pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.568	IUPAC digitized pKa	0	-1	O=C(O)CSc1ccccc1	O=C([O-])CSc1ccccc1	mol10601	O=C(O)CSc1ccccc1
3.37	IUPAC digitized pKa	0	-1	O=C(O)CSc1ccccc1	O=C([O-])CSc1ccccc1	mol10601	O=C(O)CSc1ccccc1
3.38	IUPAC digitized pKa	0	-1	O=C(O)CSc1ccccc1	O=C([O-])CSc1ccccc1	mol10601	O=C(O)CSc1ccccc1
3.52	Datawarrior	0	-1	O=C(O)CSc1ccccc1	O=C([O-])CSc1ccccc1	mol10601	O=C(O)CSc1ccccc1
2.66	OCHEM	0	-1	O=C(O)CSc1ccccc1	O=C([O-])CSc1ccccc1	mol10601	O=C(O)CSc1ccccc1
3.51999998092651	QSARToolbox	0	-1	O=C(O)CSc1ccccc1	O=C([O-])CSc1ccccc1	mol10601	O=C(O)CSc1ccccc1
3.49	AttenGpKa training set	0	-1	O=C(O)CSc1ccccc1	O=C([O-])CSc1ccccc1	mol10601	O=C(O)CSc1ccccc1