pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.951	IUPAC digitized pKa	0	-1	O=C(O)c1cc(O)ccc1O	O=C([O-])c1cc(O)ccc1O	mol9958	O=C(O)c1cc(O)ccc1O
2.98	IUPAC digitized pKa	0	-1	O=C(O)c1cc(O)ccc1O	O=C([O-])c1cc(O)ccc1O	mol9958	O=C(O)c1cc(O)ccc1O
2.95	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)c1cc(O)ccc1O	O=C([O-])c1cc(O)ccc1O	mol9958	O=C(O)c1cc(O)ccc1O
2.97	OCHEM	0	-1	O=C(O)c1cc(O)ccc1O	O=C([O-])c1cc(O)ccc1O	mol9958	O=C(O)c1cc(O)ccc1O
4.83	OCHEM	0	-1	O=C(O)c1cc(O)ccc1O	O=C([O-])c1cc(O)ccc1O	mol9958	O=C(O)c1cc(O)ccc1O
2.9655	OCHEM	0	-1	O=C(O)c1cc(O)ccc1O	O=C([O-])c1cc(O)ccc1O	mol9958	O=C(O)c1cc(O)ccc1O
2.95000004768372	QSARToolbox	0	-1	O=C(O)c1cc(O)ccc1O	O=C([O-])c1cc(O)ccc1O	mol9958	O=C(O)c1cc(O)ccc1O
2.97000002861023	QSARToolbox	0	-1	O=C(O)c1cc(O)ccc1O	O=C([O-])c1cc(O)ccc1O	mol9958	O=C(O)c1cc(O)ccc1O
2.9300000667572	QSARToolbox	0	-1	O=C(O)c1cc(O)ccc1O	O=C([O-])c1cc(O)ccc1O	mol9958	O=C(O)c1cc(O)ccc1O
2.96000003814697	QSARToolbox	0	-1	O=C(O)c1cc(O)ccc1O	O=C([O-])c1cc(O)ccc1O	mol9958	O=C(O)c1cc(O)ccc1O
2.95099997520447	QSARToolbox	0	-1	O=C(O)c1cc(O)ccc1O	O=C([O-])c1cc(O)ccc1O	mol9958	O=C(O)c1cc(O)ccc1O
2.98000001907349	QSARToolbox	0	-1	O=C(O)c1cc(O)ccc1O	O=C([O-])c1cc(O)ccc1O	mol9958	O=C(O)c1cc(O)ccc1O
2.975	AttenGpKa training set	0	-1	O=C(O)c1cc(O)ccc1O	O=C([O-])c1cc(O)ccc1O	mol9958	O=C(O)c1cc(O)ccc1O
10.01	AttenGpKa training set	-1	-2	O=C([O-])c1cc(O)ccc1O	O=C([O-])c1cc([O-])ccc1O,O=C([O-])c1cc(O)ccc1[O-]	mol9958	O=C(O)c1cc(O)ccc1O
13.9	AttenGpKa training set	-2	-3	O=C([O-])c1cc([O-])ccc1O,O=C([O-])c1cc(O)ccc1[O-]	O=C([O-])c1cc([O-])ccc1[O-]	mol9958	O=C(O)c1cc(O)ccc1O