pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.19	AttenGpKa training set	0	-1	Oc1ccc(/N=N/c2ccccc2Cl)c(O)c1	[O-]c1cc(O)ccc1/N=N/c1ccccc1Cl,[O-]c1ccc(/N=N/c2ccccc2Cl)c(O)c1	mol30799	Oc1ccc(/N=N/c2ccccc2Cl)c(O)c1
2.23	AttenGpKa training set	1	0	Oc1ccc(/[NH+]=N/c2ccccc2Cl)c(O)c1,Oc1ccc(/N=[NH+]/c2ccccc2Cl)c(O)c1,[O-]c1cc(O)ccc1/[NH+]=[NH+]/c1ccccc1Cl	Oc1ccc(/N=N/c2ccccc2Cl)c(O)c1	mol30799	Oc1ccc(/N=N/c2ccccc2Cl)c(O)c1
-1.11	AttenGpKa training set	2	1	Oc1ccc(/[NH+]=[NH+]/c2ccccc2Cl)c(O)c1	Oc1ccc(/[NH+]=N/c2ccccc2Cl)c(O)c1,Oc1ccc(/N=[NH+]/c2ccccc2Cl)c(O)c1,[O-]c1cc(O)ccc1/[NH+]=[NH+]/c1ccccc1Cl	mol30799	Oc1ccc(/N=N/c2ccccc2Cl)c(O)c1
12.69	AttenGpKa training set	-1	-2	[O-]c1cc(O)ccc1/N=N/c1ccccc1Cl,[O-]c1ccc(/N=N/c2ccccc2Cl)c(O)c1	[O-]c1ccc(/N=N/c2ccccc2Cl)c([O-])c1	mol30799	Oc1ccc(/N=N/c2ccccc2Cl)c(O)c1