pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.65	IUPAC digitized pKa	0	-1	O=C(O)c1cc(Cl)ccc1O	O=C([O-])c1cc(Cl)ccc1O	mol1782	O=C(O)c1cc(Cl)ccc1O
2.8	IUPAC digitized pKa	0	-1	O=C(O)c1cc(Cl)ccc1O	O=C([O-])c1cc(Cl)ccc1O	mol1782	O=C(O)c1cc(Cl)ccc1O
2.676	IUPAC digitized pKa	0	-1	O=C(O)c1cc(Cl)ccc1O	O=C([O-])c1cc(Cl)ccc1O	mol1782	O=C(O)c1cc(Cl)ccc1O
2.646	IUPAC digitized pKa	0	-1	O=C(O)c1cc(Cl)ccc1O	O=C([O-])c1cc(Cl)ccc1O	mol1782	O=C(O)c1cc(Cl)ccc1O
2.632	IUPAC digitized pKa	0	-1	O=C(O)c1cc(Cl)ccc1O	O=C([O-])c1cc(Cl)ccc1O	mol1782	O=C(O)c1cc(Cl)ccc1O
2.627	IUPAC digitized pKa	0	-1	O=C(O)c1cc(Cl)ccc1O	O=C([O-])c1cc(Cl)ccc1O	mol1782	O=C(O)c1cc(Cl)ccc1O
2.63	IUPAC digitized pKa	0	-1	O=C(O)c1cc(Cl)ccc1O	O=C([O-])c1cc(Cl)ccc1O	mol1782	O=C(O)c1cc(Cl)ccc1O
2.7	IUPAC digitized pKa	0	-1	O=C(O)c1cc(Cl)ccc1O	O=C([O-])c1cc(Cl)ccc1O	mol1782	O=C(O)c1cc(Cl)ccc1O
5.17	OCHEM	0	-1	O=C(O)c1cc(Cl)ccc1O	O=C([O-])c1cc(Cl)ccc1O	mol1782	O=C(O)c1cc(Cl)ccc1O
2.675	OCHEM	0	-1	O=C(O)c1cc(Cl)ccc1O	O=C([O-])c1cc(Cl)ccc1O	mol1782	O=C(O)c1cc(Cl)ccc1O
2.65000009536743	QSARToolbox	0	-1	O=C(O)c1cc(Cl)ccc1O	O=C([O-])c1cc(Cl)ccc1O	mol1782	O=C(O)c1cc(Cl)ccc1O
2.63000011444092	QSARToolbox	0	-1	O=C(O)c1cc(Cl)ccc1O	O=C([O-])c1cc(Cl)ccc1O	mol1782	O=C(O)c1cc(Cl)ccc1O
2.69000005722046	QSARToolbox	0	-1	O=C(O)c1cc(Cl)ccc1O	O=C([O-])c1cc(Cl)ccc1O	mol1782	O=C(O)c1cc(Cl)ccc1O
2.79999995231628	QSARToolbox	0	-1	O=C(O)c1cc(Cl)ccc1O	O=C([O-])c1cc(Cl)ccc1O	mol1782	O=C(O)c1cc(Cl)ccc1O
2.70000004768372	QSARToolbox	0	-1	O=C(O)c1cc(Cl)ccc1O	O=C([O-])c1cc(Cl)ccc1O	mol1782	O=C(O)c1cc(Cl)ccc1O
2.6875	AttenGpKa training set	0	-1	O=C(O)c1cc(Cl)ccc1O	O=C([O-])c1cc(Cl)ccc1O	mol1782	O=C(O)c1cc(Cl)ccc1O
13.0	IUPAC digitized pKa	-1	-2	O=C([O-])c1cc(Cl)ccc1O	O=C([O-])c1cc(Cl)ccc1[O-]	mol1782	O=C(O)c1cc(Cl)ccc1O
13.05	IUPAC digitized pKa	-1	-2	O=C([O-])c1cc(Cl)ccc1O	O=C([O-])c1cc(Cl)ccc1[O-]	mol1782	O=C(O)c1cc(Cl)ccc1O
12.9499998092651	QSARToolbox	-1	-2	O=C([O-])c1cc(Cl)ccc1O	O=C([O-])c1cc(Cl)ccc1[O-]	mol1782	O=C(O)c1cc(Cl)ccc1O
13.5	QSARToolbox	-1	-2	O=C([O-])c1cc(Cl)ccc1O	O=C([O-])c1cc(Cl)ccc1[O-]	mol1782	O=C(O)c1cc(Cl)ccc1O