pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.34	IUPAC digitized pKa	0	-1	Oc1ccc(Cl)c2cccnc12	[O-]c1ccc(Cl)c2cccnc12	mol1832	Oc1ccc(Cl)c2cccnc12
9.05	OCHEM	0	-1	Oc1ccc(Cl)c2cccnc12	[O-]c1ccc(Cl)c2cccnc12	mol1832	Oc1ccc(Cl)c2cccnc12
8.7	Baltruschat ChEMBL	0	-1	Oc1ccc(Cl)c2cccnc12	[O-]c1ccc(Cl)c2cccnc12	mol1832	Oc1ccc(Cl)c2cccnc12
9.34000015258789	QSARToolbox	0	-1	Oc1ccc(Cl)c2cccnc12	[O-]c1ccc(Cl)c2cccnc12	mol1832	Oc1ccc(Cl)c2cccnc12
8.69999980926514	QSARToolbox	0	-1	Oc1ccc(Cl)c2cccnc12	[O-]c1ccc(Cl)c2cccnc12	mol1832	Oc1ccc(Cl)c2cccnc12
3.56	IUPAC digitized pKa	1	0	Oc1ccc(Cl)c2ccc[nH+]c12	Oc1ccc(Cl)c2cccnc12	mol1832	Oc1ccc(Cl)c2cccnc12
3.68	Datawarrior	1	0	Oc1ccc(Cl)c2ccc[nH+]c12	Oc1ccc(Cl)c2cccnc12	mol1832	Oc1ccc(Cl)c2cccnc12
3.6800001	OCHEM	1	0	Oc1ccc(Cl)c2ccc[nH+]c12	Oc1ccc(Cl)c2cccnc12	mol1832	Oc1ccc(Cl)c2cccnc12
0.0	Baltruschat ChEMBL	1	0	Oc1ccc(Cl)c2ccc[nH+]c12	Oc1ccc(Cl)c2cccnc12	mol1832	Oc1ccc(Cl)c2cccnc12
3.8	Baltruschat ChEMBL	1	0	Oc1ccc(Cl)c2ccc[nH+]c12	Oc1ccc(Cl)c2cccnc12	mol1832	Oc1ccc(Cl)c2cccnc12
3.6800000667572	QSARToolbox	1	0	Oc1ccc(Cl)c2ccc[nH+]c12	Oc1ccc(Cl)c2cccnc12	mol1832	Oc1ccc(Cl)c2cccnc12
3.55999994277954	QSARToolbox	1	0	Oc1ccc(Cl)c2ccc[nH+]c12	Oc1ccc(Cl)c2cccnc12	mol1832	Oc1ccc(Cl)c2cccnc12
3.79999995231628	QSARToolbox	1	0	Oc1ccc(Cl)c2ccc[nH+]c12	Oc1ccc(Cl)c2cccnc12	mol1832	Oc1ccc(Cl)c2cccnc12
3.74	AttenGpKa training set	1	0	Oc1ccc(Cl)c2ccc[nH+]c12	Oc1ccc(Cl)c2cccnc12	mol1832	Oc1ccc(Cl)c2cccnc12