pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.34	IUPAC digitized pKa	0	-1	O=C(O)c1ccc(C(=O)O)cc1	O=C([O-])c1ccc(C(=O)O)cc1	mol5602	O=C(O)c1ccc(C(=O)O)cc1
3.51	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)c1ccc(C(=O)O)cc1	O=C([O-])c1ccc(C(=O)O)cc1	mol5602	O=C(O)c1ccc(C(=O)O)cc1
3.54	OCHEM	0	-1	O=C(O)c1ccc(C(=O)O)cc1	O=C([O-])c1ccc(C(=O)O)cc1	mol5602	O=C(O)c1ccc(C(=O)O)cc1
3.5	OCHEM	0	-1	O=C(O)c1ccc(C(=O)O)cc1	O=C([O-])c1ccc(C(=O)O)cc1	mol5602	O=C(O)c1ccc(C(=O)O)cc1
4.3	OCHEM	0	-1	O=C(O)c1ccc(C(=O)O)cc1	O=C([O-])c1ccc(C(=O)O)cc1	mol5602	O=C(O)c1ccc(C(=O)O)cc1
3.49	Baltruschat ChEMBL	0	-1	O=C(O)c1ccc(C(=O)O)cc1	O=C([O-])c1ccc(C(=O)O)cc1	mol5602	O=C(O)c1ccc(C(=O)O)cc1
4.34000015258789	QSARToolbox	0	-1	O=C(O)c1ccc(C(=O)O)cc1	O=C([O-])c1ccc(C(=O)O)cc1	mol5602	O=C(O)c1ccc(C(=O)O)cc1
3.53999996185303	QSARToolbox	0	-1	O=C(O)c1ccc(C(=O)O)cc1	O=C([O-])c1ccc(C(=O)O)cc1	mol5602	O=C(O)c1ccc(C(=O)O)cc1
3.50999999046326	QSARToolbox	0	-1	O=C(O)c1ccc(C(=O)O)cc1	O=C([O-])c1ccc(C(=O)O)cc1	mol5602	O=C(O)c1ccc(C(=O)O)cc1
3.20000004768372	QSARToolbox	0	-1	O=C(O)c1ccc(C(=O)O)cc1	O=C([O-])c1ccc(C(=O)O)cc1	mol5602	O=C(O)c1ccc(C(=O)O)cc1
4.30000019073486	QSARToolbox	0	-1	O=C(O)c1ccc(C(=O)O)cc1	O=C([O-])c1ccc(C(=O)O)cc1	mol5602	O=C(O)c1ccc(C(=O)O)cc1
4.5	QSARToolbox	0	-1	O=C(O)c1ccc(C(=O)O)cc1	O=C([O-])c1ccc(C(=O)O)cc1	mol5602	O=C(O)c1ccc(C(=O)O)cc1
4.82000017166138	QSARToolbox	0	-1	O=C(O)c1ccc(C(=O)O)cc1	O=C([O-])c1ccc(C(=O)O)cc1	mol5602	O=C(O)c1ccc(C(=O)O)cc1
3.6895	AttenGpKa training set	0	-1	O=C(O)c1ccc(C(=O)O)cc1	O=C([O-])c1ccc(C(=O)O)cc1	mol5602	O=C(O)c1ccc(C(=O)O)cc1
4.3025	AttenGpKa training set	0	-1	O=C(O)c1ccc(C(=O)O)cc1	O=C([O-])c1ccc(C(=O)O)cc1	mol5602	O=C(O)c1ccc(C(=O)O)cc1
3.5	IUPAC digitized pKa	-1	-2	O=C([O-])c1ccc(C(=O)O)cc1	O=C([O-])c1ccc(C(=O)[O-])cc1	mol5602	O=C(O)c1ccc(C(=O)O)cc1