pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.94	AttenGpKa training set	0	-1	[NH3+][C@@H](Cc1cccc(O)c1)C(=O)[O-]	N[C@@H](Cc1cccc(O)c1)C(=O)[O-],[NH3+][C@@H](Cc1cccc([O-])c1)C(=O)[O-]	mol29344	NC(Cc1cccc(O)c1)C(=O)O
2.33	AttenGpKa training set	1	0	[NH3+][C@@H](Cc1cccc(O)c1)C(=O)O	[NH3+][C@@H](Cc1cccc(O)c1)C(=O)[O-]	mol29344	NC(Cc1cccc(O)c1)C(=O)O
10.21	AttenGpKa training set	-1	-2	N[C@@H](Cc1cccc(O)c1)C(=O)[O-],[NH3+][C@@H](Cc1cccc([O-])c1)C(=O)[O-]	N[C@@H](Cc1cccc([O-])c1)C(=O)[O-]	mol29344	NC(Cc1cccc(O)c1)C(=O)O