pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.61	euroSAMPL1	0	-1	Cn1[nH+]c(C(=O)[O-])cc1-c1ccco1,Cn1nc(C(=O)O)cc1-c1ccco1	Cn1nc(C(=O)[O-])cc1-c1ccco1	euroSAMPL-01	Cn1nc(C(=O)O)cc1-c1ccco1
2.91	euroSAMPL1	0	-1	O=C(O)Cn1cc(-c2ccccc2)ccc1=O	O=C([O-])Cn1cc(-c2ccccc2)ccc1=O	euroSAMPL-02	O=C(O)Cn1cc(-c2ccccc2)ccc1=O
5.02	euroSAMPL1	1	0	COc1ccc(-c2cccc[nH+]2)cc1	COc1ccc(-c2ccccn2)cc1	euroSAMPL-03	COc1ccc(-c2ccccn2)cc1
6.1	euroSAMPL1	1	0	CC(C)(C)c1cc(N)[nH+]cn1,CC(C)(C)c1cc([NH3+])ncn1,CC(C)(C)c1cc(N)nc[nH+]1	CC(C)(C)c1cc(N)ncn1	euroSAMPL-04	CC(C)(C)c1cc(N)ncn1
8.99	euroSAMPL1	1	0	NC(=O)c1ccc(C[NH3+])cc1	NCc1ccc(C(N)=O)cc1	euroSAMPL-05	NCc1ccc(C(N)=O)cc1
4.24	euroSAMPL1	0	-1	CN1C(=O)Cc2cc(C(=O)O)ccc21	CN1C(=O)Cc2cc(C(=O)[O-])ccc21	euroSAMPL-06	CN1C(=O)Cc2cc(C(=O)O)ccc21
4.58	euroSAMPL1	1	0	Br.Cc1ccc(-c2csc(N)[nH+]2)cc1,Br.Cc1ccc(-c2csc([NH3+])n2)cc1	Br.Cc1ccc(-c2csc(N)n2)cc1	euroSAMPL-07	Br.Cc1ccc(-c2csc(N)n2)cc1
8.5	euroSAMPL1	0	-1	O=C(NCc1ccccc1)c1ccc(O)cc1	O=C(NCc1ccccc1)c1ccc([O-])cc1	euroSAMPL-08	O=C(NCc1ccccc1)c1ccc(O)cc1
4.4	euroSAMPL1	0	-1	CC(C)(C)C(=O)N1CC[NH+](c2ccc(C(=O)[O-])cc2)CC1,CC(C)(C)C(=O)N1CCN(c2ccc(C(=O)O)cc2)CC1	CC(C)(C)C(=O)N1CCN(c2ccc(C(=O)[O-])cc2)CC1	euroSAMPL-09	CC(C)(C)C(=O)N1CCN(c2ccc(C(=O)O)cc2)CC1
4.65	euroSAMPL1	0	-1	COc1cc(N)c(Cl)cc1C(=O)O,COc1cc([NH3+])c(Cl)cc1C(=O)[O-]	COc1cc(N)c(Cl)cc1C(=O)[O-]	euroSAMPL-10	COc1cc(N)c(Cl)cc1C(=O)O
3.73	euroSAMPL1	0	-1	O=C(O)c1ccc2cccnc2n1,O=C([O-])c1ccc2cccnc2[nH+]1,O=C([O-])c1ccc2ccc[nH+]c2n1	O=C([O-])c1ccc2cccnc2n1	euroSAMPL-11	O=C(O)c1ccc2cccnc2n1
3.67	euroSAMPL1	0	-1	CC(=O)Nc1cc(C(=O)O)ccn1,CC(=O)Nc1cc(C(=O)[O-])cc[nH+]1	CC(=O)Nc1cc(C(=O)[O-])ccn1	euroSAMPL-12	CC(=O)Nc1cc(C(=O)O)ccn1
8.15	euroSAMPL1	0	-1	Oc1ccc(-c2nnco2)cc1,[O-]c1ccc(-c2n[nH+]co2)cc1,[O-]c1ccc(-c2[nH+]nco2)cc1	[O-]c1ccc(-c2nnco2)cc1	euroSAMPL-13	Oc1ccc(-c2nnco2)cc1
7.41	euroSAMPL1	0	-1	Cc1[nH+]cnc([O-])c1Br,Cc1ncnc(O)c1Br	Cc1ncnc([O-])c1Br	euroSAMPL-14	Cc1ncnc(O)c1Br
5.18	euroSAMPL1	0	-1	CC(=O)c1sc2ccccc2c1O	CC(=O)c1sc2ccccc2c1[O-]	euroSAMPL-15	CC(=O)c1sc2ccccc2c1O
9.46	euroSAMPL1	0	-1	CC(C)CC(=O)Nc1cccc(O)c1	CC(C)CC(=O)Nc1cccc([O-])c1	euroSAMPL-16	CC(C)CC(=O)Nc1cccc(O)c1
3.79	euroSAMPL1	0	-1	O=C(O)c1cccc(-n2cccc2)c1	O=C([O-])c1cccc(-n2cccc2)c1	euroSAMPL-17	O=C(O)c1cccc(-n2cccc2)c1
