ccccc2c(=O)n1[O-]	mol31420	Cc1nc2ccccc2c(=O)n1O
8.255	AttenGpKa training set	0	-1	C#Cc1ccc(N(O)C(C)=O)cc1	C#Cc1ccc(N([O-])C(C)=O)cc1	mol31421	C#Cc1ccc(N(O)C(C)=O)cc1
9.05	AttenGpKa training set	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
6.9	AttenGpKa training set	1	0	[NH3+][C@@H](Cc1ccccc1)C(=O)NO,N[C@@H](Cc1ccccc1)C(=[OH+])NO	[NH3+][C@@H](Cc1ccccc1)C(=O)N[O-],N[C@@H](Cc1ccccc1)C(=O)NO	mol31423	NC(Cc1ccccc1)C(=O)NO
9.05	AttenGpKa training set	0	-1	[NH3+][C@@H](Cc1ccccc1)C(=O)N[O-],N[C@@H](Cc1ccccc1)C(=O)NO	N[C@@H](Cc1ccccc1)C(=O)N[O-],N[C@@H](Cc1ccccc1)C(=O)[N-]O	mol31423	NC(Cc1ccccc1)C(=O)NO
9.4	AttenGpKa training set	-1	-2	O=C(O)c1ccccc1C(=O)N[O-],O=C([O-])c1ccccc1C(=O)NO,O=C(O)c1ccccc1C(=O)[N-]O	O=C(O)c1ccccc1C(=O)[N-][O-],O=C([O-])c1ccccc1C(=O)[N-]O,O=C([O-])c1ccccc1C(=O)N[O-]	mol31424	O=C(O)c1ccccc1C(=O)NO
9.0	AttenGpKa training set	0	-1	O=C(NO)[C@H](CO)c1ccccc1	O=C(N[O-])[C@H](CO)c1ccccc1	mol11050	O=C(NO)C(CO)c1ccccc1
8.715	AttenGpKa training set	0	-1	COc1ccc(C(=O)N(C)O)cc1	COc1ccc(C(=O)N(C)[O-])cc1	mol31425	COc1ccc(C(=O)N(C)O)cc1
8.135	AttenGpKa training set	0	-1	O=C(NO)c1cccc([N+](=O)[O-])c1	O=C(N[O-])c1cccc([N+](=O)[O-])c1	mol693	O=C(NO)c1cccc([N+](=O)[O-])c1
7.97	AttenGpKa training set	0	-1	O=C(NO)c1ccc([N+](=O)[O-])cc1	O=C(N[O-])c1ccc([N+](=O)[O-])cc1	mol2325	O=C(NO)c1ccc([N+](=O)[O-])cc1
8.2	AttenGpKa training set	0	-1	O=C(NO)c1ccccc1[N+](=O)[O-]	O=C(N[O-])c1ccccc1[N+](=O)[O-]	mol10118	O=C(NO)c1ccccc1[N+](=O)[O-]
8.17	AttenGpKa training set	0	-1	CN(O)C(=O)c1ccc(Cl)cc1	CN([O-])C(=O)c1ccc(Cl)cc1	mol31426	CN(O)C(=O)c1ccc(Cl)cc1
8.37	AttenGpKa training set	0	-1	CC(=O)N(O)c1ccc(Cl)cc1	CC(=O)N([O-])c1ccc(Cl)cc1	mol31427	CC(=O)N(O)c1ccc(Cl)cc1
8.8	AttenGpKa training set	-1	-2	O=C(NO)c1nc[n-]c1C(=O)NO,O=C(NO)c1nc[nH]c1C(=O)[N-]O,O=C([N-]O)c1nc[nH]c1C(=O)NO,O=C(N[O-])c1nc[nH]c1C(=O)NO,O=C(NO)c1nc[nH]c1C(=O)N[O-],O=C(N[O-])c1[nH]c[nH+]c1C(=O)N[O-]	O=C(N[O-])c1nc[nH]c1C(=O)[N-]O,O=C(NO)c1nc[n-]c1C(=O)N[O-],O=C([N-]O)c1nc[nH]c1C(=O)N[O-],O=C(N[O-])c1nc[n-]c1C(=O)NO,O=C(NO)c1nc[n-]c1C(=O)[N-]O,O=C(NO)c1nc[nH]c1C(=O)[N-][O-],O=C(N[O-])c1nc[nH]c1C(=O)N[O-],O=C([N-]O)c1nc[n-]c1C(=O)NO,O=C([N-][O-])c1nc[nH]c1C(=O)NO,O=C([N-]O)c1nc[nH]c1C(=O)[N-]O	mol31428	O=C(NO)c1nc[nH]c1C(=O)NO
10.8	AttenGpKa training set	-2	-3	O=C(N[O-])c1nc[nH]c1C(=O)[N-]O,O=C(NO)c1nc[n-]c1C(=O)N[O-],O=C([N-]O)c1nc[nH]c1C(=O)N[O-],O=C(N[O-])c1nc[n-]c1C(=O)NO,O=C(NO)c1nc[n-]c1C(=O)[N-]O,O=C(NO)c1nc[nH]c1C(=O)[N-][O-],O=C(N[O-])c1nc[nH]c1C(=O)N[O-],O=C([N-]O)c1nc[n-]c1C(=O)NO,O=C([N-][O-])c1nc[nH]c1C(=O)NO,O=C([N-]O)c1nc[nH]c1C(=O)[N-]O	O=C(N[O-])c1nc[nH]c1C(=O)[N-][O-],O=C([N-][O-])c1nc[nH]c1C(=O)[N-]O,O=C([N-][O-])c1nc[n-]c1C(=O)NO,O=C([N-]O)c1nc[n-]c1C(=O)[N-]O,O=C(N[O-])c1nc[n-]c1C(=O)N[O-],O=C(N[O-])c1nc[n-]c1C(=O)[N-]O,O=C([N-][O-])c1nc[nH]c1C(=O)N[O-],O=C([N-]O)c1nc[nH]c1C(=O)[N-][O-],O=C(NO)c1nc[n-]c1C(=O)[N-][O-],O=C([N-]O)c1nc[n-]c1C(=O)N[O-]	mol31428	O=C(NO)c1nc[nH]c1C(=O)NO
9.4	AttenGpKa training set	0	-1	Cc1ccc(S(=O)(=O)NO)cc1	Cc1ccc(S(=O)(=O)N[O-])cc1,Cc1ccc(S(=O)(=O)[N-]O)cc1	mol31429	Cc1ccc(S(=O)(=O)NO)cc1
7.75	AttenGpKa training set	0	-1	O=C(NO)c1cccc2ccccc12	O=C(N[O-])c1cccc2ccccc12	mol11552	O=C(NO)c1cccc2ccccc12
9.75	AttenGpKa training set	-1	-2	O=C([O-])[C@H]1CCCC[C@H]1C(=O)NO,O=C(O)[C@H]1CCCC[C@H]1C(=O)N[O-],O=C(O)[C@H]1CCCC[C@H]1C(=O)[N-]O	O=C([O-])[C@H]1CCCC[C@H]1C(=O)N[O-],O=C([O-])[C@H]1CCCC[C@H]1C(=O)[N-]O,O=C(O)[C@H]1CCCC[C@H]1C(=O)[N-][O-]	mol31430	O=C(O)[C@H]1CCCC[C@H]1C(=O)NO
6.88	AttenGpKa training set	2	1	NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)NO,NC(=[NH2+])NCCC[C@H](N)C(=[OH+])NO,N=C(N)NCCC[C@H]([NH3+])C(=[OH+])NO	N=C(N)NCCC[C@H]([NH3+])C(=O)NO,NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[O-],NC(=[NH2+])NCCC[C@H](N)C(=O)NO,N=C(N)NCCC[C@H](N)C(=[OH+])NO	mol31431	N=C(N)NCCC[C@H](N)C(=O)NO
8.83	AttenGpKa training set	1	0	N=C(N)NCCC[C@H]([NH3+])C(=O)NO,NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[O-],NC(=[NH2+])NCCC[C@H](N)C(=O)NO,N=C(N)NCCC[C@H](N)C(=[OH+])NO	N=C(N)NCCC[C@H]([NH3+])C(=O)N[O-],NC(=[NH2+])NCCC[C@H](N)C(=O)N[O-],N=C(N)NCCC[C@H](N)C(=O)NO	mol31431	N=C(N)NCCC[C@H](N)C(=O)NO
13.23	AttenGpKa training set	-1	-2	N=C(N)[N-]CCC[C@H](N)C(=O)NO,N=C([NH-])NCCC[C@H](N)C(=O)NO,N=C(N)NCCC[C@H](N)C(=O)[N-]O,N=C(N)NCCC[C@H](N)C(=O)N[O-],[N-]=C(N)NCCC[C@H](N)C(=O)NO	N=C([NH-])[N-]CCC[C@H](N)C(=O)NO,N=C([NH-])NCCC[C@H](N)C(=O)[N-]O,N=C(N)[N-]CCC[C@H](N)C(=O)[N-]O,[N-]=C(N)[N-]CCC[C@H](N)C(=O)NO,[N-]=C([NH-])NCCC[C@H](N)C(=O)NO,[N-]=C(N)NCCC[C@H](N)C(=O)N[O-],N=C(N)NCCC[C@H](N)C(=O)[N-][O-],N=C(N)[N-]CCC[C@H](N)C(=O)N[O-],[N-]=C(N)NCCC[C@H](N)C(=O)[N-]O,N=C([NH-])NCCC[C@H](N)C(=O)N[O-]	mol31431	N=C(N)NCCC[C@H](N)C(=O)NO
9.5	AttenGpKa training set	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
8.34	AttenGpKa training set	0	-1	CC(=O)c1ccc(N(O)C(C)=O)cc1	[CH2-]C(=O)c1ccc(N(O)C(C)=O)cc1,CC(=O)c1ccc(N([O-])C(C)=O)cc1	mol31432	CC(=O)c1ccc(N(O)C(C)=O)cc1
10.1	AttenGpKa training set	0	-1	CC(C)(C)N(O)C(=O)c1ccccc1	CC(C)(C)N([O-])C(=O)c1ccccc1	mol13264	CC(C)(C)N(O)C(=O)c1ccccc1
8.8	AttenGpKa training set	0	-1	O=C(CNC(=O)c1ccccc1)NO	O=C(CNC(=O)c1ccccc1)N[O-]	mol679	O=C(CNC(=O)c1ccccc1)NO
8.41	AttenGpKa training set	0	-1	COc1cc(C(=O)N(C)O)ccc1C	COc1cc(C(=O)N(C)[O-])ccc1C	mol31433	COc1cc(C(=O)N(C)O)ccc1C
8.01	AttenGpKa training set	0	-1	CN(O)C(=O)c1ccc([N+](=O)[O-])cc1	CN([O-])C(=O)c1ccc([N+](=O)[O-])cc1	mol13232	CN(O)C(=O)c1ccc([N+](=O)[O-])cc1
8.37	AttenGpKa training set	0	-1	CC(=O)N(O)c1ccc([N+](=O)[O-])cc1	CC(=O)N([O-])c1ccc([N+](=O)[O-])cc1	mol31434	CC(=O)N(O)c1ccc([N+](=O)[O-])cc1
7.0	AttenGpKa training set	1	0	N[C@@H](Cc1ccc(O)cc1)C(=[OH+])NO,[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)NO	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)NO,N[C@@H](Cc1ccc(O)cc1)C(=O)NO,[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)N[O-]	mol31435	N[C@@H](Cc1ccc(O)cc1)C(=O)NO
9.2	AttenGpKa training set	0	-1	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)NO,N[C@@H](Cc1ccc(O)cc1)C(=O)NO,[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)N[O-]	N[C@@H](Cc1ccc(O)cc1)C(=O)N[O-],N[C@@H](Cc1ccc(O)cc1)C(=O)[N-]O,N[C@@H](Cc1ccc([O-])cc1)C(=O)NO,[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)N[O-]	mol31435	N[C@@H](Cc1ccc(O)cc1)C(=O)NO
10.0	AttenGpKa training set	-1	-2	N[C@@H](Cc1ccc(O)cc1)C(=O)N[O-],N[C@@H](Cc1ccc(O)cc1)C(=O)[N-]O,N[C@@H](Cc1ccc([O-])cc1)C(=O)NO,[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)N[O-]	N[C@@H](Cc1ccc(O)cc1)C(=O)[N-][O-],N[C@@H](Cc1ccc([O-])cc1)C(=O)N[O-],N[C@@H](Cc1ccc([O-])cc1)C(=O)[N-]O	mol31435	N[C@@H](Cc1ccc(O)cc1)C(=O)NO
