pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.97	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)O	mol5600	O=C(O)c1ccccc1C(=O)O
2.76	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)O	mol5600	O=C(O)c1ccccc1C(=O)O
2.63	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)O	mol5600	O=C(O)c1ccccc1C(=O)O
3.05	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)O	mol5600	O=C(O)c1ccccc1C(=O)O
2.95	OCHEM	0	-1	O=C(O)c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)O	mol5600	O=C(O)c1ccccc1C(=O)O
2.7	OCHEM	0	-1	O=C(O)c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)O	mol5600	O=C(O)c1ccccc1C(=O)O
2.75999999046326	QSARToolbox	0	-1	O=C(O)c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)O	mol5600	O=C(O)c1ccccc1C(=O)O
2.94000005722046	QSARToolbox	0	-1	O=C(O)c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)O	mol5600	O=C(O)c1ccccc1C(=O)O
3.02999997138977	QSARToolbox	0	-1	O=C(O)c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)O	mol5600	O=C(O)c1ccccc1C(=O)O
2.76999998092651	QSARToolbox	0	-1	O=C(O)c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)O	mol5600	O=C(O)c1ccccc1C(=O)O
3.10999989509583	QSARToolbox	0	-1	O=C(O)c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)O	mol5600	O=C(O)c1ccccc1C(=O)O
2.35999989509583	QSARToolbox	0	-1	O=C(O)c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)O	mol5600	O=C(O)c1ccccc1C(=O)O
2.90000009536743	QSARToolbox	0	-1	O=C(O)c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)O	mol5600	O=C(O)c1ccccc1C(=O)O
2.95000004768372	QSARToolbox	0	-1	O=C(O)c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)O	mol5600	O=C(O)c1ccccc1C(=O)O
3.09999990463257	QSARToolbox	0	-1	O=C(O)c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)O	mol5600	O=C(O)c1ccccc1C(=O)O
5.43	IUPAC digitized pKa	-1	-2	O=C([O-])c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)[O-]	mol5600	O=C(O)c1ccccc1C(=O)O
4.92	IUPAC digitized pKa	-1	-2	O=C([O-])c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)[O-]	mol5600	O=C(O)c1ccccc1C(=O)O
4.73	IUPAC digitized pKa	-1	-2	O=C([O-])c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)[O-]	mol5600	O=C(O)c1ccccc1C(=O)O
4.89	IUPAC digitized pKa	-1	-2	O=C([O-])c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)[O-]	mol5600	O=C(O)c1ccccc1C(=O)O
5.408	OCHEM	-1	-2	O=C([O-])c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)[O-]	mol5600	O=C(O)c1ccccc1C(=O)O
4.84	OCHEM	-1	-2	O=C([O-])c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)[O-]	mol5600	O=C(O)c1ccccc1C(=O)O
3.3	OCHEM	-1	-2	O=C([O-])c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)[O-]	mol5600	O=C(O)c1ccccc1C(=O)O
5.42999982833862	QSARToolbox	-1	-2	O=C([O-])c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)[O-]	mol5600	O=C(O)c1ccccc1C(=O)O
5.3899998664856	QSARToolbox	-1	-2	O=C([O-])c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)[O-]	mol5600	O=C(O)c1ccccc1C(=O)O
5.40999984741211	QSARToolbox	-1	-2	O=C([O-])c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)[O-]	mol5600	O=C(O)c1ccccc1C(=O)O
4.6100001335144	QSARToolbox	-1	-2	O=C([O-])c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)[O-]	mol5600	O=C(O)c1ccccc1C(=O)O
5.30000019073486	QSARToolbox	-1	-2	O=C([O-])c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)[O-]	mol5600	O=C(O)c1ccccc1C(=O)O
5.34000015258789	QSARToolbox	-1	-2	O=C([O-])c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)[O-]	mol5600	O=C(O)c1ccccc1C(=O)O
5.53999996185303	QSARToolbox	-1	-2	O=C([O-])c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)[O-]	mol5600	O=C(O)c1ccccc1C(=O)O
5.25	QSARToolbox	-1	-2	O=C([O-])c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)[O-]	mol5600	O=C(O)c1ccccc1C(=O)O
4.92000007629395	QSARToolbox	-1	-2	O=C([O-])c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)[O-]	mol5600	O=C(O)c1ccccc1C(=O)O