pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.72	IUPAC digitized pKa	0	-1	O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O	O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O	mol11174	O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O
2.22	OCHEM	0	-1	O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O	O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O	mol11174	O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O
2.72000002861023	QSARToolbox	0	-1	O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O	O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O	mol11174	O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O
5.52	IUPAC digitized pKa	-2	-3	O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])cc1C(=O)O,O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)[O-],O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)O	O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)[O-]	mol11174	O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O
4.6	OCHEM	-2	-3	O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])cc1C(=O)O,O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)[O-],O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)O	O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)[O-]	mol11174	O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O
5.3	OCHEM	-2	-3	O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])cc1C(=O)O,O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)[O-],O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)O	O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)[O-]	mol11174	O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O
4.30000019073486	QSARToolbox	-2	-3	O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])cc1C(=O)O,O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)[O-],O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)O	O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)[O-]	mol11174	O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O
4.49	AttenGpKa training set	-2	-3	O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])cc1C(=O)O,O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)[O-],O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)O	O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)[O-]	mol11174	O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O
5.57	AttenGpKa training set	-2	-3	O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])cc1C(=O)O,O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)[O-],O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)O	O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)[O-]	mol11174	O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O
4.3	IUPAC digitized pKa	-3	-4	O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)[O-]	O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])cc1C(=O)[O-]	mol11174	O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O
3.0	OCHEM	-3	-4	O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)[O-]	O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])cc1C(=O)[O-]	mol11174	O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O
2.86	AttenGpKa training set	-3	-4	O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)[O-]	O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])cc1C(=O)[O-]	mol11174	O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O
1.87	IUPAC digitized pKa	-1	-2	O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O	O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])cc1C(=O)O,O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)[O-],O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)O	mol11174	O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O
1.92	OCHEM	-1	-2	O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O	O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])cc1C(=O)O,O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)[O-],O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)O	mol11174	O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O
1.87000000476837	QSARToolbox	-1	-2	O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O	O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])cc1C(=O)O,O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)[O-],O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)O	mol11174	O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O