2.0	AttenGpKa training set	1	0	O=C(NO)c1cccc(C(=[OH+])NO)n1,O=C(NO)c1cccc(C(=O)NO)[nH+]1	O=C(NO)c1cccc(C(=O)NO)n1,O=C(N[O-])c1cccc(C(=O)NO)[nH+]1	mol31436	O=C(NO)c1cccc(C(=O)NO)n1
7.64	AttenGpKa training set	0	-1	O=C(NO)c1cccc(C(=O)NO)n1,O=C(N[O-])c1cccc(C(=O)NO)[nH+]1	O=C([N-]O)c1cccc(C(=O)NO)n1,O=C(N[O-])c1cccc(C(=O)N[O-])[nH+]1,O=C(N[O-])c1cccc(C(=O)NO)n1	mol31436	O=C(NO)c1cccc(C(=O)NO)n1
8.8	AttenGpKa training set	0	-1	O=C(NO)c1cccc(C(=O)NO)n1,O=C(N[O-])c1cccc(C(=O)NO)[nH+]1	O=C([N-]O)c1cccc(C(=O)NO)n1,O=C(N[O-])c1cccc(C(=O)N[O-])[nH+]1,O=C(N[O-])c1cccc(C(=O)NO)n1	mol31436	O=C(NO)c1cccc(C(=O)NO)n1
6.89	AttenGpKa training set	-1	-2	O=C([N-]O)c1cc([N+](=O)[O-])ccc1O,O=C(NO)c1cc([N+](=O)[O-])ccc1[O-],O=C(N[O-])c1cc([N+](=O)[O-])ccc1O	O=C(N[O-])c1cc([N+](=O)[O-])ccc1[O-],O=C([N-]O)c1cc([N+](=O)[O-])ccc1[O-],O=C([N-][O-])c1cc([N+](=O)[O-])ccc1O	mol31437	O=C(NO)c1cc([N+](=O)[O-])ccc1O
8.75	AttenGpKa training set	0	-1	O=C(COc1ccc(Cl)cc1)NO	O=C(COc1ccc(Cl)cc1)N[O-]	mol704	O=C(COc1ccc(Cl)cc1)NO
9.3	AttenGpKa training set	-1	-2	O=C(O)[C@@H]1[C@H](C(=O)N[O-])[C@H]2CC[C@@H]1O2,O=C([O-])[C@@H]1[C@H](C(=O)NO)[C@H]2CC[C@@H]1O2,O=C(O)[C@@H]1[C@H](C(=O)[N-]O)[C@H]2CC[C@@H]1O2	O=C(O)[C@@H]1[C@H](C(=O)[N-][O-])[C@H]2CC[C@@H]1O2,O=C([O-])[C@@H]1[C@H](C(=O)[N-]O)[C@H]2CC[C@@H]1O2,O=C([O-])[C@@H]1[C@H](C(=O)N[O-])[C@H]2CC[C@@H]1O2	mol31438	O=C(NO)[C@@H]1C2CCC(O2)[C@@H]1C(=O)O
8.14	AttenGpKa training set	0	-1	O=C(c1ccccc1)N(O)c1ccco1	O=C(c1ccccc1)N([O-])c1ccco1	mol31439	O=C(c1ccccc1)N(O)c1ccco1
7.69	AttenGpKa training set	0	-1	O=C(c1ccco1)N(O)c1ccccc1	O=C(c1ccco1)N([O-])c1ccccc1	mol31440	O=C(c1ccco1)N(O)c1ccccc1
9.26	AttenGpKa training set	0	-1	O=C(CCCCCCCCCO)NO	O=C(CCCCCCCCCO)N[O-]	mol11432	O=C(CCCCCCCCCO)NO
6.4	AttenGpKa training set	0	-1	COc1ccc2c(c1)O[C@@H](O)C(=O)N2O	COc1ccc2c(c1)O[C@@H](O)C(=O)N2[O-],COc1ccc2c(c1)O[C-](O)C(=O)N2O,COc1ccc2c(c1)O[C@@H]([O-])C(=O)N2O	mol31442	COc1ccc2c(c1)OC(O)C(=O)N2O
8.94	AttenGpKa training set	0	-1	O=C(NO)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	O=C(NO)[C@H](O)[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C(NO)[C@H]([O-])[C@@H](O)[C@H](O)[C@H](O)CO,O=C(NO)[C@H](O)[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C(NO)[C@H](O)[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C(NO)[C-](O)[C@@H](O)[C@H](O)[C@H](O)CO,O=C(NO)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C(N[O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,O=C([N-]O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	mol31443	O=C(NO)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
6.94	AttenGpKa training set	1	0	[NH3+][C@@H](Cc1ccc(O)c(O)c1)C(=O)NO,N[C@@H](Cc1ccc(O)c(O)c1)C(=[OH+])NO	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)NO,[NH3+][C@@H](Cc1ccc(O)c([O-])c1)C(=O)NO,[NH3+][C@@H](Cc1ccc([O-])c(O)c1)C(=O)NO,[NH3+][C@@H](Cc1ccc(O)c(O)c1)C(=O)N[O-]	mol31444	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)NO
8.78	AttenGpKa training set	0	-1	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)NO,[NH3+][C@@H](Cc1ccc(O)c([O-])c1)C(=O)NO,[NH3+][C@@H](Cc1ccc([O-])c(O)c1)C(=O)NO,[NH3+][C@@H](Cc1ccc(O)c(O)c1)C(=O)N[O-]	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)[N-]O,[NH3+][C@@H](Cc1ccc([O-])c(O)c1)C(=O)N[O-],N[C@@H](Cc1ccc(O)c([O-])c1)C(=O)NO,N[C@@H](Cc1ccc(O)c(O)c1)C(=O)N[O-],[NH3+][C@@H](Cc1ccc([O-])c([O-])c1)C(=O)NO,N[C@@H](Cc1ccc([O-])c(O)c1)C(=O)NO,[NH3+][C@@H](Cc1ccc(O)c([O-])c1)C(=O)N[O-]	mol31444	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)NO
9.61	AttenGpKa training set	-1	-2	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)[N-]O,[NH3+][C@@H](Cc1ccc([O-])c(O)c1)C(=O)N[O-],N[C@@H](Cc1ccc(O)c([O-])c1)C(=O)NO,N[C@@H](Cc1ccc(O)c(O)c1)C(=O)N[O-],[NH3+][C@@H](Cc1ccc([O-])c([O-])c1)C(=O)NO,N[C@@H](Cc1ccc([O-])c(O)c1)C(=O)NO,[NH3+][C@@H](Cc1ccc(O)c([O-])c1)C(=O)N[O-]	N[C@@H](Cc1ccc([O-])c(O)c1)C(=O)[N-]O,N[C@@H](Cc1ccc(O)c([O-])c1)C(=O)[N-]O,[NH3+][C@@H](Cc1ccc([O-])c([O-])c1)C(=O)N[O-],N[C@@H](Cc1ccc(O)c(O)c1)C(=O)[N-][O-],N[C@@H](Cc1ccc([O-])c(O)c1)C(=O)N[O-],N[C@@H](Cc1ccc(O)c([O-])c1)C(=O)N[O-],N[C@@H](Cc1ccc([O-])c([O-])c1)C(=O)NO	mol31444	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)NO
8.566666667	AttenGpKa training set	0	-1	O=C(c1ccccc1)N(O)c1ccccc1	O=C(c1ccccc1)N([O-])c1ccccc1	mol700	O=C(c1ccccc1)N(O)c1ccccc1
8.0	AttenGpKa training set	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
8.655	AttenGpKa training set	0	-1	O=C(NO)c1ccc(Br)cc1	O=C(N[O-])c1ccc(Br)cc1	mol10307	O=C(NO)c1ccc(Br)cc1
7.43	AttenGpKa training set	0	-1	O=C(NO)c1cccc(Br)c1	O=C([N-]O)c1cccc(Br)c1,O=C(N[O-])c1cccc(Br)c1	mol31445	O=C(NO)c1cccc(Br)c1
7.77	AttenGpKa training set	0	-1	Cc1ccccc1N(O)C(=O)c1ccco1	Cc1ccccc1N([O-])C(=O)c1ccco1	mol31446	Cc1ccccc1N(O)C(=O)c1ccco1
8.6	AttenGpKa training set	0	-1	O=[N+]([O-])c1cccc(S(=O)(=O)NO)c1	O=[N+]([O-])c1cccc(S(=O)(=O)[N-]O)c1,O=[N+]([O-])c1cccc(S(=O)(=O)N[O-])c1	mol31447	O=[N+]([O-])c1cccc(S(=O)(=O)NO)c1
8.06	AttenGpKa training set	0	-1	CN(O)C(=O)c1ccc(C(F)(F)F)cc1	CN([O-])C(=O)c1ccc(C(F)(F)F)cc1	mol31448	CN(O)C(=O)c1ccc(C(F)(F)F)cc1
7.04	AttenGpKa training set	1	0	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)NO,N[C@@H](Cc1c[nH]c2ccccc12)C(=[OH+])NO	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NO,[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)N[O-]	mol31449	NC(Cc1c[nH]c2ccccc12)C(=O)NO
9.09	AttenGpKa training set	0	-1	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NO,[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)N[O-]	N[C@@H](Cc1c[n-]c2ccccc12)C(=O)NO,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[N-]O,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[O-]	mol31449	NC(Cc1c[nH]c2ccccc12)C(=O)NO
10.0	AttenGpKa training set	-1	-2	O=C([O-])/C=C/C(=O)NOCc1ccccc1,O=C(O)/C=C/C(=O)[N-]OCc1ccccc1	O=C([O-])/C=C/C(=O)[N-]OCc1ccccc1	mol31450	O=C(O)/C=C/C(=O)NOCc1ccccc1
3.8	AttenGpKa training set	0	-1	O=C(O)/C=C/C(=O)NOCc1ccccc1	O=C([O-])/C=C/C(=O)NOCc1ccccc1,O=C(O)/C=C/C(=O)[N-]OCc1ccccc1	mol31450	O=C(O)/C=C/C(=O)NOCc1ccccc1
10.2	AttenGpKa training set	-1	-2	O=C([O-])CCC(=O)NOCc1ccccc1	O=C([O-])CCC(=O)[N-]OCc1ccccc1	mol11600	O=C(O)CCC(=O)NOCc1ccccc1
4.6	AttenGpKa training set	0	-1	O=C(O)CCC(=O)NOCc1ccccc1	O=C([O-])CCC(=O)NOCc1ccccc1	mol11600	O=C(O)CCC(=O)NOCc1ccccc1
