pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
1.86	IUPAC digitized pKa	0	-1	O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1O	O=C(O)c1cc(C(=O)O)c(C(=O)[O-])cc1O,O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1O,O=C(O)c1cc(C(=O)[O-])c(C(=O)O)cc1O	mol10833	O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1O
1.86000001430511	QSARToolbox	0	-1	O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1O	O=C(O)c1cc(C(=O)O)c(C(=O)[O-])cc1O,O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1O,O=C(O)c1cc(C(=O)[O-])c(C(=O)O)cc1O	mol10833	O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1O
3.39	IUPAC digitized pKa	-1	-2	O=C(O)c1cc(C(=O)O)c(C(=O)[O-])cc1O,O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1O,O=C(O)c1cc(C(=O)[O-])c(C(=O)O)cc1O	O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])cc1O,O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1O,O=C(O)c1cc(C(=O)[O-])c(C(=O)[O-])cc1O	mol10833	O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1O
5.3	IUPAC digitized pKa	-2	-3	O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])cc1O,O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1O,O=C(O)c1cc(C(=O)[O-])c(C(=O)[O-])cc1O	O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])cc1O	mol10833	O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1O
3.4	OCHEM	-2	-3	O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])cc1O,O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1O,O=C(O)c1cc(C(=O)[O-])c(C(=O)[O-])cc1O	O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])cc1O	mol10833	O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1O
3.39000010490417	QSARToolbox	-2	-3	O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])cc1O,O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1O,O=C(O)c1cc(C(=O)[O-])c(C(=O)[O-])cc1O	O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])cc1O	mol10833	O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1O
5.30000019073486	QSARToolbox	-2	-3	O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])cc1O,O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1O,O=C(O)c1cc(C(=O)[O-])c(C(=O)[O-])cc1O	O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])cc1O	mol10833	O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1O