pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.9	Datawarrior	0	-1	Oc1c(I)cc(Cl)c2cccnc12	[O-]c1c(I)cc(Cl)c2cccnc12	mol13808	Oc1c(I)cc(Cl)c2cccnc12
8.16	OCHEM	0	-1	Oc1c(I)cc(Cl)c2cccnc12	[O-]c1c(I)cc(Cl)c2cccnc12	mol13808	Oc1c(I)cc(Cl)c2cccnc12
7.9000001	OCHEM	0	-1	Oc1c(I)cc(Cl)c2cccnc12	[O-]c1c(I)cc(Cl)c2cccnc12	mol13808	Oc1c(I)cc(Cl)c2cccnc12
7.90000009536743	QSARToolbox	0	-1	Oc1c(I)cc(Cl)c2cccnc12	[O-]c1c(I)cc(Cl)c2cccnc12	mol13808	Oc1c(I)cc(Cl)c2cccnc12
7.06	AttenGpKa training set	0	-1	Oc1c(I)cc(Cl)c2cccnc12	[O-]c1c(I)cc(Cl)c2cccnc12	mol13808	Oc1c(I)cc(Cl)c2cccnc12
2.61	Datawarrior	1	0	Oc1c(I)cc(Cl)c2ccc[nH+]c12	Oc1c(I)cc(Cl)c2cccnc12	mol13808	Oc1c(I)cc(Cl)c2cccnc12
2.6099999	OCHEM	1	0	Oc1c(I)cc(Cl)c2ccc[nH+]c12	Oc1c(I)cc(Cl)c2cccnc12	mol13808	Oc1c(I)cc(Cl)c2cccnc12
2.52999997138977	QSARToolbox	1	0	Oc1c(I)cc(Cl)c2ccc[nH+]c12	Oc1c(I)cc(Cl)c2cccnc12	mol13808	Oc1c(I)cc(Cl)c2cccnc12
2.70000004768372	QSARToolbox	1	0	Oc1c(I)cc(Cl)c2ccc[nH+]c12	Oc1c(I)cc(Cl)c2cccnc12	mol13808	Oc1c(I)cc(Cl)c2cccnc12
2.49	AttenGpKa training set	1	0	Oc1c(I)cc(Cl)c2ccc[nH+]c12	Oc1c(I)cc(Cl)c2cccnc12	mol13808	Oc1c(I)cc(Cl)c2cccnc12