pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.73	AttenGpKa training set	0	-1	COc1ccc(Nc2nc(O)nc(NC(C)C)n2)cc1OC	COc1ccc(Nc2nc([O-])nc(NC(C)C)n2)cc1OC,COc1ccc([N-]c2nc(O)nc(NC(C)C)n2)cc1OC,COc1ccc(Nc2nc(O)nc([N-]C(C)C)n2)cc1OC	mol25845	COc1ccc(Nc2nc(O)nc(NC(C)C)n2)cc1OC
4.29	AttenGpKa training set	1	0	COc1ccc(Nc2nc(NC(C)C)nc(O)[nH+]2)cc1OC,COc1ccc(Nc2nc(O)[nH+]c(NC(C)C)n2)cc1OC,COc1ccc(Nc2nc(O)nc([NH2+]C(C)C)n2)cc1OC,COc1ccc(Nc2nc([OH2+])nc(NC(C)C)n2)cc1OC,COc1ccc(Nc2nc(O)nc(NC(C)C)[nH+]2)cc1OC,COc1ccc([NH2+]c2nc(O)nc(NC(C)C)n2)cc1OC	COc1ccc(Nc2nc(O)nc(NC(C)C)n2)cc1OC	mol25845	COc1ccc(Nc2nc(O)nc(NC(C)C)n2)cc1OC