pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
0.76	IUPAC digitized pKa	0	-1	O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl	O=C1C(O)=C(Cl)C(=O)C([O-])=C1Cl	mol9608	O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl
0.97	IUPAC digitized pKa	0	-1	O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl	O=C1C(O)=C(Cl)C(=O)C([O-])=C1Cl	mol9608	O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl
1.0	IUPAC digitized pKa	0	-1	O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl	O=C1C(O)=C(Cl)C(=O)C([O-])=C1Cl	mol9608	O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl
0.81	IUPAC digitized pKa	0	-1	O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl	O=C1C(O)=C(Cl)C(=O)C([O-])=C1Cl	mol9608	O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl
0.56	IUPAC digitized pKa	0	-1	O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl	O=C1C(O)=C(Cl)C(=O)C([O-])=C1Cl	mol9608	O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl
0.73	IUPAC digitized pKa	0	-1	O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl	O=C1C(O)=C(Cl)C(=O)C([O-])=C1Cl	mol9608	O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl
0.850000023841858	QSARToolbox	0	-1	O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl	O=C1C(O)=C(Cl)C(=O)C([O-])=C1Cl	mol9608	O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl
1.08000004291534	QSARToolbox	0	-1	O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl	O=C1C(O)=C(Cl)C(=O)C([O-])=C1Cl	mol9608	O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl
3.1800000667572	QSARToolbox	0	-1	O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl	O=C1C(O)=C(Cl)C(=O)C([O-])=C1Cl	mol9608	O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl
2.88	AttenGpKa training set	0	-1	O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl	O=C1C(O)=C(Cl)C(=O)C([O-])=C1Cl	mol9608	O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl
0.805	AttenGpKa training set	0	-1	O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl	O=C1C(O)=C(Cl)C(=O)C([O-])=C1Cl	mol9608	O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl
2.58	IUPAC digitized pKa	-1	-2	O=C1C(O)=C(Cl)C(=O)C([O-])=C1Cl	O=C1C([O-])=C(Cl)C(=O)C([O-])=C1Cl	mol9608	O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl
2.55	IUPAC digitized pKa	-1	-2	O=C1C(O)=C(Cl)C(=O)C([O-])=C1Cl	O=C1C([O-])=C(Cl)C(=O)C([O-])=C1Cl	mol9608	O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl
2.64	IUPAC digitized pKa	-1	-2	O=C1C(O)=C(Cl)C(=O)C([O-])=C1Cl	O=C1C([O-])=C(Cl)C(=O)C([O-])=C1Cl	mol9608	O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl
2.72	IUPAC digitized pKa	-1	-2	O=C1C(O)=C(Cl)C(=O)C([O-])=C1Cl	O=C1C([O-])=C(Cl)C(=O)C([O-])=C1Cl	mol9608	O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl
2.97	IUPAC digitized pKa	-1	-2	O=C1C(O)=C(Cl)C(=O)C([O-])=C1Cl	O=C1C([O-])=C(Cl)C(=O)C([O-])=C1Cl	mol9608	O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl
3.08	IUPAC digitized pKa	-1	-2	O=C1C(O)=C(Cl)C(=O)C([O-])=C1Cl	O=C1C([O-])=C(Cl)C(=O)C([O-])=C1Cl	mol9608	O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl
2.75	IUPAC digitized pKa	-1	-2	O=C1C(O)=C(Cl)C(=O)C([O-])=C1Cl	O=C1C([O-])=C(Cl)C(=O)C([O-])=C1Cl	mol9608	O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl
3.5	OCHEM	-1	-2	O=C1C(O)=C(Cl)C(=O)C([O-])=C1Cl	O=C1C([O-])=C(Cl)C(=O)C([O-])=C1Cl	mol9608	O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl
5.0	QSARToolbox	-1	-2	O=C1C(O)=C(Cl)C(=O)C([O-])=C1Cl	O=C1C([O-])=C(Cl)C(=O)C([O-])=C1Cl	mol9608	O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl