pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.1	Datawarrior	0	-1	[NH3+][C@H](CCc1ccc([N+](=O)[O-])cc1)C(=O)[O-]	N[C@H](CCc1ccc([N+](=O)[O-])cc1)C(=O)[O-]	mol14439	NC(CCc1ccc([N+](=O)[O-])cc1)C(=O)O
9.1000004	OCHEM	0	-1	[NH3+][C@H](CCc1ccc([N+](=O)[O-])cc1)C(=O)[O-]	N[C@H](CCc1ccc([N+](=O)[O-])cc1)C(=O)[O-]	mol14439	NC(CCc1ccc([N+](=O)[O-])cc1)C(=O)O
3.05	Datawarrior	1	0	[NH3+][C@H](CCc1ccc([N+](=O)[O-])cc1)C(=O)O	[NH3+][C@H](CCc1ccc([N+](=O)[O-])cc1)C(=O)[O-]	mol14439	NC(CCc1ccc([N+](=O)[O-])cc1)C(=O)O