pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.49	AttenGpKa training set	0	-1	CC(C)Nc1nc(O)nc(Nc2ccccc2)n1	CC(C)Nc1nc(O)nc([N-]c2ccccc2)n1,CC(C)Nc1nc([O-])nc(Nc2ccccc2)n1,CC(C)[N-]c1nc(O)nc(Nc2ccccc2)n1	mol25832	CC(C)Nc1nc(O)nc(Nc2ccccc2)n1
4.02	AttenGpKa training set	1	0	CC(C)Nc1nc(Nc2ccccc2)nc(O)[nH+]1,CC(C)Nc1nc(O)nc([NH2+]c2ccccc2)n1,CC(C)[NH2+]c1nc(O)nc(Nc2ccccc2)n1,CC(C)Nc1nc(O)nc(Nc2ccccc2)[nH+]1,CC(C)Nc1nc(O)[nH+]c(Nc2ccccc2)n1	CC(C)Nc1nc(O)nc(Nc2ccccc2)n1	mol25832	CC(C)Nc1nc(O)nc(Nc2ccccc2)n1