pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.62	IUPAC digitized pKa	0	-1	Oc1c(Cl)cc(Cl)c2cccnc12,[O-]c1c(Cl)cc(Cl)c2ccc[nH+]c12	[O-]c1c(Cl)cc(Cl)c2cccnc12	mol1384	Oc1c(Cl)cc(Cl)c2cccnc12
7.51	Datawarrior	0	-1	Oc1c(Cl)cc(Cl)c2cccnc12,[O-]c1c(Cl)cc(Cl)c2ccc[nH+]c12	[O-]c1c(Cl)cc(Cl)c2cccnc12	mol1384	Oc1c(Cl)cc(Cl)c2cccnc12
7.5100002	OCHEM	0	-1	Oc1c(Cl)cc(Cl)c2cccnc12,[O-]c1c(Cl)cc(Cl)c2ccc[nH+]c12	[O-]c1c(Cl)cc(Cl)c2cccnc12	mol1384	Oc1c(Cl)cc(Cl)c2cccnc12
7.61999988555908	QSARToolbox	0	-1	Oc1c(Cl)cc(Cl)c2cccnc12,[O-]c1c(Cl)cc(Cl)c2ccc[nH+]c12	[O-]c1c(Cl)cc(Cl)c2cccnc12	mol1384	Oc1c(Cl)cc(Cl)c2cccnc12
7.40000009536743	QSARToolbox	0	-1	Oc1c(Cl)cc(Cl)c2cccnc12,[O-]c1c(Cl)cc(Cl)c2ccc[nH+]c12	[O-]c1c(Cl)cc(Cl)c2cccnc12	mol1384	Oc1c(Cl)cc(Cl)c2cccnc12
6.7	AttenGpKa training set	0	-1	Oc1c(Cl)cc(Cl)c2cccnc12,[O-]c1c(Cl)cc(Cl)c2ccc[nH+]c12	[O-]c1c(Cl)cc(Cl)c2cccnc12	mol1384	Oc1c(Cl)cc(Cl)c2cccnc12
1.89	IUPAC digitized pKa	1	0	Oc1c(Cl)cc(Cl)c2ccc[nH+]c12	Oc1c(Cl)cc(Cl)c2cccnc12,[O-]c1c(Cl)cc(Cl)c2ccc[nH+]c12	mol1384	Oc1c(Cl)cc(Cl)c2cccnc12
2.89	IUPAC digitized pKa	1	0	Oc1c(Cl)cc(Cl)c2ccc[nH+]c12	Oc1c(Cl)cc(Cl)c2cccnc12,[O-]c1c(Cl)cc(Cl)c2ccc[nH+]c12	mol1384	Oc1c(Cl)cc(Cl)c2cccnc12
2.8900001	OCHEM	1	0	Oc1c(Cl)cc(Cl)c2ccc[nH+]c12	Oc1c(Cl)cc(Cl)c2cccnc12,[O-]c1c(Cl)cc(Cl)c2ccc[nH+]c12	mol1384	Oc1c(Cl)cc(Cl)c2cccnc12
2.90000009536743	QSARToolbox	1	0	Oc1c(Cl)cc(Cl)c2ccc[nH+]c12	Oc1c(Cl)cc(Cl)c2cccnc12,[O-]c1c(Cl)cc(Cl)c2ccc[nH+]c12	mol1384	Oc1c(Cl)cc(Cl)c2cccnc12
2.89000010490417	QSARToolbox	1	0	Oc1c(Cl)cc(Cl)c2ccc[nH+]c12	Oc1c(Cl)cc(Cl)c2cccnc12,[O-]c1c(Cl)cc(Cl)c2ccc[nH+]c12	mol1384	Oc1c(Cl)cc(Cl)c2cccnc12
2.745	AttenGpKa training set	1	0	Oc1c(Cl)cc(Cl)c2ccc[nH+]c12	Oc1c(Cl)cc(Cl)c2cccnc12,[O-]c1c(Cl)cc(Cl)c2ccc[nH+]c12	mol1384	Oc1c(Cl)cc(Cl)c2cccnc12