pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.19	IUPAC digitized pKa	0	-1	O=C(O)CSc1ccc(C(=O)O)cc1	O=C([O-])CSc1ccc(C(=O)O)cc1,O=C(O)CSc1ccc(C(=O)[O-])cc1	mol10975	O=C(O)CSc1ccc(C(=O)O)cc1
3.19000005722046	QSARToolbox	0	-1	O=C(O)CSc1ccc(C(=O)O)cc1	O=C([O-])CSc1ccc(C(=O)O)cc1,O=C(O)CSc1ccc(C(=O)[O-])cc1	mol10975	O=C(O)CSc1ccc(C(=O)O)cc1
4.29	IUPAC digitized pKa	-1	-2	O=C([O-])CSc1ccc(C(=O)O)cc1,O=C(O)CSc1ccc(C(=O)[O-])cc1	O=C([O-])CSc1ccc(C(=O)[O-])cc1	mol10975	O=C(O)CSc1ccc(C(=O)O)cc1