7.69	AttenGpKa training set	0	-1	O=C(NO)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	O=C(N[O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,O=C([N-]O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol31451	O=C(NO)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
8.27	AttenGpKa training set	0	-1	Cc1ccc(N(O)C(=O)c2ccccc2)cc1	Cc1ccc(N([O-])C(=O)c2ccccc2)cc1	mol11964	Cc1ccc(N(O)C(=O)c2ccccc2)cc1
8.18	AttenGpKa training set	0	-1	Cc1ccccc1N(O)C(=O)c1ccccc1	Cc1ccccc1N([O-])C(=O)c1ccccc1	mol31452	Cc1ccccc1N(O)C(=O)c1ccccc1
8.31	AttenGpKa training set	0	-1	Cc1ccc(C(=O)N(O)c2ccccc2)cc1	Cc1ccc(C(=O)N([O-])c2ccccc2)cc1	mol11962	Cc1ccc(C(=O)N(O)c2ccccc2)cc1
8.08	AttenGpKa training set	0	-1	Cc1ccccc1C(=O)N(O)c1ccccc1	Cc1ccccc1C(=O)N([O-])c1ccccc1	mol11960	Cc1ccccc1C(=O)N(O)c1ccccc1
8.43	AttenGpKa training set	0	-1	O=C(Cc1ccccc1)N(O)c1ccccc1	O=C(Cc1ccccc1)N([O-])c1ccccc1	mol11958	O=C(Cc1ccccc1)N(O)c1ccccc1
7.78	AttenGpKa training set	0	-1	CN(O)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1	CN([O-])C(=O)c1ccc(Cl)c([N+](=O)[O-])c1	mol31454	CN(O)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
9.46	AttenGpKa training set	0	-1	NC(=O)NCCCCCCCCC(=O)NO	NC(=O)NCCCCCCCCC(=O)N[O-]	mol11433	NC(=O)NCCCCCCCCC(=O)NO
10.2	AttenGpKa training set	-1	-2	O=C([O-])CCCC(=O)NOCc1ccccc1	O=C([O-])CCCC(=O)[N-]OCc1ccccc1	mol11729	O=C(O)CCCC(=O)NOCc1ccccc1
4.7	AttenGpKa training set	0	-1	O=C(O)CCCC(=O)NOCc1ccccc1	O=C([O-])CCCC(=O)NOCc1ccccc1	mol11729	O=C(O)CCCC(=O)NOCc1ccccc1
5.2	AttenGpKa training set	0	-1	O=c1c2ccccc2nc(-c2ccccc2)n1O,O=c1c2ccccc2[nH+]c(-c2ccccc2)n1[O-]	O=c1c2ccccc2nc(-c2ccccc2)n1[O-]	mol31455	O=c1c2ccccc2nc(-c2ccccc2)n1O
8.875	AttenGpKa training set	0	-1	O=C(/C=C/c1ccccc1)N(O)c1ccccc1	O=C(/C=C/c1ccccc1)N([O-])c1ccccc1	mol31457	O=C(/C=C/c1ccccc1)N(O)c1ccccc1
7.41	AttenGpKa training set	0	-1	CN(O)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	CN([O-])C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol31458	CN(O)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
8.46	AttenGpKa training set	0	-1	Cc1ccccc1N(O)C(=O)Cc1ccccc1	Cc1ccccc1N([O-])C(=O)Cc1ccccc1	mol841	Cc1ccccc1N(O)C(=O)Cc1ccccc1
8.15	AttenGpKa training set	0	-1	COc1ccc(C(=O)N(O)c2ccccc2)cc1	COc1ccc(C(=O)N([O-])c2ccccc2)cc1	mol11968	COc1ccc(C(=O)N(O)c2ccccc2)cc1
9.24	AttenGpKa training set	-1	-2	CN([O-])C(=O)CCC(=O)NCCC(=O)N(C)O,CN(O)C(=O)CC[N-]C(=O)CCC(=O)N(C)O,CN([O-])C(=O)CCNC(=O)CCC(=O)N(C)O	CN([O-])C(=O)CCC(=O)[N-]CCC(=O)N(C)O,CN([O-])C(=O)CCNC(=O)CCC(=O)N(C)[O-],CN([O-])C(=O)CC[N-]C(=O)CCC(=O)N(C)O	mol31461	CN(O)C(=O)CCNC(=O)CCC(=O)N(C)O
8.36	AttenGpKa training set	-1	-2	CN([O-])C(=O)CCC(=O)NCCC(=O)N(C)O,CN(O)C(=O)CC[N-]C(=O)CCC(=O)N(C)O,CN([O-])C(=O)CCNC(=O)CCC(=O)N(C)O	CN([O-])C(=O)CCC(=O)[N-]CCC(=O)N(C)O,CN([O-])C(=O)CCNC(=O)CCC(=O)N(C)[O-],CN([O-])C(=O)CC[N-]C(=O)CCC(=O)N(C)O	mol31461	CN(O)C(=O)CCNC(=O)CCC(=O)N(C)O
9.08	AttenGpKa training set	0	-1	O=S(=O)(NO)c1ccc(Br)cc1	O=S(=O)([N-]O)c1ccc(Br)cc1,O=S(=O)(N[O-])c1ccc(Br)cc1	mol31462	O=S(=O)(NO)c1ccc(Br)cc1
8.44	AttenGpKa training set	0	-1	COc1ccc(C(=O)N(O)c2ccccc2C)cc1	COc1ccc(C(=O)N([O-])c2ccccc2C)cc1	mol842	COc1ccc(C(=O)N(O)c2ccccc2C)cc1
7.67	AttenGpKa training set	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
8.39	AttenGpKa training set	-1	-2	CN([O-])C(=O)CCC(=O)NCCCC(=O)N(C)O,CN(O)C(=O)CCC[N-]C(=O)CCC(=O)N(C)O,CN([O-])C(=O)CCCNC(=O)CCC(=O)N(C)O	CN([O-])C(=O)CCC(=O)[N-]CCCC(=O)N(C)O,CN([O-])C(=O)CCCNC(=O)CCC(=O)N(C)[O-],CN([O-])C(=O)CCC[N-]C(=O)CCC(=O)N(C)O	mol31466	CN(O)C(=O)CCCNC(=O)CCC(=O)N(C)O
9.28	AttenGpKa training set	-1	-2	CN([O-])C(=O)CCC(=O)NCCCC(=O)N(C)O,CN(O)C(=O)CCC[N-]C(=O)CCC(=O)N(C)O,CN([O-])C(=O)CCCNC(=O)CCC(=O)N(C)O	CN([O-])C(=O)CCC(=O)[N-]CCCC(=O)N(C)O,CN([O-])C(=O)CCCNC(=O)CCC(=O)N(C)[O-],CN([O-])C(=O)CCC[N-]C(=O)CCC(=O)N(C)O	mol31466	CN(O)C(=O)CCCNC(=O)CCC(=O)N(C)O
8.45	AttenGpKa training set	-1	-2	CN([O-])C(=O)CCCCNC(=O)CCC(=O)N(C)O,CN([O-])C(=O)CCC(=O)NCCCCC(=O)N(C)O,CN(O)C(=O)CCCC[N-]C(=O)CCC(=O)N(C)O	CN([O-])C(=O)CCCC[N-]C(=O)CCC(=O)N(C)O,CN([O-])C(=O)CCCCNC(=O)CCC(=O)N(C)[O-],CN([O-])C(=O)CCC(=O)[N-]CCCCC(=O)N(C)O	mol31469	CN(O)C(=O)CCCCNC(=O)CCC(=O)N(C)O
9.28	AttenGpKa training set	-1	-2	CN([O-])C(=O)CCCCNC(=O)CCC(=O)N(C)O,CN([O-])C(=O)CCC(=O)NCCCCC(=O)N(C)O,CN(O)C(=O)CCCC[N-]C(=O)CCC(=O)N(C)O	CN([O-])C(=O)CCCC[N-]C(=O)CCC(=O)N(C)O,CN([O-])C(=O)CCCCNC(=O)CCC(=O)N(C)[O-],CN([O-])C(=O)CCC(=O)[N-]CCCCC(=O)N(C)O	mol31469	CN(O)C(=O)CCCCNC(=O)CCC(=O)N(C)O
8.31	AttenGpKa training set	-1	-2	CN([O-])C(=O)CCCNC(=O)CCCC(=O)N(C)O,CN([O-])C(=O)CCCC(=O)NCCCC(=O)N(C)O,CN(O)C(=O)CCC[N-]C(=O)CCCC(=O)N(C)O	CN([O-])C(=O)CCCNC(=O)CCCC(=O)N(C)[O-],CN([O-])C(=O)CCC[N-]C(=O)CCCC(=O)N(C)O,CN([O-])C(=O)CCCC(=O)[N-]CCCC(=O)N(C)O	mol31470	CN(O)C(=O)CCCNC(=O)CCCC(=O)N(C)O
9.33	AttenGpKa training set	-1	-2	CN([O-])C(=O)CCCNC(=O)CCCC(=O)N(C)O,CN([O-])C(=O)CCCC(=O)NCCCC(=O)N(C)O,CN(O)C(=O)CCC[N-]C(=O)CCCC(=O)N(C)O	CN([O-])C(=O)CCCNC(=O)CCCC(=O)N(C)[O-],CN([O-])C(=O)CCC[N-]C(=O)CCCC(=O)N(C)O,CN([O-])C(=O)CCCC(=O)[N-]CCCC(=O)N(C)O	mol31470	CN(O)C(=O)CCCNC(=O)CCCC(=O)N(C)O
8.29	AttenGpKa training set	0	-1	CC(=O)N(O)c1ccc(I)cc1	CC(=O)N([O-])c1ccc(I)cc1	mol31471	CC(=O)N(O)c1ccc(I)cc1
8.31	AttenGpKa training set	0	-1	CC(=O)N(O)c1cccc(I)c1	CC(=O)N([O-])c1cccc(I)c1	mol31472	CC(=O)N(O)c1cccc(I)c1
8.32	AttenGpKa training set	-1	-2	CN([O-])C(=O)CCCCNC(=O)CCCC(=O)N(C)O,CN(O)C(=O)CCCC[N-]C(=O)CCCC(=O)N(C)O,CN([O-])C(=O)CCCC(=O)NCCCCC(=O)N(C)O	CN([O-])C(=O)CCCCNC(=O)CCCC(=O)N(C)[O-],CN([O-])C(=O)CCCC[N-]C(=O)CCCC(=O)N(C)O,CN([O-])C(=O)CCCC(=O)[N-]CCCCC(=O)N(C)O	mol31474	CN(O)C(=O)CCCCNC(=O)CCCC(=O)N(C)O
9.26	AttenGpKa training set	-1	-2	CN([O-])C(=O)CCCCNC(=O)CCCC(=O)N(C)O,CN(O)C(=O)CCCC[N-]C(=O)CCCC(=O)N(C)O,CN([O-])C(=O)CCCC(=O)NCCCCC(=O)N(C)O	CN([O-])C(=O)CCCCNC(=O)CCCC(=O)N(C)[O-],CN([O-])C(=O)CCCC[N-]C(=O)CCCC(=O)N(C)O,CN([O-])C(=O)CCCC(=O)[N-]CCCCC(=O)N(C)O	mol31474	CN(O)C(=O)CCCCNC(=O)CCCC(=O)N(C)O
8.47	AttenGpKa training set	-1	-2	CN(O)C(=O)CCCCC[N-]C(=O)CCC(=O)N(C)O,CN([O-])C(=O)CCC(=O)NCCCCCC(=O)N(C)O,CN([O-])C(=O)CCCCCNC(=O)CCC(=O)N(C)O	CN([O-])C(=O)CCCCC[N-]C(=O)CCC(=O)N(C)O,CN([O-])C(=O)CCC(=O)[N-]CCCCCC(=O)N(C)O,CN([O-])C(=O)CCCCCNC(=O)CCC(=O)N(C)[O-]	mol31475	CN(O)C(=O)CCCCCNC(=O)CCC(=O)N(C)O
9.26	AttenGpKa training set	-1	-2	CN(O)C(=O)CCCCC[N-]C(=O)CCC(=O)N(C)O,CN([O-])C(=O)CCC(=O)NCCCCCC(=O)N(C)O,CN([O-])C(=O)CCCCCNC(=O)CCC(=O)N(C)O	CN([O-])C(=O)CCCCC[N-]C(=O)CCC(=O)N(C)O,CN([O-])C(=O)CCC(=O)[N-]CCCCCC(=O)N(C)O,CN([O-])C(=O)CCCCCNC(=O)CCC(=O)N(C)[O-]	mol31475	CN(O)C(=O)CCCCCNC(=O)CCC(=O)N(C)O
