pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.47	IUPAC digitized pKa	0	-1	NS(=O)(=O)c1ccc(C(=O)O)cc1	NS(=O)(=O)c1ccc(C(=O)[O-])cc1	mol10333	NS(=O)(=O)c1ccc(C(=O)O)cc1
3.53	Datawarrior	0	-1	NS(=O)(=O)c1ccc(C(=O)O)cc1	NS(=O)(=O)c1ccc(C(=O)[O-])cc1	mol10333	NS(=O)(=O)c1ccc(C(=O)O)cc1
3.47000002861023	QSARToolbox	0	-1	NS(=O)(=O)c1ccc(C(=O)O)cc1	NS(=O)(=O)c1ccc(C(=O)[O-])cc1	mol10333	NS(=O)(=O)c1ccc(C(=O)O)cc1
3.63000011444092	QSARToolbox	0	-1	NS(=O)(=O)c1ccc(C(=O)O)cc1	NS(=O)(=O)c1ccc(C(=O)[O-])cc1	mol10333	NS(=O)(=O)c1ccc(C(=O)O)cc1
3.51999998092651	QSARToolbox	0	-1	NS(=O)(=O)c1ccc(C(=O)O)cc1	NS(=O)(=O)c1ccc(C(=O)[O-])cc1	mol10333	NS(=O)(=O)c1ccc(C(=O)O)cc1
3.50999999046326	QSARToolbox	0	-1	NS(=O)(=O)c1ccc(C(=O)O)cc1	NS(=O)(=O)c1ccc(C(=O)[O-])cc1	mol10333	NS(=O)(=O)c1ccc(C(=O)O)cc1