pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.94	AttenGpKa training set	1	0	C[C@@H]1N[C@@H](C)[C@@H](C)[NH2+][C@H]1C	C[C@@H]1N[C@@H](C)[C@@H](C)N[C@H]1C	mol24528	CC1NC(C)C(C)NC1C
5.11	AttenGpKa training set	2	1	C[C@@H]1[NH2+][C@@H](C)[C@@H](C)[NH2+][C@H]1C	C[C@@H]1N[C@@H](C)[C@@H](C)[NH2+][C@H]1C	mol24528	CC1NC(C)C(C)NC1C