12.42	AttenGpKa training set	0	-1	CC(C)=NO	CC(C)=N[O-]	mol3198	CC(C)=NO
5.78	AttenGpKa training set	1	0	CC(N)=[NH+]O	CC(N)=NO	mol15918	CC(N)=NO
13.055	AttenGpKa training set	0	-1	CC(N)=NO	CC(N)=N[O-]	mol15918	CC(N)=NO
8.3	AttenGpKa training set	0	-1	CC(=O)/C=N/O	CC(=O)/C=N/[O-]	mol15889	CC(=O)/C=N/O
12.45	AttenGpKa training set	0	-1	CC/C(C)=N\O	CC/C(C)=N\[O-]	mol31486	CC/C(C)=N\O
9.02	AttenGpKa training set	0	-1	O/N=C/C=N/O,[O-]/N=C/C=[NH+]/O	[O-]/N=C/C=N/O	mol31487	O/N=C/C=N/O
5.81	AttenGpKa training set	1	0	C/C(N=O)=[NH+]\O	C/C(N=O)=N\O	mol31488	C/C(N=O)=N\O
8.37	AttenGpKa training set	0	-1	CCC(=O)/C=N/O	CCC(=O)/C=N/[O-]	mol15974	CCC(=O)/C=N/O
12.6	AttenGpKa training set	0	-1	CCC(CC)=NO	CCC(CC)=N[O-]	mol9454	CCC(CC)=NO
9.69	AttenGpKa training set	-1	-2	CC(/C=N/[O-])=N\O,CC(/C=N/O)=N\[O-]	CC(/C=N/[O-])=N\[O-]	mol31489	CC(/C=N/O)=N\O
9.87	AttenGpKa training set	0	-1	C/C(=N\O)C(N)=O	C/C(=N\[O-])C(N)=O,C/C(=N\O)C([NH-])=O	mol31490	C/C(=N\O)C(N)=O
7.4	AttenGpKa training set	0	-1	C/C(=N\O)[N+](=O)[O-]	C/C(=N\[O-])[N+](=O)[O-]	mol31491	C/C(=N\O)[N+](=O)[O-]
10.85	AttenGpKa training set	0	-1	O/N=C\c1ccco1	[O-]/N=C\c1ccco1	mol12402	O/N=C\c1ccco1
10.99	AttenGpKa training set	0	-1	O/N=C/c1ccco1	[O-]/N=C/c1ccco1	mol12403	O/N=C/c1ccco1
10.5	AttenGpKa training set	0	-1	[O-]/N=C/c1cc[nH+][nH]1,O/N=C/c1ccn[nH]1	O/N=C/c1ccn[n-]1,[O-]/N=C/c1ccn[nH]1	mol31492	O/N=C/c1ccn[nH]1
9.3	AttenGpKa training set	0	-1	[O-]/N=C/c1cc[nH+]o1,O/N=C/c1ccno1	[O-]/N=C/c1ccno1	mol31493	O/N=C/c1ccno1
8.9	AttenGpKa training set	0	-1	O/N=C/C(F)(F)F	[O-]/N=C/C(F)(F)F	mol20771	O/N=C/C(F)(F)F
11.6	AttenGpKa training set	0	-1	ON=C1CCCCC1	[O-]N=C1CCCCC1	mol31494	ON=C1CCCCC1
9.38	AttenGpKa training set	0	-1	CC/C(=N\O)C(C)=O	CC/C(=N\[O-])C(C)=O,[CH2-]C(=O)/C(CC)=N/O	mol31495	CC/C(=N\O)C(C)=O
7.65	AttenGpKa training set	0	-1	O=C(/C=N/[O-])/C=[NH+]/O,O=C(/C=N/O)/C=N/O	O=C(/C=N/[O-])/C=N/O	mol12470	O=C(/C=N/O)/C=N/O
10.42	AttenGpKa training set	-1	-2	CC(=N\[O-])/C(C)=N/O	CC(=N\[O-])/C(C)=N/[O-]	mol31497	CC(=N\O)/C(C)=N/O
12.05	AttenGpKa training set	-1	-2	CC(=N\[O-])/C(C)=N/O	CC(=N\[O-])/C(C)=N/[O-]	mol31497	CC(=N\O)/C(C)=N/O
10.2	AttenGpKa training set	0	-1	CNC(=O)/C(C)=N/O	CNC(=O)/C(C)=N/[O-],C[N-]C(=O)/C(C)=N/O	mol31498	CNC(=O)/C(C)=N/O
9.09	AttenGpKa training set	1	0	C/C(=N\O)C(C)(C)[NH3+],C/C(=[NH+]\O)C(C)(C)N	C/C(=N\O)C(C)(C)N,C/C(=N\[O-])C(C)(C)[NH3+]	mol31499	C/C(=N\O)C(C)(C)N
3.02	AttenGpKa training set	2	1	NC(=[NH+]O)C(N)=[NH+]O	NC(=NO)C(N)=[NH+]O	mol3136	NC(=NO)C(N)=NO
10.62	AttenGpKa training set	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
7.9	AttenGpKa training set	0	-1	CC(=O)/C(Cl)=N/O	[CH2-]C(=O)/C(Cl)=N/O,CC(=O)/C(Cl)=N/[O-]	mol31500	CC(=O)/C(Cl)=N/O
10.955	AttenGpKa training set	0	-1	O/N=C\c1ccccc1	[O-]/N=C\c1ccccc1	mol13658	O/N=C\c1ccccc1
10.735	AttenGpKa training set	0	-1	O/N=C/c1ccccc1	[O-]/N=C/c1ccccc1	mol13659	O/N=C/c1ccccc1
9.91	AttenGpKa training set	0	-1	O/N=C/c1ccncc1,[O-]/N=C/c1cc[nH+]cc1	[O-]/N=C/c1ccncc1	mol13615	O/N=C/c1ccncc1
10.1	AttenGpKa training set	0	-1	O/N=C/c1ccccn1,[O-]/N=C/c1cccc[nH+]1	[O-]/N=C/c1ccccn1	mol13616	O/N=C/c1ccccn1
9.3	AttenGpKa training set	0	-1	[O-]/N=C\c1cc[nH+]cc1,O/N=C\c1ccncc1	[O-]/N=C\c1ccncc1	mol31502	O/N=C\c1ccncc1
10.53	AttenGpKa training set	0	-1	O/N=C/c1cccnc1,[O-]/N=C/c1ccc[nH+]c1	[O-]/N=C/c1cccnc1	mol3813	O/N=C/c1cccnc1
6.25	AttenGpKa training set	0	-1	O=C1C=CC(=NO)C=C1	O=C1C=CC(=N[O-])C=C1	mol9638	O=C1C=CC(=NO)C=C1
7.6	AttenGpKa training set	0	-1	[CH2-][n+]1[nH]ccc1/C=N/O,C[n+]1[n-]ccc1/C=N/O,C[n+]1[nH]ccc1/C=N/[O-]	[CH2-][n+]1[nH]ccc1/C=N/[O-],C[n+]1[n-]ccc1/C=N/[O-],[CH2-][n+]1[n-]ccc1/C=N/O	mol31504	C[n+]1[nH]ccc1/C=N/O
2.6	AttenGpKa training set	1	0	C[n+]1ccc(/C=N/O)[nH]1	C[n+]1ccc(/C=N/[O-])[nH]1,C[n+]1ccc(/C=N/O)[n-]1,[CH2-][n+]1ccc(/C=N/O)[nH]1	mol31505	C[n+]1ccc(/C=N/O)[nH]1
10.76	AttenGpKa training set	0	-1	O/N=C/c1cccs1	[O-]/N=C/c1cccs1	mol31506	O/N=C/c1cccs1
11.18333333	AttenGpKa training set	0	-1	O/N=C1\C=C/C(=N\O)N1,[O-]/N=C1\C=C/C(=[NH+]\O)N1	[O-]/N=C1\C=C/C(=N\O)N1,O/N=C1\C=C/C(=N\O)[N-]1	mol31507	O/N=C1\C=C/C(=N\O)N1
10.14666667	AttenGpKa training set	0	-1	O/N=C1\C=C/C(=N\O)N1,[O-]/N=C1\C=C/C(=[NH+]\O)N1	[O-]/N=C1\C=C/C(=N\O)N1,O/N=C1\C=C/C(=N\O)[N-]1	mol31507	O/N=C1\C=C/C(=N\O)N1
10.71	AttenGpKa training set	-1	-2	[O-]/N=C1/CCC/C1=N/O	[O-]/N=C1/CCC/C1=N/[O-]	mol9406	O/N=C1/CCC/C1=N/O
7.39	AttenGpKa training set	0	-1	CC(=O)C(=NO)C(C)=O	CC(=O)C(=N[O-])C(C)=O	mol9396	CC(=O)C(=NO)C(C)=O
9.5	AttenGpKa training set	0	-1	CC(=O)/C(=N/O)C(C)C	CC(=O)/C(=N/[O-])C(C)C,[CH2-]C(=O)/C(=N/O)C(C)C	mol31508	CC(=O)/C(=N/O)C(C)C
11.6	AttenGpKa training set	0	-1	CCCCCC/C=N/O	CCCCCC/C=N/[O-]	mol13517	CCCCCC/C=N/O
10.41	AttenGpKa training set	-1	-2	CCC(=N\[O-])/C(C)=N/O,CCC(=N\O)/C(C)=N/[O-]	CCC(=N\[O-])/C(C)=N/[O-]	mol31510	CCC(=N\O)/C(C)=N/O
12.92	AttenGpKa training set	0	-1	CO/N=C(C)/C(C)=N/O,CO/[NH+]=C(C)/C(C)=N/[O-]	CO/N=C(C)/C(C)=N/[O-]	mol31511	CO/N=C(C)/C(C)=N/O
9.23	AttenGpKa training set	1	0	C[NH2+]C(C)(C)/C(C)=N/O,CNC(C)(C)/C(C)=[NH+]/O	C[NH2+]C(C)(C)/C(C)=N/[O-],CNC(C)(C)/C(C)=N/O	mol31512	CNC(C)(C)/C(C)=N/O
9.64	AttenGpKa training set	0	-1	CCOC(=O)/C(C)=N/O	CCOC(=O)/C(C)=N/[O-]	mol31513	CCOC(=O)/C(C)=N/O
4.77	AttenGpKa training set	2	1	NC(CC(N)=[NH+]O)=[NH+]O	NC(CC(N)=[NH+]O)=NO	mol3186	NC(CC(N)=NO)=NO
8.16	AttenGpKa training set	0	-1	CSCC(=O)/C=N/O	CSCC(=O)/C=N/[O-]	mol20942	CSCC(=O)/C=N/O
10.895	AttenGpKa training set	0	-1	Cc1ccc(/C=N/O)cc1	Cc1ccc(/C=N/[O-])cc1	mol13065	Cc1ccc(/C=N/O)cc1
11.48	AttenGpKa training set	0	-1	C/C(=N\O)c1ccccc1	C/C(=N\[O-])c1ccccc1	mol10625	C/C(=N\O)c1ccccc1
4.13	AttenGpKa training set	1	0	C/C(=[NH+]\O)c1ccccn1,C/C(=N\O)c1cccc[nH+]1	C/C(=N\[O-])c1cccc[nH+]1,C/C(=N\O)c1ccccn1	mol31514	C/C(=N\O)c1ccccn1
11.15	AttenGpKa training set	0	-1	C/C(=N\[O-])c1cccc[nH+]1,C/C(=N\O)c1ccccn1	C/C(=N\[O-])c1ccccn1	mol31514	C/C(=N\O)c1ccccn1
10.82	AttenGpKa training set	0	-1	C/C(=N\O)c1ccncc1,C/C(=N\[O-])c1cc[nH+]cc1	C/C(=N\[O-])c1ccncc1	mol31515	C/C(=N\O)c1ccncc1
11.13	AttenGpKa training set	0	-1	C/C(=N\O)c1cccnc1,C/C(=N\[O-])c1ccc[nH+]c1	C/C(=N\[O-])c1cccnc1	mol31516	C/C(=N\O)c1cccnc1
12.36	AttenGpKa training set	0	-1	NC(=NO)c1ccccc1	NC(=N[O-])c1ccccc1	mol3420	NC(=NO)c1ccccc1
4.85	AttenGpKa training set	1	0	NC(=[NH+]O)c1ccccc1	NC(=NO)c1ccccc1	mol3420	NC(=NO)c1ccccc1
