pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.1	IUPAC digitized pKa	0	-1	NCCc1c[nH]c2ccc(O)cc12,[NH3+]CCc1c[nH]c2ccc([O-])cc12	NCCc1c[nH]c2ccc([O-])cc12	mol2573	NCCc1c[nH]c2ccc(O)cc12
9.97	Organic Oxygen Acids and Nitrogen Bases	0	-1	NCCc1c[nH]c2ccc(O)cc12,[NH3+]CCc1c[nH]c2ccc([O-])cc12	NCCc1c[nH]c2ccc([O-])cc12	mol2573	NCCc1c[nH]c2ccc(O)cc12
10.0	OCHEM	0	-1	NCCc1c[nH]c2ccc(O)cc12,[NH3+]CCc1c[nH]c2ccc([O-])cc12	NCCc1c[nH]c2ccc([O-])cc12	mol2573	NCCc1c[nH]c2ccc(O)cc12
11.1000003814697	QSARToolbox	0	-1	NCCc1c[nH]c2ccc(O)cc12,[NH3+]CCc1c[nH]c2ccc([O-])cc12	NCCc1c[nH]c2ccc([O-])cc12	mol2573	NCCc1c[nH]c2ccc(O)cc12
10.0100002288818	QSARToolbox	0	-1	NCCc1c[nH]c2ccc(O)cc12,[NH3+]CCc1c[nH]c2ccc([O-])cc12	NCCc1c[nH]c2ccc([O-])cc12	mol2573	NCCc1c[nH]c2ccc(O)cc12
11.0	AttenGpKa training set	0	-1	NCCc1c[nH]c2ccc(O)cc12,[NH3+]CCc1c[nH]c2ccc([O-])cc12	NCCc1c[nH]c2ccc([O-])cc12	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	mol2573	NCCc1c[nH]c2ccc(O)cc12
9.8	IUPAC digitized pKa	1	0	[NH3+]CCc1c[nH]c2ccc(O)cc12	NCCc1c[nH]c2ccc(O)cc12,[NH3+]CCc1c[nH]c2ccc([O-])cc12	mol2573	NCCc1c[nH]c2ccc(O)cc12
10.0	IUPAC digitized pKa	1	0	[NH3+]CCc1c[nH]c2ccc(O)cc12	NCCc1c[nH]c2ccc(O)cc12,[NH3+]CCc1c[nH]c2ccc([O-])cc12	mol2573	NCCc1c[nH]c2ccc(O)cc12
4.90000009536743	QSARToolbox	1	0	[NH3+]CCc1c[nH]c2ccc(O)cc12	NCCc1c[nH]c2ccc(O)cc12,[NH3+]CCc1c[nH]c2ccc([O-])cc12	mol2573	NCCc1c[nH]c2ccc(O)cc12
18.875	AttenGpKa training set	-1	-2	NCCc1c[nH]c2ccc([O-])cc12	NCCc1c[n-]c2ccc([O-])cc12	mol2573	NCCc1c[nH]c2ccc(O)cc12