pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.3	IUPAC digitized pKa	0	-1	O=C(O)CSc1cccc(Cl)c1	O=C([O-])CSc1cccc(Cl)c1	mol10740	O=C(O)CSc1cccc(Cl)c1
3.6	IUPAC digitized pKa	0	-1	O=C(O)CSc1cccc(Cl)c1	O=C([O-])CSc1cccc(Cl)c1	mol10740	O=C(O)CSc1cccc(Cl)c1
3.59999990463257	QSARToolbox	0	-1	O=C(O)CSc1cccc(Cl)c1	O=C([O-])CSc1cccc(Cl)c1	mol10740	O=C(O)CSc1cccc(Cl)c1
5.42000007629395	QSARToolbox	0	-1	O=C(O)CSc1cccc(Cl)c1	O=C([O-])CSc1cccc(Cl)c1	mol10740	O=C(O)CSc1cccc(Cl)c1
3.4485	AttenGpKa training set	0	-1	O=C(O)CSc1cccc(Cl)c1	O=C([O-])CSc1cccc(Cl)c1	mol10740	O=C(O)CSc1cccc(Cl)c1