11.97	AttenGpKa training set	-1	-2	[O-]/N=C/c1ccc(O)cc1,[O-]c1ccc(/C=N/O)cc1	[O-]/N=C/c1ccc([O-])cc1	mol13043	O/N=C/c1ccc(O)cc1
8.79	AttenGpKa training set	0	-1	O/N=C/c1ccc(O)cc1,[O-]c1ccc(/C=[NH+]/O)cc1	[O-]/N=C/c1ccc(O)cc1,[O-]c1ccc(/C=N/O)cc1	mol13043	O/N=C/c1ccc(O)cc1
11.78	AttenGpKa training set	-1	-2	[O-]c1ccccc1/C=N/O,[O-]/N=C/c1ccccc1O	[O-]/N=C/c1ccccc1[O-]	mol13042	O/N=C/c1ccccc1O
9.17	AttenGpKa training set	0	-1	[O-]c1ccccc1/C=[NH+]/O,O/N=C/c1ccccc1O	[O-]c1ccccc1/C=N/O,[O-]/N=C/c1ccccc1O	mol13042	O/N=C/c1ccccc1O
6.9	AttenGpKa training set	0	-1	CC1=C/C(=N/O)C=CC1=O	CC1=C/C(=N/[O-])C=CC1=O	mol31517	CC1=C/C(=N/O)C=CC1=O
6.95	AttenGpKa training set	0	-1	CC1=CC(=O)C=C/C1=N/O	CC1=CC(=O)C=C/C1=N/[O-],[CH2-]C1=CC(=O)C=C/C1=N/O	mol31518	CC1=CC(=O)C=C/C1=N/O
11.98	AttenGpKa training set	0	-1	N/C(=N\[O-])c1ccc[nH+]c1,N/C(=N\O)c1cccnc1	N/C(=N\[O-])c1cccnc1,[NH-]/C(=N\O)c1cccnc1	mol31519	N/C(=N\O)c1cccnc1
8.67	AttenGpKa training set	1	0	C[n+]1ccc(C=NO)cc1	C[n+]1ccc(C=N[O-])cc1	mol10366	C[n+]1ccc(C=NO)cc1
9.3	AttenGpKa training set	1	0	C[n+]1cccc(/C=N/O)c1	C[n+]1cccc(/C=N/[O-])c1	mol18820	C[n+]1cccc(/C=N/O)c1
7.82	AttenGpKa training set	1	0	C[n+]1ccccc1C=NO	C[n+]1ccccc1C=N[O-]	mol10364	C[n+]1ccccc1C=NO
6.93	AttenGpKa training set	0	-1	[O-]/N=C1/C=CC=C/C1=[NH+]/O,O/N=C1/C=CC=C/C1=N/O	[O-]/N=C1/C=CC=C/C1=N/O	mol31520	O/N=C1/C=CC=C/C1=N/O
10.72	AttenGpKa training set	0	-1	O/N=C/c1ccc(F)cc1	[O-]/N=C/c1ccc(F)cc1	mol31521	O/N=C/c1ccc(F)cc1
8.3	AttenGpKa training set	1	0	Cn1cc[n+](C)c1/C=N/O	[CH2-][n+]1ccn(C)c1/C=N/O,Cn1cc[n+](C)c1/C=N/[O-]	mol31522	Cn1cc[n+](C)c1/C=N/O
9.8	AttenGpKa training set	1	0	Cn1c[n+](C)cc1/C=N\O	Cn1c[n+](C)cc1/C=N\[O-],[CH2-][n+]1cc(/C=N\O)n(C)c1	mol31523	Cn1c[n+](C)cc1/C=N\O
8.9	AttenGpKa training set	0	-1	CC(C)=CCC(=O)/C=N/O	CC(C)=C[CH-]C(=O)/C=N/O,CC(C)=CCC(=O)/C=N/[O-]	mol31524	CC(C)=CCC(=O)/C=N/O
10.3	AttenGpKa training set	0	-1	ON/C=C/c1cnsc1,[O-]N/C=C/c1c[nH+]sc1	[O-]N/C=C/c1cnsc1	mol31525	ON/C=C/c1cnsc1
8.6	AttenGpKa training set	0	-1	ON/C=C\c1ccns1,[O-]N/C=C\c1cc[nH+]s1	[O-]N/C=C\c1ccns1	mol31526	ON/C=C\c1ccns1
10.9	AttenGpKa training set	0	-1	ON/C=C\c1cnsc1,[O-]N/C=C\c1c[nH+]sc1	[O-]N/C=C\c1cnsc1	mol31527	ON/C=C\c1cnsc1
9.8	AttenGpKa training set	0	-1	ON/C=C/c1ccsn1,[O-]N/C=C/c1ccs[nH+]1	[O-]N/C=C/c1ccsn1,O[N-]/C=C/c1ccsn1	mol31528	ON/C=C/c1ccsn1
10.68	AttenGpKa training set	0	-1	[O-]/N=C1/CCCC/C1=[NH+]/O,O/N=C1/CCCC/C1=N/O	[O-]/N=C1/CCCC/C1=N/O	mol31529	O/N=C1/CCCC/C1=N/O
12.16	AttenGpKa training set	0	-1	[O-]/N=C1/CCCC/C1=[NH+]/O,O/N=C1/CCCC/C1=N/O	[O-]/N=C1/CCCC/C1=N/O	mol31529	O/N=C1/CCCC/C1=N/O
12.06	AttenGpKa training set	-1	-2	[O-]/N=C1\CCC/C(=N\O)N1,O/N=C1\CCC/C(=N\O)[N-]1	[O-]/N=C1\CCC/C(=N\[O-])N1,[O-]/N=C1\CCC/C(=N\O)[N-]1	mol31530	O/N=C1\CCC/C(=N\O)N1
10.7	AttenGpKa training set	-1	-2	[O-]/N=C1\CCC/C(=N\O)N1,O/N=C1\CCC/C(=N\O)[N-]1	[O-]/N=C1\CCC/C(=N\[O-])N1,[O-]/N=C1\CCC/C(=N\O)[N-]1	mol31530	O/N=C1\CCC/C(=N\O)N1
2.12	AttenGpKa training set	2	1	O/[NH+]=C1\CCC/C(=[NH+]\O)N1	O/N=C1\CCC/C(=[NH+]\O)N1	mol31530	O/N=C1\CCC/C(=N\O)N1
10.67	AttenGpKa training set	-1	-2	CCC(=N/[O-])/C(CC)=N\O	CCC(=N/[O-])/C(CC)=N\[O-]	mol31532	CCC(=N/O)/C(CC)=N\O
9.23	AttenGpKa training set	1	0	CC[NH2+]C(C)(C)/C(C)=N/O,CCNC(C)(C)/C(C)=[NH+]/O	CC[NH2+]C(C)(C)/C(C)=N/[O-],CCNC(C)(C)/C(C)=N/O	mol31534	CCNC(C)(C)/C(C)=N/O
9.19	AttenGpKa training set	1	0	C/C(=N\O)C(=O)NCC[NH3+],C/C(=[NH+]\O)C(=O)NCCN,C/C(=N\O)C(=[OH+])NCCN	C/C(=N\[O-])C(=O)NCC[NH3+],C/C(=N\O)C(=O)NCCN	mol31535	C/C(=N\O)C(=O)NCCN
10.32	AttenGpKa training set	0	-1	C/C(=N\[O-])C(=O)NCC[NH3+],C/C(=N\O)C(=O)NCCN	C/C(=N\[O-])C(=O)NCCN,C/C(=N\O)C(=O)[N-]CCN	mol31535	C/C(=N\O)C(=O)NCCN
10.07	AttenGpKa training set	0	-1	[NH+]#Cc1ccc(/C=N/[O-])cc1,N#Cc1ccc(/C=N/O)cc1	N#Cc1ccc(/C=N/[O-])cc1	mol31536	N#Cc1ccc(/C=N/O)cc1
10.89	AttenGpKa training set	0	-1	O/N=C\C=C\c1ccccc1	[O-]/N=C\C=C\c1ccccc1	mol14246	O/N=C\C=C\c1ccccc1
10.55	AttenGpKa training set	0	-1	O/N=C/C=C/c1ccccc1	[O-]/N=C/C=C/c1ccccc1	mol14247	O/N=C/C=C/c1ccccc1
6.54	AttenGpKa training set	1	0	C[S+](C)CC(=O)/C=N/O	C[S+](C)CC(=O)/C=N/[O-]	mol20943	C[S+](C)CC(=O)/C=N/O
10.55	AttenGpKa training set	1	0	C[S+](C)CC(=O)/C=N/O	C[S+](C)CC(=O)/C=N/[O-],C[S+](C)[CH-]C(=O)/C=N/O	mol31537	C[S+](C)CC(=O)/C=N/[O-]
7.74	AttenGpKa training set	0	-1	C[S@+]([O-])CC(=O)/C=N/O	C[S@+]([O-])CC(=O)/C=N/[O-]	mol18105	C[S+]([O-])CC(=O)/C=N/O
12.23	AttenGpKa training set	-1	-2	C[S@+]([O-])CC(=O)/C=N/[O-]	C[S@+]([O-])[CH-]C(=O)/C=N/[O-]	mol18105	C[S+]([O-])CC(=O)/C=N/O
8.25	AttenGpKa training set	0	-1	O=C(/C=N/O)c1ccccc1	O=C(/C=N/[O-])c1ccccc1	mol14212	O=C(/C=N/O)c1ccccc1
7.8	AttenGpKa training set	0	-1	O=C(/C=N/O)c1ccncc1,O=C(/C=N/[O-])c1cc[nH+]cc1	O=C(/C=N/[O-])c1ccncc1	mol31539	O=C(/C=N/O)c1ccncc1
7.8	AttenGpKa training set	0	-1	O=C(/C=N/O)c1cccnc1,O=C(/C=N/[O-])c1ccc[nH+]c1	O=C(/C=N/[O-])c1cccnc1	mol31540	O=C(/C=N/O)c1cccnc1
5.24	AttenGpKa training set	1	0	NC(Cc1ccccc1)=[NH+]O	NC(Cc1ccccc1)=NO	mol3419	NC(Cc1ccccc1)=NO
4.03	AttenGpKa training set	1	0	Cc1ccccc1C(N)=[NH+]O	Cc1ccccc1C(N)=NO	mol3421	Cc1ccccc1C(N)=NO
5.14	AttenGpKa training set	1	0	Cc1ccc(C(N)=[NH+]O)cc1	Cc1ccc(C(N)=NO)cc1	mol3422	Cc1ccc(C(N)=NO)cc1
9.2	AttenGpKa training set	0	-1	C/C(=N\O)c1ccccc1O,C/C(=[NH+]\O)c1ccccc1[O-]	C/C(=N\O)c1ccccc1[O-],C/C(=N\[O-])c1ccccc1O	mol31542	C/C(=N\O)c1ccccc1O
10.59	AttenGpKa training set	0	-1	COc1cccc(/C=N\O)c1	COc1cccc(/C=N\[O-])c1	mol31543	COc1cccc(/C=N\O)c1
10.89	AttenGpKa training set	0	-1	COc1ccccc1/C=N/O	COc1ccccc1/C=N/[O-]	mol14218	COc1ccccc1/C=N/O
9.2	AttenGpKa training set	1	0	C/C(=N\O)c1cc[n+](C)cc1	C/C(=N\[O-])c1cc[n+](C)cc1,[CH2-][n+]1ccc(/C(C)=N/O)cc1	mol31545	C/C(=N\O)c1cc[n+](C)cc1
8.1	AttenGpKa training set	1	0	CC[n+]1ccccc1C=NO	CC[n+]1ccccc1C=N[O-]	mol10797	CC[n+]1ccccc1C=NO
9.85	AttenGpKa training set	1	0	C/C(=N\O)c1ccc[n+](C)c1	[CH2-][n+]1cccc(/C(C)=N/O)c1,C/C(=N\[O-])c1ccc[n+](C)c1	mol31546	C/C(=N\O)c1ccc[n+](C)c1
9.05	AttenGpKa training set	1	0	CC(=NO)c1cccc[n+]1C	CC(=N[O-])c1cccc[n+]1C	mol10798	CC(=NO)c1cccc[n+]1C
9.2	AttenGpKa training set	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
9.94	AttenGpKa training set	-1	-2	[O-]c1cc(O)ccc1/C=N/O,[O-]/N=C/c1ccc(O)cc1O,[O-]c1ccc(/C=[NH+]/O)c([O-])c1,[O-]c1ccc(/C=N/O)c(O)c1	[O-]/N=C/c1ccc([O-])cc1O,[O-]/N=C/c1ccc(O)cc1[O-],[O-]c1ccc(/C=N/O)c([O-])c1	mol14262	O/N=C/c1ccc(O)cc1O
8.05	AttenGpKa training set	0	-1	O/N=C/c1ccc(O)cc1O,[O-]c1ccc(/C=[NH+]/O)c(O)c1,[O-]c1cc(O)ccc1/C=[NH+]/O	[O-]c1cc(O)ccc1/C=N/O,[O-]/N=C/c1ccc(O)cc1O,[O-]c1ccc(/C=[NH+]/O)c([O-])c1,[O-]c1ccc(/C=N/O)c(O)c1	mol14262	O/N=C/c1ccc(O)cc1O
