pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
1.67	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)O)cc1C(=O)O	Nc1ccc(S(=O)(=O)[O-])cc1C(=O)O,Nc1ccc(S(=O)(=O)O)cc1C(=O)[O-]	mol10336	Nc1ccc(S(=O)(=O)O)cc1C(=O)O
4.61	IUPAC digitized pKa	-1	-2	Nc1ccc(S(=O)(=O)[O-])cc1C(=O)O,Nc1ccc(S(=O)(=O)O)cc1C(=O)[O-]	Nc1ccc(S(=O)(=O)[O-])cc1C(=O)[O-]	mol10336	Nc1ccc(S(=O)(=O)O)cc1C(=O)O
4.7	IUPAC digitized pKa	-1	-2	Nc1ccc(S(=O)(=O)[O-])cc1C(=O)O,Nc1ccc(S(=O)(=O)O)cc1C(=O)[O-]	Nc1ccc(S(=O)(=O)[O-])cc1C(=O)[O-]	mol10336	Nc1ccc(S(=O)(=O)O)cc1C(=O)O
4.69	IUPAC digitized pKa	-1	-2	Nc1ccc(S(=O)(=O)[O-])cc1C(=O)O,Nc1ccc(S(=O)(=O)O)cc1C(=O)[O-]	Nc1ccc(S(=O)(=O)[O-])cc1C(=O)[O-]	mol10336	Nc1ccc(S(=O)(=O)O)cc1C(=O)O
4.65	IUPAC digitized pKa	-1	-2	Nc1ccc(S(=O)(=O)[O-])cc1C(=O)O,Nc1ccc(S(=O)(=O)O)cc1C(=O)[O-]	Nc1ccc(S(=O)(=O)[O-])cc1C(=O)[O-]	mol10336	Nc1ccc(S(=O)(=O)O)cc1C(=O)O
4.69999980926514	QSARToolbox	-1	-2	Nc1ccc(S(=O)(=O)[O-])cc1C(=O)O,Nc1ccc(S(=O)(=O)O)cc1C(=O)[O-]	Nc1ccc(S(=O)(=O)[O-])cc1C(=O)[O-]	mol10336	Nc1ccc(S(=O)(=O)O)cc1C(=O)O