pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.96	OCHEM	0	-1	Nc1ccc(C(=O)O)cc1[N+](=O)[O-]	Nc1ccc(C(=O)[O-])cc1[N+](=O)[O-]	mol20548	Nc1ccc(C(=O)O)cc1[N+](=O)[O-]
4.075	AttenGpKa training set	0	-1	Nc1ccc(C(=O)O)cc1[N+](=O)[O-]	Nc1ccc(C(=O)[O-])cc1[N+](=O)[O-]	mol20548	Nc1ccc(C(=O)O)cc1[N+](=O)[O-]
-2.67	AttenGpKa training set	1	0	[NH3+]c1ccc(C(=O)O)cc1[N+](=O)[O-]	Nc1ccc(C(=O)O)cc1[N+](=O)[O-]	mol20548	Nc1ccc(C(=O)O)cc1[N+](=O)[O-]