8.45	AttenGpKa training set	0	-1	O=C(/C=N/O)c1cccs1	O=C(/C=N/[O-])c1cccs1	mol31547	O=C(/C=N/O)c1cccs1
10.585	AttenGpKa training set	0	-1	O/N=C/c1ccc(Cl)cc1	[O-]/N=C/c1ccc(Cl)cc1	mol13074	O/N=C/c1ccc(Cl)cc1
10.54	AttenGpKa training set	0	-1	C[C@@H]1CCC(=[NH+]/O)/C(=N\[O-])C1,C[C@@H]1CCC(=N/O)/C(=N\O)C1,C[C@@H]1CCC(=N/[O-])/C(=[NH+]\O)C1	C[C@@H]1CCC(=N/O)/C(=N\[O-])C1,C[C@@H]1CCC(=N/[O-])/C(=N\O)C1	mol31550	CC1CCC(=N/O)/C(=N\O)C1
10.61	AttenGpKa training set	-1	-2	C[C@H]1CCCC(=N/[O-])/C1=N\O,C[C@H]1CCCC(=N/O)/C1=N\[O-]	C[C@H]1CCCC(=N/[O-])/C1=N\[O-]	mol31551	CC1CCCC(=N/O)/C1=N\O
5.6	AttenGpKa training set	0	-1	O=C1C=C/C(=N\O)C=C1Cl	O=C1C=C/C(=N\[O-])C=C1Cl	mol31552	O=C1C=C/C(=N\O)C=C1Cl
5.7	AttenGpKa training set	0	-1	O=C1C=C/C(=N/O)C(Cl)=C1	O=C1C=C/C(=N/[O-])C(Cl)=C1	mol31553	O=C1C=C/C(=N/O)C(Cl)=C1
9.09	AttenGpKa training set	1	0	C/C(=N\O)C(C)(C)[NH2+]C(C)C,C/C(=[NH+]\O)C(C)(C)NC(C)C	C/C(=N\[O-])C(C)(C)[NH2+]C(C)C,C/C(=N\O)C(C)(C)NC(C)C	mol31555	C/C(=N\O)C(C)(C)NC(C)C
9.09	AttenGpKa training set	1	0	CCCNC(C)(C)/C(C)=[NH+]/O,CCC[NH2+]C(C)(C)/C(C)=N/O	CCCNC(C)(C)/C(C)=N/O,CCC[NH2+]C(C)(C)/C(C)=N/[O-]	mol31556	CCCNC(C)(C)/C(C)=N/O
7.2	AttenGpKa training set	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
9.25	AttenGpKa training set	0	-1	C/C(=N\O)C(=O)c1ccccc1	C/C(=N\[O-])C(=O)c1ccccc1	mol31558	C/C(=N\O)C(=O)c1ccccc1
8.85	AttenGpKa training set	0	-1	CC(=O)/C(=N/O)c1ccccc1	[CH2-]C(=O)/C(=N/O)c1ccccc1,CC(=O)/C(=N/[O-])c1ccccc1	mol31559	CC(=O)/C(=N/O)c1ccccc1
8.0	AttenGpKa training set	1	0	C=CC[n+]1ccccc1/C=N/O	C=CC[n+]1ccccc1/C=N/[O-],C=C[CH-][n+]1ccccc1/C=N/O	mol31560	C=CC[n+]1ccccc1/C=N/O
8.4	AttenGpKa training set	1	0	C=CC[n+]1ccc(/C=N/O)cc1	C=CC[n+]1ccc(/C=N/[O-])cc1,C=C[CH-][n+]1ccc(/C=N/O)cc1	mol31561	C=CC[n+]1ccc(/C=N/O)cc1
10.1	AttenGpKa training set	0	-1	NC(=O)/C(=N\O)c1ccccc1	[NH-]C(=O)/C(=N\O)c1ccccc1,NC(=O)/C(=N\[O-])c1ccccc1	mol31562	NC(=O)/C(=N\O)c1ccccc1
9.55	AttenGpKa training set	0	-1	NC(=O)/C(=N/O)c1ccccc1	[NH-]C(=O)/C(=N/O)c1ccccc1,NC(=O)/C(=N/[O-])c1ccccc1	mol31563	NC(=O)/C(=N/O)c1ccccc1
11.38	AttenGpKa training set	0	-1	C[NH+](C)c1ccc(/C=N/[O-])cc1,CN(C)c1ccc(/C=N/O)cc1	CN(C)c1ccc(/C=N/[O-])cc1	mol12617	CN(C)c1ccc(/C=N/O)cc1
7.46	AttenGpKa training set	0	-1	CS(=O)(=O)CC(=O)/C=N/O	CS(=O)(=O)CC(=O)/C=N/[O-]	mol20941	CS(=O)(=O)CC(=O)/C=N/O
11.1	AttenGpKa training set	-1	-2	CS(=O)(=O)CC(=O)/C=N/[O-]	CS(=O)(=O)[CH-]C(=O)/C=N/[O-]	mol20941	CS(=O)(=O)CC(=O)/C=N/O
10.85	AttenGpKa training set	0	-1	O/N=C/c1ccc2c(c1)OCO2	[O-]/N=C/c1ccc2c(c1)OCO2	mol12838	O/N=C/c1ccc2c(c1)OCO2
7.1	AttenGpKa training set	1	0	C[n+]1ccc(C(=O)C=NO)cc1	C[n+]1ccc(C(=O)C=N[O-])cc1	mol10784	C[n+]1ccc(C(=O)C=NO)cc1
7.2	AttenGpKa training set	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
10.03	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(/C=N/O)cc1	O=[N+]([O-])c1ccc(/C=N/[O-])cc1	mol12622	O=[N+]([O-])c1ccc(/C=N/O)cc1
10.74	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccccc1/C=N\O	O=[N+]([O-])c1ccccc1/C=N\[O-]	mol12625	O=[N+]([O-])c1ccccc1/C=N\O
10.06	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccccc1/C=N/O	O=[N+]([O-])c1ccccc1/C=N/[O-]	mol12626	O=[N+]([O-])c1ccccc1/C=N/O
10.74	AttenGpKa training set	0	-1	O=[N+]([O-])c1cccc(/C=N\O)c1	O=[N+]([O-])c1cccc(/C=N\[O-])c1	mol12623	O=[N+]([O-])c1cccc(/C=N\O)c1
10.15	AttenGpKa training set	0	-1	O=[N+]([O-])c1cccc(/C=N/O)c1	O=[N+]([O-])c1cccc(/C=N/[O-])c1	mol12624	O=[N+]([O-])c1cccc(/C=N/O)c1
9.72	AttenGpKa training set	-1	-2	C/C(=N\O)c1ccc([O-])cc1O,C/C(=[NH+]\O)c1ccc([O-])cc1[O-],C/C(=N\O)c1ccc(O)cc1[O-],C/C(=N\[O-])c1ccc(O)cc1O	C/C(=N\O)c1ccc([O-])cc1[O-],C/C(=N\[O-])c1ccc(O)cc1[O-],C/C(=N\[O-])c1ccc([O-])cc1O	mol31567	C/C(=N\O)c1ccc(O)cc1O
8.35	AttenGpKa training set	0	-1	C/C(=[NH+]\O)c1ccc([O-])cc1O,C/C(=N\O)c1ccc(O)cc1O,C/C(=[NH+]\O)c1ccc(O)cc1[O-]	C/C(=N\O)c1ccc([O-])cc1O,C/C(=[NH+]\O)c1ccc([O-])cc1[O-],C/C(=N\O)c1ccc(O)cc1[O-],C/C(=N\[O-])c1ccc(O)cc1O	mol31567	C/C(=N\O)c1ccc(O)cc1O
8.3	AttenGpKa training set	0	-1	[O-]/N=C/c1cc[n+](CCO)cc1,[O-]CC[n+]1ccc(/C=N/O)cc1,OC[CH-][n+]1ccc(/C=N/O)cc1	[O-]C[CH-][n+]1ccc(/C=N/O)cc1,[O-]/N=C/c1cc[n+]([CH-]CO)cc1,[O-]CC[n+]1ccc(/C=N/[O-])cc1	mol31568	OCC[n+]1ccc(/C=N/O)cc1
7.8	AttenGpKa training set	0	-1	[O-]CC[n+]1ccccc1/C=N/O,OC[CH-][n+]1ccccc1/C=N/O,[O-]/N=C/c1cccc[n+]1CCO	[O-]C[CH-][n+]1ccccc1/C=N/O,[O-]/N=C/c1cccc[n+]1[CH-]CO,[O-]CC[n+]1ccccc1/C=N/[O-]	mol31569	OCC[n+]1ccccc1/C=N/O
10.3	AttenGpKa training set	0	-1	C/C(=N\O)c1ccc(Cl)cc1	C/C(=N\[O-])c1ccc(Cl)cc1	mol31571	C/C(=N\O)c1ccc(Cl)cc1
8.3	AttenGpKa training set	-1	-2	CC1C/C(=N\[O-])C(=O)/C(=N/O)C1	CC1C/C(=N\[O-])C(=O)/C(=N/[O-])C1	mol31575	CC1C/C(=N\O)C(=O)/C(=N/O)C1
8.8	AttenGpKa training set	0	-1	O/N=C/c1cc(Cl)ccc1O,[O-]c1ccc(Cl)cc1/C=[NH+]/O	[O-]/N=C/c1cc(Cl)ccc1O,[O-]c1ccc(Cl)cc1/C=N/O	mol31576	O/N=C/c1cc(Cl)ccc1O
8.0	AttenGpKa training set	-2	-3	[O-]/N=C1\CCC/C(=N\[O-])C1=NO,[O-]N=C1/C(=N/[O-])CCC/C1=N\O	[O-]N=C1/C(=N/[O-])CCC/C1=N\[O-]	mol31577	ON=C1/C(=N/O)CCC/C1=N\O
10.81	AttenGpKa training set	-1	-2	CCCC(=N\[O-])/C(CCC)=N/O	CCCC(=N\[O-])/C(CCC)=N/[O-]	mol31578	CCCC(=N\O)/C(CCC)=N/O
9.09	AttenGpKa training set	1	0	CCCCNC(C)(C)/C(C)=[NH+]/O,CCCC[NH2+]C(C)(C)/C(C)=N/O	CCCCNC(C)(C)/C(C)=N/O,CCCC[NH2+]C(C)(C)/C(C)=N/[O-]	mol31579	CCCCNC(C)(C)/C(C)=N/O
10.1	AttenGpKa training set	0	-1	""	""	mol31580	C/C(=N\O)c1ccccc1N=[N+]=[N-]
10.8	AttenGpKa training set	0	-1	COc1ccccc1/C=C/C=N/O	COc1ccccc1/C=C/C=N/[O-]	mol13926	COc1ccccc1/C=C/C=N/O
11.35	AttenGpKa training set	0	-1	COc1ccccc1/C=C\C=N\O	COc1ccccc1/C=C\C=N\[O-]	mol31581	COc1ccccc1/C=C\C=N\O
11.25	AttenGpKa training set	0	-1	C/C(=N/O)c1ccc(N(C)C)cc1,C/C(=N/[O-])c1ccc([NH+](C)C)cc1	C/C(=N/[O-])c1ccc(N(C)C)cc1	mol31582	C/C(=N/O)c1ccc(N(C)C)cc1
8.87	AttenGpKa training set	0	-1	COC(=O)/C(=N/O)c1ccccc1	COC(=O)/C(=N/[O-])c1ccccc1	mol31585	COC(=O)/C(=N/O)c1ccccc1
10.28	AttenGpKa training set	0	-1	COC(=O)c1ccc(/C=N/O)cc1	COC(=O)c1ccc(/C=N/[O-])cc1	mol31586	COC(=O)c1ccc(/C=N/O)cc1
8.4	AttenGpKa training set	1	0	CCCC[n+]1ccc(/C=N/O)cc1	CCC[CH-][n+]1ccc(/C=N/O)cc1,CCCC[n+]1ccc(/C=N/[O-])cc1	mol31587	CCCC[n+]1ccc(/C=N/O)cc1
10.1	AttenGpKa training set	0	-1	C/C(=N\O)c1cccc([N+](=O)[O-])c1	C/C(=N\[O-])c1cccc([N+](=O)[O-])c1	mol31588	C/C(=N\O)c1cccc([N+](=O)[O-])c1
9.97	AttenGpKa training set	0	-1	C/C(=N/O)c1ccc([N+](=O)[O-])cc1	C/C(=N/[O-])c1ccc([N+](=O)[O-])cc1	mol31589	C/C(=N/O)c1ccc([N+](=O)[O-])cc1
