pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.01	IUPAC digitized pKa	0	-1	O=C(O)CSc1ccccc1C(=O)O	O=C(O)CSc1ccccc1C(=O)[O-],O=C([O-])CSc1ccccc1C(=O)O	mol10973	O=C(O)CSc1ccccc1C(=O)O
2.93	IUPAC digitized pKa	0	-1	O=C(O)CSc1ccccc1C(=O)O	O=C(O)CSc1ccccc1C(=O)[O-],O=C([O-])CSc1ccccc1C(=O)O	mol10973	O=C(O)CSc1ccccc1C(=O)O
3.99	IUPAC digitized pKa	-1	-2	O=C(O)CSc1ccccc1C(=O)[O-],O=C([O-])CSc1ccccc1C(=O)O	O=C([O-])CSc1ccccc1C(=O)[O-]	mol10973	O=C(O)CSc1ccccc1C(=O)O
4.01	IUPAC digitized pKa	-1	-2	O=C(O)CSc1ccccc1C(=O)[O-],O=C([O-])CSc1ccccc1C(=O)O	O=C([O-])CSc1ccccc1C(=O)[O-]	mol10973	O=C(O)CSc1ccccc1C(=O)O
3.99000000953674	QSARToolbox	-1	-2	O=C(O)CSc1ccccc1C(=O)[O-],O=C([O-])CSc1ccccc1C(=O)O	O=C([O-])CSc1ccccc1C(=O)[O-]	mol10973	O=C(O)CSc1ccccc1C(=O)O