pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.08	AttenGpKa training set	0	-1	Oc1ccc(/N=N/c2ccccc2O)c(O)c1	[O-]c1ccc(/N=N/c2ccccc2O)c(O)c1,[O-]c1ccccc1/N=N/c1ccc(O)cc1O,[O-]c1cc(O)ccc1/N=N/c1ccccc1O	mol30724	Oc1ccc(/N=N/c2ccccc2O)c(O)c1
-1.19	AttenGpKa training set	2	1	Oc1ccc(/[NH+]=[NH+]/c2ccccc2O)c(O)c1	Oc1ccc(/N=[NH+]/c2ccccc2O)c(O)c1,[O-]c1ccccc1/[NH+]=[NH+]/c1ccc(O)cc1O,Oc1ccc(/[NH+]=N/c2ccccc2O)c(O)c1	mol30724	Oc1ccc(/N=N/c2ccccc2O)c(O)c1
10.76	AttenGpKa training set	-2	-3	[O-]c1ccccc1/N=N/c1ccc(O)cc1[O-],[O-]c1ccc(/N=N/c2ccccc2O)c([O-])c1,[O-]c1ccc(/N=N/c2ccccc2[O-])c(O)c1,[O-]c1ccc(/N=[NH+]/c2ccccc2[O-])c([O-])c1	[O-]c1ccc(/N=N/c2ccccc2[O-])c([O-])c1	mol30724	Oc1ccc(/N=N/c2ccccc2O)c(O)c1
15.09	AttenGpKa training set	-2	-3	[O-]c1ccccc1/N=N/c1ccc(O)cc1[O-],[O-]c1ccc(/N=N/c2ccccc2O)c([O-])c1,[O-]c1ccc(/N=N/c2ccccc2[O-])c(O)c1,[O-]c1ccc(/N=[NH+]/c2ccccc2[O-])c([O-])c1	[O-]c1ccc(/N=N/c2ccccc2[O-])c([O-])c1	mol30724	Oc1ccc(/N=N/c2ccccc2O)c(O)c1