pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.95	AttenGpKa training set	0	-1	COc1ccc(C[C@@H]([NH3+])C(=O)[O-])cc1O	COc1ccc(C[C@@H]([NH3+])C(=O)[O-])cc1[O-],COc1ccc(C[C@@H](N)C(=O)[O-])cc1O	mol29362	COc1ccc(CC(N)C(=O)O)cc1O
2.34	AttenGpKa training set	1	0	COc1ccc(C[C@@H]([NH3+])C(=O)O)cc1O	COc1ccc(C[C@@H]([NH3+])C(=O)[O-])cc1O	mol29362	COc1ccc(CC(N)C(=O)O)cc1O
10.23	AttenGpKa training set	-1	-2	COc1ccc(C[C@@H]([NH3+])C(=O)[O-])cc1[O-],COc1ccc(C[C@@H](N)C(=O)[O-])cc1O	COc1ccc(C[C@@H](N)C(=O)[O-])cc1[O-]	mol29362	COc1ccc(CC(N)C(=O)O)cc1O