pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.89	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1	mol11789	Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1
8.07	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1	mol11789	Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1
6.66	OCHEM	0	-1	Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1	mol11789	Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1
8.8900003	OCHEM	0	-1	Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1	mol11789	Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1
8.89000034332275	QSARToolbox	0	-1	Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1	mol11789	Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1
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
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