8.96	euroSAMPL1	0	-1	CCc1cc2c(=O)[nH]cnc2s1	CCc1cc2c(=O)[n-]cnc2s1	euroSAMPL-18	CCc1cc2c(=O)[nH]cnc2s1
6.76	euroSAMPL1	1	0	Cc1[nH+]c2ccccn2c1CO	Cc1nc2ccccn2c1CO	euroSAMPL-19	Cc1nc2ccccn2c1CO
4.24	euroSAMPL1	0	-1	CN1C(=O)C(C)(C)c2cc(C(=O)O)ccc21	CN1C(=O)C(C)(C)c2cc(C(=O)[O-])ccc21	euroSAMPL-20	CN1C(=O)C(C)(C)c2cc(C(=O)O)ccc21
3.05	euroSAMPL1	0	-1	CC(C)(C)c1cc2nc(C3CC3)cc(C(=O)O)n2n1,CC(C)(C)c1cc2nc(C3CC3)cc(C(=O)[O-])n2[nH+]1,CC(C)(C)c1cc2[nH+]c(C3CC3)cc(C(=O)[O-])n2n1	CC(C)(C)c1cc2nc(C3CC3)cc(C(=O)[O-])n2n1	euroSAMPL-21	CC(C)(C)c1cc2nc(C3CC3)cc(C(=O)O)n2n1
8.93	euroSAMPL1	0	-1	CN(C)C(=O)c1ccccc1O	CN(C)C(=O)c1ccccc1[O-]	euroSAMPL-22	CN(C)C(=O)c1ccccc1O
3.16	euroSAMPL1	0	-1	CCc1ncc(C(=O)O)c(C)n1,CCc1ncc(C(=O)[O-])c(C)[nH+]1,CCc1nc(C)c(C(=O)[O-])c[nH+]1	CCc1ncc(C(=O)[O-])c(C)n1	euroSAMPL-23	CCc1ncc(C(=O)O)c(C)n1
7.63	euroSAMPL1	1	0	Cc1cc([NH+]2CCOCC2)c2ccccc2n1,Cc1cc(N2CCOCC2)c2ccccc2[nH+]1	Cc1cc(N2CCOCC2)c2ccccc2n1	euroSAMPL-24	Cc1cc(N2CCOCC2)c2ccccc2n1
5.75	euroSAMPL1	1	0	Cc1cc2[nH+]cn(CCC(N)=O)c2cc1C	Cc1cc2ncn(CCC(N)=O)c2cc1C	euroSAMPL-25	Cc1cc2ncn(CCC(N)=O)c2cc1C
9.24	euroSAMPL1	0	-1	O=c1[nH]cnc2ccc(F)cc12	O=c1[n-]cnc2ccc(F)cc12	euroSAMPL-26	O=c1[nH]cnc2ccc(F)cc12
4.47	euroSAMPL1	1	0	NC(=O)c1ccc(-c2cccc[nH+]2)cc1	NC(=O)c1ccc(-c2ccccn2)cc1	euroSAMPL-27	NC(=O)c1ccc(-c2ccccn2)cc1
5.95	euroSAMPL1	1	0	Cn1cc[nH+]c1-c1cccnc1,Cn1ccnc1-c1ccc[nH+]c1	Cn1ccnc1-c1cccnc1	euroSAMPL-28	Cn1ccnc1-c1cccnc1
3.28	euroSAMPL1	0	-1	Cc1ccc(-n2nnc(C(=O)O)c2C2CC2)cc1,Cc1ccc(-n2[nH+]nc(C(=O)[O-])c2C2CC2)cc1,Cc1ccc(-n2n[nH+]c(C(=O)[O-])c2C2CC2)cc1	Cc1ccc(-n2nnc(C(=O)[O-])c2C2CC2)cc1	euroSAMPL-29	Cc1ccc(-n2nnc(C(=O)O)c2C2CC2)cc1
7.89	euroSAMPL1	0	-1	O=C(NCCO)c1cc2ccccc2cc1O	O=C(NCCO)c1cc2ccccc2cc1[O-]	euroSAMPL-30	O=C(NCCO)c1cc2ccccc2cc1O
2.87	euroSAMPL1	0	-1	O=C(O)CN1C(=O)COc2ccccc21	O=C([O-])CN1C(=O)COc2ccccc21	euroSAMPL-31	O=C(O)CN1C(=O)COc2ccccc21
6.64	euroSAMPL1	1	0	CN1CCN(C(=O)c2cc(-c3ccccc3)o[nH+]2)CC1,C[NH+]1CCN(C(=O)c2cc(-c3ccccc3)on2)CC1	CN1CCN(C(=O)c2cc(-c3ccccc3)on2)CC1	euroSAMPL-32	CN1CCN(C(=O)c2cc(-c3ccccc3)on2)CC1
6.79	euroSAMPL1	1	0	c1csc(-c2c[nH+]c3n2CCC3)c1	c1csc(-c2cnc3n2CCC3)c1	euroSAMPL-33	c1csc(-c2cnc3n2CCC3)c1
4.04	euroSAMPL1	0	-1	CSCc1ccc(C(=O)O)cc1	CSCc1ccc(C(=O)[O-])cc1	euroSAMPL-34	CSCc1ccc(C(=O)O)cc1
6.3	euroSAMPL1	1	0	Nc1ccc(-c2ccccc2)c[nH+]1,[NH3+]c1ccc(-c2ccccc2)cn1	Nc1ccc(-c2ccccc2)cn1	euroSAMPL-35	Nc1ccc(-c2ccccc2)cn1