pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.44	AttenGpKa training set	0	-1	Oc1ccc(/N=N/c2ccccc2)c(O)c1	[O-]c1ccc(/N=N/c2ccccc2)c(O)c1,[O-]c1cc(O)ccc1/N=N/c1ccccc1	mol30680	Oc1ccc(/N=N/c2ccccc2)c(O)c1
1.69	AttenGpKa training set	1	0	Oc1ccc(/[NH+]=N/c2ccccc2)c(O)c1,Oc1ccc(/N=[NH+]/c2ccccc2)c(O)c1	Oc1ccc(/N=N/c2ccccc2)c(O)c1	mol30680	Oc1ccc(/N=N/c2ccccc2)c(O)c1
-4.29	AttenGpKa training set	2	1	Oc1ccc(/[NH+]=[NH+]/c2ccccc2)c(O)c1	Oc1ccc(/[NH+]=N/c2ccccc2)c(O)c1,Oc1ccc(/N=[NH+]/c2ccccc2)c(O)c1	mol30680	Oc1ccc(/N=N/c2ccccc2)c(O)c1
13.095	AttenGpKa training set	-1	-2	[O-]c1ccc(/N=N/c2ccccc2)c(O)c1,[O-]c1cc(O)ccc1/N=N/c1ccccc1	[O-]c1ccc(/N=N/c2ccccc2)c([O-])c1	mol30680	Oc1ccc(/N=N/c2ccccc2)c(O)c1