6.0	AttenGpKa training set	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
10.85	AttenGpKa training set	0	-1	COc1ccc(/C=N/O)cc1OC	COc1ccc(/C=N/[O-])cc1OC	mol13963	COc1ccc(/C=N/O)cc1OC
11.81	AttenGpKa training set	-1	-2	COc1ccc(/C(C)=N/[O-])c(O)c1,COc1ccc(/C(C)=N/O)c([O-])c1	COc1ccc(/C(C)=N/[O-])c([O-])c1	mol31592	COc1ccc(/C(C)=N/O)c(O)c1
11.92	AttenGpKa training set	-1	-2	COc1ccc(O)c(/C(C)=N/[O-])c1,COc1ccc([O-])c(/C(C)=N/O)c1	COc1ccc([O-])c(/C(C)=N/[O-])c1	mol31593	COc1ccc(O)c(/C(C)=N/O)c1
11.56	AttenGpKa training set	-1	-2	COc1cccc(/C(C)=N/[O-])c1O,COc1cccc(/C(C)=N/O)c1[O-]	COc1cccc(/C(C)=N/[O-])c1[O-]	mol31594	COc1cccc(/C(C)=N/O)c1O
6.7	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc([O-])c(/C=[NH+]/O)c1,O=[N+]([O-])c1ccc(O)c(/C=N/O)c1	O=[N+]([O-])c1ccc([O-])c(/C=N/O)c1,O=[N+]([O-])c1ccc(O)c(/C=N/[O-])c1	mol31595	O=[N+]([O-])c1ccc(O)c(/C=N/O)c1
10.53	AttenGpKa training set	0	-1	CC(C)[C@H]1CCC(=[NH+]/O)/C(=N\[O-])C1,CC(C)[C@H]1CCC(=N/O)/C(=N\O)C1,CC(C)[C@H]1CCC(=N/[O-])/C(=[NH+]\O)C1	CC(C)[C@H]1CCC(=N/[O-])/C(=N\O)C1,CC(C)[C@H]1CCC(=N/O)/C(=N\[O-])C1	mol31597	CC(C)C1CCC(=N/O)/C(=N\O)C1
8.8	AttenGpKa training set	0	-1	C/C(=N\O)c1cc(Cl)ccc1O,C/C(=[NH+]\O)c1cc(Cl)ccc1[O-]	C/C(=N\O)c1cc(Cl)ccc1[O-],C/C(=N\[O-])c1cc(Cl)ccc1O	mol31598	C/C(=N\O)c1cc(Cl)ccc1O
8.0	AttenGpKa training set	-2	-3	CC1C/C(=N\[O-])C(=N[O-])/C(=N/O)C1,CC1C/C(=N\[O-])C(=NO)/C(=N/[O-])C1	CC1C/C(=N\[O-])C(=N[O-])/C(=N/[O-])C1	mol31599	CC1C/C(=N\O)C(=NO)/C(=N/O)C1
8.7	AttenGpKa training set	0	-1	CO/[NH+]=C1/C=C/C(=N\[O-])C=C1Cl,CO/N=C1/C=C/C(=N\O)C=C1Cl	CO/N=C1/C=C/C(=N\[O-])C=C1Cl	mol31600	CO/N=C1/C=C/C(=N\O)C=C1Cl
8.6	AttenGpKa training set	0	-1	CO/[NH+]=C1\C=C/C(=N/[O-])C(Cl)=C1,CO/N=C1\C=C/C(=N/O)C(Cl)=C1	CO/N=C1\C=C/C(=N/[O-])C(Cl)=C1	mol31601	CO/N=C1\C=C/C(=N/O)C(Cl)=C1
6.95	AttenGpKa training set	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
10.27	AttenGpKa training set	0	-1	O/N=C/c1cc(Cl)ccc1Cl	[O-]/N=C/c1cc(Cl)ccc1Cl	mol31602	O/N=C/c1cc(Cl)ccc1Cl
10.31	AttenGpKa training set	0	-1	O/N=C/c1ccc(C(F)(F)F)cc1	[O-]/N=C/c1ccc(C(F)(F)F)cc1	mol31603	O/N=C/c1ccc(C(F)(F)F)cc1
7.4	AttenGpKa training set	1	0	CCNCCS/C(=[NH+]\O)C(C)=O,CC[NH2+]CCS/C(=N\O)C(C)=O,CCNCCS/C(=N\O)C(C)=[OH+]	CC[NH2+]CCS/C(=N\[O-])C(C)=O,CCNCCS/C(=N\O)C(C)=O	mol31604	CCNCCS/C(=N\O)C(C)=O
7.82	AttenGpKa training set	1	0	""	""	mol31605	CN=[N+]=Nc1ccccc1/C(C)=N/O
8.23	AttenGpKa training set	1	0	""	""	mol31606	CN=[N+]=NCc1ccc(/C(C)=N/O)cc1
9.1	AttenGpKa training set	1	0	""	""	mol31607	CN=[N+]=Nc1cccc(/C(C)=N/O)c1
10.16	AttenGpKa training set	0	-1	O=[N+]([O-])c1cccc(/C=C/C=N/O)c1	O=[N+]([O-])c1cccc(/C=C/C=N/[O-])c1	mol13243	O=[N+]([O-])c1cccc(/C=C/C=N/O)c1
8.95	AttenGpKa training set	0	-1	CCOC(=O)/C(=N/O)c1ccccc1	CCOC(=O)/C(=N/[O-])c1ccccc1	mol31609	CCOC(=O)/C(=N/O)c1ccccc1
11.79	AttenGpKa training set	-1	-2	C/C(=N\O)c1c([O-])cccc1[N+](=O)[O-],C/C(=N\[O-])c1c(O)cccc1[N+](=O)[O-]	C/C(=N\[O-])c1c([O-])cccc1[N+](=O)[O-]	mol31611	C/C(=N\O)c1c(O)cccc1[N+](=O)[O-]
11.31	AttenGpKa training set	-1	-2	C/C(=N\[O-])c1cc([N+](=O)[O-])ccc1O,C/C(=N\O)c1cc([N+](=O)[O-])ccc1[O-]	C/C(=N\[O-])c1cc([N+](=O)[O-])ccc1[O-]	mol31612	C/C(=N\O)c1cc([N+](=O)[O-])ccc1O
7.4	AttenGpKa training set	0	-1	C/C(=[NH+]\O)c1cc([N+](=O)[O-])ccc1[O-],C/C(=N\O)c1cc([N+](=O)[O-])ccc1O	C/C(=N\[O-])c1cc([N+](=O)[O-])ccc1O,C/C(=N\O)c1cc([N+](=O)[O-])ccc1[O-]	mol31612	C/C(=N\O)c1cc([N+](=O)[O-])ccc1O
11.3	AttenGpKa training set	0	-1	ON=C(c1ccccc1)c1ccccc1	[O-]N=C(c1ccccc1)c1ccccc1	mol11850	ON=C(c1ccccc1)c1ccccc1
4.555	AttenGpKa training set	0	-1	O/N=C(Cl)/C(=N/O)c1ccccc1,[O-]/N=C(C(/Cl)=[NH+]/O)\c1ccccc1,[O-]/N=C(Cl)/C(=[NH+]/O)c1ccccc1	[O-]/N=C(C(/Cl)=N/O)\c1ccccc1,[O-]/N=C(Cl)/C(=N/O)c1ccccc1	mol31614	O/N=C(Cl)/C(=N/O)c1ccccc1
3.54	AttenGpKa training set	1	0	O/[NH+]=C(\c1ccccc1)c1ccccn1,O/N=C(\c1ccccc1)c1cccc[nH+]1	[O-]/N=C(\c1ccccc1)c1cccc[nH+]1,O/N=C(\c1ccccc1)c1ccccn1	mol31615	O/N=C(\c1ccccc1)c1ccccn1
11.1	AttenGpKa training set	0	-1	[O-]/N=C(\c1ccccc1)c1cccc[nH+]1,O/N=C(\c1ccccc1)c1ccccn1	[O-]/N=C(\c1ccccc1)c1ccccn1	mol31615	O/N=C(\c1ccccc1)c1ccccn1
10.59	AttenGpKa training set	0	-1	O/N=C/c1ccc(Br)cc1	[O-]/N=C/c1ccc(Br)cc1	mol31616	O/N=C/c1ccc(Br)cc1
5.7	AttenGpKa training set	0	-1	O=C1C=C/C(=N/O)C(Br)=C1	O=C1C=C/C(=N/[O-])C(Br)=C1	mol31617	O=C1C=C/C(=N/O)C(Br)=C1
5.55	AttenGpKa training set	0	-1	O=C1C=C/C(=N\O)C=C1Br	O=C1C=C/C(=N\[O-])C=C1Br	mol31618	O=C1C=C/C(=N\O)C=C1Br
8.6	AttenGpKa training set	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
9.0	AttenGpKa training set	0	-1	O=C(/C(=N/O)c1ccco1)c1ccco1	O=C(/C(=N/[O-])c1ccco1)c1ccco1	mol31620	O=C(/C(=N/O)c1ccco1)c1ccco1
9.43	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(/C=N/O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc(/C=N/[O-])c([N+](=O)[O-])c1	mol31621	O=[N+]([O-])c1ccc(/C=N/O)c([N+](=O)[O-])c1
9.3	AttenGpKa training set	0	-1	[O-]c1ccccc1/C(=[NH+]/O)c1ccccc1,O/N=C(\c1ccccc1)c1ccccc1O	[O-]c1ccccc1/C(=N/O)c1ccccc1,[O-]/N=C(\c1ccccc1)c1ccccc1O	mol31623	O/N=C(\c1ccccc1)c1ccccc1O
7.9	AttenGpKa training set	1	0	O/N=C/c1cccc[n+]1Cc1ccccc1	[O-]/N=C/c1cccc[n+]1Cc1ccccc1,O/N=C/c1cccc[n+]1[CH-]c1ccccc1	mol31624	O/N=C/c1cccc[n+]1Cc1ccccc1
8.3	AttenGpKa training set	1	0	Cn1cc[n+](Cc2ccccc2)c1/C=N/O	Cn1cc[n+]([CH-]c2ccccc2)c1/C=N/O,Cn1cc[n+](Cc2ccccc2)c1/C=N/[O-]	mol31625	Cn1cc[n+](Cc2ccccc2)c1/C=N/O
8.8	AttenGpKa training set	0	-1	O=C(/C(=N/O)c1ccccc1)c1ccccc1	O=C(/C(=N/[O-])c1ccccc1)c1ccccc1	mol15188	O=C(/C(=N/O)c1ccccc1)c1ccccc1
10.0	AttenGpKa training set	0	-1	O=C(/C(=N\O)c1ccccc1)c1ccccc1	O=C(/C(=N\[O-])c1ccccc1)c1ccccc1	mol15187	O=C(/C(=N\O)c1ccccc1)c1ccccc1
8.6	AttenGpKa training set	0	-1	CO/[NH+]=C1\C=C/C(=N/[O-])C(Br)=C1,CO/N=C1\C=C/C(=N/O)C(Br)=C1	CO/N=C1\C=C/C(=N/[O-])C(Br)=C1	mol31629	CO/N=C1\C=C/C(=N/O)C(Br)=C1
8.7	AttenGpKa training set	0	-1	CO/N=C1/C=C/C(=N\O)C=C1Br,CO/[NH+]=C1/C=C/C(=N\[O-])C=C1Br	CO/N=C1/C=C/C(=N\[O-])C=C1Br	mol31630	CO/N=C1/C=C/C(=N\O)C=C1Br
9.6	AttenGpKa training set	1	0	CCc1cc[n+](C/C(=N/O)c2ccccc2)cc1	CCc1cc[n+](C/C(=N/[O-])c2ccccc2)cc1,CCc1cc[n+]([CH-]/C(=N/O)c2ccccc2)cc1	mol31633	CCc1cc[n+](C/C(=N/O)c2ccccc2)cc1
10.85	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(/C(=N/O)c2ccccc2)cc1	O=[N+]([O-])c1ccc(/C(=N/[O-])c2ccccc2)cc1	mol31634	O=[N+]([O-])c1ccc(/C(=N/O)c2ccccc2)cc1
10.47	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(/C(=N\O)c2ccccc2)cc1	O=[N+]([O-])c1ccc(/C(=N\[O-])c2ccccc2)cc1	mol31635	O=[N+]([O-])c1ccc(/C(=N\O)c2ccccc2)cc1
