pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.05	AttenGpKa training set	1	0	N[C@@H]1[C@H](O)[C@H](N)[C@@H](O)[C@@H]([NH3+])[C@H]1O	N[C@H]1[C@H](O)[C@H](N)[C@H](O)[C@@H](N)[C@H]1O	mol24590	NC1C(O)C(N)C(O)C(N)C1O
5.57	AttenGpKa training set	3	2	[NH3+][C@H]1[C@H](O)[C@H]([NH3+])[C@H](O)[C@@H]([NH3+])[C@H]1O	N[C@H]1[C@@H](O)[C@@H]([NH3+])[C@H](O)[C@H]([NH3+])[C@@H]1O	mol24590	NC1C(O)C(N)C(O)C(N)C1O
7.45	AttenGpKa training set	3	2	[NH3+][C@H]1[C@H](O)[C@H]([NH3+])[C@H](O)[C@@H]([NH3+])[C@H]1O	N[C@H]1[C@@H](O)[C@@H]([NH3+])[C@H](O)[C@H]([NH3+])[C@@H]1O	mol24590	NC1C(O)C(N)C(O)C(N)C1O