pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.89	AttenGpKa training set	0	-1	COc1cc(C[C@@H]([NH3+])C(=O)[O-])ccc1O	COc1cc(C[C@@H]([NH3+])C(=O)[O-])ccc1[O-],COc1cc(C[C@@H](N)C(=O)[O-])ccc1O	mol29364	COc1cc(CC(N)C(=O)O)ccc1O
2.24	AttenGpKa training set	1	0	COc1cc(C[C@@H]([NH3+])C(=O)O)ccc1O	COc1cc(C[C@@H]([NH3+])C(=O)[O-])ccc1O	mol29364	COc1cc(CC(N)C(=O)O)ccc1O
10.25	AttenGpKa training set	-1	-2	COc1cc(C[C@@H]([NH3+])C(=O)[O-])ccc1[O-],COc1cc(C[C@@H](N)C(=O)[O-])ccc1O	COc1cc(C[C@@H](N)C(=O)[O-])ccc1[O-]	mol29364	COc1cc(CC(N)C(=O)O)ccc1O