8.05	AttenGpKa training set	2	1	C[n+]1ccn(CCC[n+]2ccc(/C=N/O)cc2)c1	C[n+]1ccn(CCC[n+]2ccc(/C=N/[O-])cc2)c1	mol14915	C[n+]1ccn(CCC[n+]2ccc(/C=N/O)cc2)c1
9.0	AttenGpKa training set	0	-1	[O-]c1ccc(Cl)cc1/C(=[NH+]/O)c1ccccc1,O/N=C(\c1ccccc1)c1cc(Cl)ccc1O	[O-]/N=C(\c1ccccc1)c1cc(Cl)ccc1O,[O-]c1ccc(Cl)cc1/C(=N/O)c1ccccc1	mol31636	O/N=C(\c1ccccc1)c1cc(Cl)ccc1O
7.6	AttenGpKa training set	1	0	CCNCCS/C(=[NH+]\O)C(=O)c1ccccc1,CC[NH2+]CCS/C(=N\O)C(=O)c1ccccc1,CCNCCS/C(=N\O)C(=[OH+])c1ccccc1	CCNCCS/C(=N\O)C(=O)c1ccccc1,CC[NH2+]CCS/C(=N\[O-])C(=O)c1ccccc1	mol31637	CCNCCS/C(=N\O)C(=O)c1ccccc1
8.0	AttenGpKa training set	0	-1	[O-]c1cccc2c1/C(=N\O)c1ccccc1/C2=[NH+]/O,[O-]c1cccc2c1/C(=[NH+]\O)c1ccccc1/C2=N/O,[O-]/N=C1/c2ccccc2/C(=[NH+]/O)c2cccc(O)c21,O/N=C1/c2ccccc2/C(=N/O)c2c(O)cccc21,[O-]/N=C1/c2ccccc2/C(=[NH+]/O)c2c(O)cccc21	[O-]/N=C1/c2ccccc2/C(=N/O)c2c(O)cccc21,[O-]/N=C1/c2ccccc2/C(=[NH+]/O)c2c([O-])cccc21,[O-]c1cccc2c1/C(=N\O)c1ccccc1/C2=N/O,[O-]/N=C1/c2ccccc2/C(=N/O)c2cccc(O)c21,[O-]/N=C1/c2ccccc2/C(=[NH+]/O)c2cccc([O-])c21	mol31638	O/N=C1/c2ccccc2/C(=N/O)c2c(O)cccc21
7.3	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc([O-])c(/C(=[NH+]/O)c2ccccc2)c1,O=[N+]([O-])c1ccc(O)c(/C(=N/O)c2ccccc2)c1	O=[N+]([O-])c1ccc(O)c(/C(=N/[O-])c2ccccc2)c1,O=[N+]([O-])c1ccc([O-])c(/C(=N/O)c2ccccc2)c1	mol31640	O=[N+]([O-])c1ccc(O)c(/C(=N/O)c2ccccc2)c1
8.0	AttenGpKa training set	1	0	CNCCS/C(=[NH+]\O)C(=O)c1ccc(OC)cc1,CNCCS/C(=N\O)C(=[OH+])c1ccc(OC)cc1,C[NH2+]CCS/C(=N\O)C(=O)c1ccc(OC)cc1	C[NH2+]CCS/C(=N\[O-])C(=O)c1ccc(OC)cc1,CNCCS/C(=N\O)C(=O)c1ccc(OC)cc1	mol31641	CNCCS/C(=N\O)C(=O)c1ccc(OC)cc1
8.1	AttenGpKa training set	1	0	[O-]/N=C/c1cc[n+](CC[n+]2ccc(/C=N/O)cc2)cc1,O/N=C/c1cc[n+]([CH-]C[n+]2ccc(/C=N/O)cc2)cc1	[O-]/N=C/c1cc[n+]([CH-]C[n+]2ccc(/C=N/O)cc2)cc1,[O-]/N=C/c1cc[n+](CC[n+]2ccc(/C=N/[O-])cc2)cc1,[O-]/N=C/c1cc[n+](C[CH-][n+]2ccc(/C=N/O)cc2)cc1,O/N=C/c1cc[n+]([CH-][CH-][n+]2ccc(/C=N/O)cc2)cc1	mol31642	O/N=C/c1cc[n+](CC[n+]2ccc(/C=N/O)cc2)cc1
7.82	AttenGpKa training set	1	0	CC[NH2+]CCS/C(=N\O)C(=O)c1ccc(OC)cc1,CCNCCS/C(=N\O)C(=[OH+])c1ccc(OC)cc1,CCNCCS/C(=[NH+]\O)C(=O)c1ccc(OC)cc1	CC[NH2+]CCS/C(=N\[O-])C(=O)c1ccc(OC)cc1,CCNCCS/C(=N\O)C(=O)c1ccc(OC)cc1	mol31643	CCNCCS/C(=N\O)C(=O)c1ccc(OC)cc1
8.42	AttenGpKa training set	1	0	CNCCCS/C(=N\O)C(=[OH+])c1ccc(OC)cc1,C[NH2+]CCCS/C(=N\O)C(=O)c1ccc(OC)cc1,CNCCCS/C(=[NH+]\O)C(=O)c1ccc(OC)cc1	CNCCCS/C(=N\O)C(=O)c1ccc(OC)cc1,C[NH2+]CCCS/C(=N\[O-])C(=O)c1ccc(OC)cc1	mol31644	CNCCCS/C(=N\O)C(=O)c1ccc(OC)cc1
8.55	AttenGpKa training set	1	0	[O-]/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/O)cc2)cc1	[O-]/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/[O-])cc2)cc1	mol17955	O/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/O)cc2)cc1
7.995	AttenGpKa training set	1	0	[O-]/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/O)cc2)cc1	[O-]/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/[O-])cc2)cc1	mol17955	O/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/O)cc2)cc1
6.98	AttenGpKa training set	1	0	CCCCOC(=O)/C(C[n+]1cccc2ccccc21)=N\O	CCCCOC(=O)/C(C[n+]1cccc2ccccc21)=N\[O-],CCCCOC(=O)/C([CH-][n+]1cccc2ccccc21)=N\O	mol31645	CCCCOC(=O)/C(C[n+]1cccc2ccccc21)=N\O
7.46	AttenGpKa training set	1	0	[O-]/N=C/c1cc[n+](COC[n+]2ccc(/C=N/O)cc2)cc1	[O-]/N=C/c1cc[n+](COC[n+]2ccc(/C=N/[O-])cc2)cc1	mol16526	O/N=C/c1cc[n+](COC[n+]2ccc(/C=N/O)cc2)cc1
8.47	AttenGpKa training set	1	0	[O-]/N=C/c1cc[n+](COC[n+]2ccc(/C=N/O)cc2)cc1	[O-]/N=C/c1cc[n+](COC[n+]2ccc(/C=N/[O-])cc2)cc1	mol16526	O/N=C/c1cc[n+](COC[n+]2ccc(/C=N/O)cc2)cc1
7.13	AttenGpKa training set	2	1	NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/O)cc1	NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/[O-])cc1	mol15376	NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/O)cc1
7.82	AttenGpKa training set	1	0	CCN(C)CCS/C(=[NH+]\O)C(=O)c1ccc(OC)cc1,CCN(C)CCS/C(=N\O)C(=[OH+])c1ccc(OC)cc1,CC[NH+](C)CCS/C(=N\O)C(=O)c1ccc(OC)cc1	CCN(C)CCS/C(=N\O)C(=O)c1ccc(OC)cc1,CC[NH+](C)CCS/C(=N\[O-])C(=O)c1ccc(OC)cc1	mol31646	CCN(C)CCS/C(=N\O)C(=O)c1ccc(OC)cc1
8.01	AttenGpKa training set	1	0	COc1ccc(C(=[OH+])/C(=N/O)SCCNC(C)C)cc1,COc1ccc(C(=O)/C(=[NH+]/O)SCCNC(C)C)cc1,COc1ccc(C(=O)/C(=N/O)SCC[NH2+]C(C)C)cc1	COc1ccc(C(=O)/C(=N/[O-])SCC[NH2+]C(C)C)cc1,COc1ccc(C(=O)/C(=N/O)SCCNC(C)C)cc1	mol31647	COc1ccc(C(=O)/C(=N/O)SCCNC(C)C)cc1
7.14	AttenGpKa training set	1	0	CCNCCS/C(=[NH+]\O)C(=O)c1ccc([N+](=O)[O-])cc1,CC[NH2+]CCS/C(=N\O)C(=O)c1ccc([N+](=O)[O-])cc1	CCNCCS/C(=N\O)C(=O)c1ccc([N+](=O)[O-])cc1,CC[NH2+]CCS/C(=N\[O-])C(=O)c1ccc([N+](=O)[O-])cc1	mol31648	CCNCCS/C(=N\O)C(=O)c1ccc([N+](=O)[O-])cc1
8.3	AttenGpKa training set	1	0	O/N=C/c1cc[n+]([CH-]CCC[n+]2ccc(/C=N/O)cc2)cc1,[O-]/N=C/c1cc[n+](CCCC[n+]2ccc(/C=N/O)cc2)cc1	O/N=C/c1cc[n+]([CH-]CC[CH-][n+]2ccc(/C=N/O)cc2)cc1,[O-]/N=C/c1cc[n+](CCC[CH-][n+]2ccc(/C=N/O)cc2)cc1,[O-]/N=C/c1cc[n+]([CH-]CCC[n+]2ccc(/C=N/O)cc2)cc1,[O-]/N=C/c1cc[n+](CCCC[n+]2ccc(/C=N/[O-])cc2)cc1	mol31649	O/N=C/c1cc[n+](CCCC[n+]2ccc(/C=N/O)cc2)cc1
9.28	AttenGpKa training set	1	0	CCNCCS/C(=[NH+]\O)c1ccc(Br)cc1,CC[NH2+]CCS/C(=N\O)c1ccc(Br)cc1	CCNCCS/C(=N\O)c1ccc(Br)cc1,CC[NH2+]CCS/C(=N\[O-])c1ccc(Br)cc1	mol31650	CCNCCS/C(=N\O)c1ccc(Br)cc1
8.4	AttenGpKa training set	1	0	[O-]/N=C/c1cc[n+](CCCCC[n+]2ccc(/C=N/O)cc2)cc1,O/N=C/c1cc[n+]([CH-]CCCC[n+]2ccc(/C=N/O)cc2)cc1	[O-]/N=C/c1cc[n+](CCCC[CH-][n+]2ccc(/C=N/O)cc2)cc1,[O-]/N=C/c1cc[n+]([CH-]CCCC[n+]2ccc(/C=N/O)cc2)cc1,O/N=C/c1cc[n+]([CH-]CCC[CH-][n+]2ccc(/C=N/O)cc2)cc1,[O-]/N=C/c1cc[n+](CCCCC[n+]2ccc(/C=N/[O-])cc2)cc1	mol31651	O/N=C/c1cc[n+](CCCCC[n+]2ccc(/C=N/O)cc2)cc1
7.33	AttenGpKa training set	1	0	[CH2-][n+]1cccc(OCCCOc2ccc[n+](C)c2/C=N/O)c1/C=N/O,C[n+]1cccc(OCCCOc2ccc[n+](C)c2/C=N/O)c1/C=N/[O-]	C[n+]1cccc(OCCCOc2ccc[n+](C)c2/C=N/[O-])c1/C=N/[O-],[CH2-][n+]1cccc(OCCCOc2ccc[n+](C)c2/C=N/O)c1/C=N/[O-],[CH2-][n+]1cccc(OCCCOc2ccc[n+]([CH2-])c2/C=N/O)c1/C=N/O,[CH2-][n+]1cccc(OCCCOc2ccc[n+](C)c2/C=N/[O-])c1/C=N/O	mol31653	C[n+]1cccc(OCCCOc2ccc[n+](C)c2/C=N/O)c1/C=N/O
8.5	AttenGpKa training set	1	0	O/N=C/c1cc[n+]([CH-]CCCCCCCCC[n+]2ccc(/C=N/O)cc2)cc1,[O-]/N=C/c1cc[n+](CCCCCCCCCC[n+]2ccc(/C=N/O)cc2)cc1	[O-]/N=C/c1cc[n+](CCCCCCCCC[CH-][n+]2ccc(/C=N/O)cc2)cc1,O/N=C/c1cc[n+]([CH-]CCCCCCCC[CH-][n+]2ccc(/C=N/O)cc2)cc1,[O-]/N=C/c1cc[n+]([CH-]CCCCCCCCC[n+]2ccc(/C=N/O)cc2)cc1,[O-]/N=C/c1cc[n+](CCCCCCCCCC[n+]2ccc(/C=N/[O-])cc2)cc1	mol31655	O/N=C/c1cc[n+](CCCCCCCCCC[n+]2ccc(/C=N/O)cc2)cc1