pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.13	AttenGpKa training set	0	-1	COc1ccc(C[C@@H]([NH3+])C(=O)[O-])cc1OC	COc1ccc(C[C@@H](N)C(=O)[O-])cc1OC	mol29374	COc1ccc(CC(N)C(=O)O)cc1OC
2.48	AttenGpKa training set	1	0	COc1ccc(C[C@@H]([NH3+])C(=O)O)cc1OC	COc1ccc(C[C@@H]([NH3+])C(=O)[O-])cc1OC	mol29374	COc1ccc(CC(N)C(=O)O)cc1OC