pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.40999984741211	QSARToolbox	1	0	Oc1ccc(/N=[NH+]/c2ccccn2)c(O)c1,Oc1ccc(/N=N/c2cccc[nH+]2)c(O)c1,Oc1ccc(/[NH+]=N/c2ccccn2)c(O)c1	Oc1ccc(/N=N/c2ccccn2)c(O)c1	mol30685	Oc1ccc(/N=N/c2ccccn2)c(O)c1
2.75999999046326	QSARToolbox	1	0	Oc1ccc(/N=[NH+]/c2ccccn2)c(O)c1,Oc1ccc(/N=N/c2cccc[nH+]2)c(O)c1,Oc1ccc(/[NH+]=N/c2ccccn2)c(O)c1	Oc1ccc(/N=N/c2ccccn2)c(O)c1	mol30685	Oc1ccc(/N=N/c2ccccn2)c(O)c1
5.5	AttenGpKa training set	1	0	Oc1ccc(/N=[NH+]/c2ccccn2)c(O)c1,Oc1ccc(/N=N/c2cccc[nH+]2)c(O)c1,Oc1ccc(/[NH+]=N/c2ccccn2)c(O)c1	Oc1ccc(/N=N/c2ccccn2)c(O)c1	mol30685	Oc1ccc(/N=N/c2ccccn2)c(O)c1
3.07	AttenGpKa training set	1	0	Oc1ccc(/N=[NH+]/c2ccccn2)c(O)c1,Oc1ccc(/N=N/c2cccc[nH+]2)c(O)c1,Oc1ccc(/[NH+]=N/c2ccccn2)c(O)c1	Oc1ccc(/N=N/c2ccccn2)c(O)c1	mol30685	Oc1ccc(/N=N/c2ccccn2)c(O)c1
12.04	AttenGpKa training set	-1	-2	[O-]c1ccc(/N=N/c2ccccn2)c(O)c1,[O-]c1cc(O)ccc1/N=N/c1ccccn1	[O-]c1ccc(/N=N/c2ccccn2)c([O-])c1	mol30685	Oc1ccc(/N=N/c2ccccn2)c(O)c1