pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.54	IUPAC digitized pKa	0	-1	NS(=O)(=O)c1cccc(C(=O)O)c1	NS(=O)(=O)c1cccc(C(=O)[O-])c1	mol10332	NS(=O)(=O)c1cccc(C(=O)O)c1
3.61	Datawarrior	0	-1	NS(=O)(=O)c1cccc(C(=O)O)c1	NS(=O)(=O)c1cccc(C(=O)[O-])c1	mol10332	NS(=O)(=O)c1cccc(C(=O)O)c1
3.6099999	OCHEM	0	-1	NS(=O)(=O)c1cccc(C(=O)O)c1	NS(=O)(=O)c1cccc(C(=O)[O-])c1	mol10332	NS(=O)(=O)c1cccc(C(=O)O)c1
3.6800000667572	QSARToolbox	0	-1	NS(=O)(=O)c1cccc(C(=O)O)c1	NS(=O)(=O)c1cccc(C(=O)[O-])c1	mol10332	NS(=O)(=O)c1cccc(C(=O)O)c1
3.53999996185303	QSARToolbox	0	-1	NS(=O)(=O)c1cccc(C(=O)O)c1	NS(=O)(=O)c1cccc(C(=O)[O-])c1	mol10332	NS(=O)(=O)c1cccc(C(=O)O)c1
3.68	AttenGpKa training set	0	-1	NS(=O)(=O)c1cccc(C(=O)O)c1	NS(=O)(=O)c1cccc(C(=O)[O-])c1	mol10332	NS(=O)(=O)c1cccc(C(=O)O)c1