pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.28	IUPAC digitized pKa	0	-1	O=C(O)CSc1cccc(C(=O)O)c1	O=C(O)CSc1cccc(C(=O)[O-])c1,O=C([O-])CSc1cccc(C(=O)O)c1	mol10974	O=C(O)CSc1cccc(C(=O)O)c1
4.15	IUPAC digitized pKa	-1	-2	O=C(O)CSc1cccc(C(=O)[O-])c1,O=C([O-])CSc1cccc(C(=O)O)c1	O=C([O-])CSc1cccc(C(=O)[O-])c1	mol10974	O=C(O)CSc1cccc(C(=O)O)c1
4.15000009536743	QSARToolbox	-1	-2	O=C(O)CSc1cccc(C(=O)[O-])c1,O=C([O-])CSc1cccc(C(=O)O)c1	O=C([O-])CSc1cccc(C(=O)[O-])c1	mol10974	O=C(O)CSc1cccc(C(=O)O)c1