pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.02	Datawarrior	0	-1	Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)cc1	Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)[O-])cc2)cc1	mol14736	Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)cc1
4.01999998092651	QSARToolbox	0	-1	Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)cc1	Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)[O-])cc2)cc1	mol14736	Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)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	mol14736	Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)cc1