pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.25	AttenGpKa training set	2	1	C[n+]1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[OH2+])c1N,C[n+]1cnc2c(ncn2[C@@H]2O[C@H](C[OH2+])[C@@H](O)[C@H]2O)c1N	C[n+]1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1N	mol29746	C[n+]1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1N