pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.7	IUPAC digitized pKa	0	-1	O=C(O)c1cccc(C(=O)O)c1	O=C([O-])c1cccc(C(=O)O)c1	mol5601	O=C(O)c1cccc(C(=O)O)c1
3.0	IUPAC digitized pKa	0	-1	O=C(O)c1cccc(C(=O)O)c1	O=C([O-])c1cccc(C(=O)O)c1	mol5601	O=C(O)c1cccc(C(=O)O)c1
3.62	OCHEM	0	-1	O=C(O)c1cccc(C(=O)O)c1	O=C([O-])c1cccc(C(=O)O)c1	mol5601	O=C(O)c1cccc(C(=O)O)c1
3.53	Baltruschat ChEMBL	0	-1	O=C(O)c1cccc(C(=O)O)c1	O=C([O-])c1cccc(C(=O)O)c1	mol5601	O=C(O)c1cccc(C(=O)O)c1
3.59999990463257	QSARToolbox	0	-1	O=C(O)c1cccc(C(=O)O)c1	O=C([O-])c1cccc(C(=O)O)c1	mol5601	O=C(O)c1cccc(C(=O)O)c1
3.575	AttenGpKa training set	0	-1	O=C(O)c1cccc(C(=O)O)c1	O=C([O-])c1cccc(C(=O)O)c1	mol5601	O=C(O)c1cccc(C(=O)O)c1
4.6	IUPAC digitized pKa	-1	-2	O=C([O-])c1cccc(C(=O)O)c1	O=C([O-])c1cccc(C(=O)[O-])c1	mol5601	O=C(O)c1cccc(C(=O)O)c1
3.7	Organic Oxygen Acids and Nitrogen Bases	-1	-2	O=C([O-])c1cccc(C(=O)O)c1	O=C([O-])c1cccc(C(=O)[O-])c1	mol5601	O=C(O)c1cccc(C(=O)O)c1
4.0	OCHEM	-1	-2	O=C([O-])c1cccc(C(=O)O)c1	O=C([O-])c1cccc(C(=O)[O-])c1	mol5601	O=C(O)c1cccc(C(=O)O)c1
4.3	OCHEM	-1	-2	O=C([O-])c1cccc(C(=O)O)c1	O=C([O-])c1cccc(C(=O)[O-])c1	mol5601	O=C(O)c1cccc(C(=O)O)c1
4.59999990463257	QSARToolbox	-1	-2	O=C([O-])c1cccc(C(=O)O)c1	O=C([O-])c1cccc(C(=O)[O-])c1	mol5601	O=C(O)c1cccc(C(=O)O)c1
3.70000004768372	QSARToolbox	-1	-2	O=C([O-])c1cccc(C(=O)O)c1	O=C([O-])c1cccc(C(=O)[O-])c1	mol5601	O=C(O)c1cccc(C(=O)O)c1
4.5	QSARToolbox	-1	-2	O=C([O-])c1cccc(C(=O)O)c1	O=C([O-])c1cccc(C(=O)[O-])c1	mol5601	O=C(O)c1cccc(C(=O)O)c1
4.40000009536743	QSARToolbox	-1	-2	O=C([O-])c1cccc(C(=O)O)c1	O=C([O-])c1cccc(C(=O)[O-])c1	mol5601	O=C(O)c1cccc(C(=O)O)c1
4.685	AttenGpKa training set	-1	-2	O=C([O-])c1cccc(C(=O)O)c1	O=C([O-])c1cccc(C(=O)[O-])c1	mol5601	O=C(O)c1cccc(C(=O)O)c1