pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.42	Datawarrior	1	0	[NH3+][C@H]1CCCC[C@H]1C(=O)Oc1ccc([N+](=O)[O-])cc1	N[C@H]1CCCC[C@H]1C(=O)Oc1ccc([N+](=O)[O-])cc1	mol15461	N[C@H]1CCCC[C@H]1C(=O)Oc1ccc([N+](=O)[O-])cc1
8.42000007629395	QSARToolbox	1	0	[NH3+][C@H]1CCCC[C@H]1C(=O)Oc1ccc([N+](=O)[O-])cc1	N[C@H]1CCCC[C@H]1C(=O)Oc1ccc([N+](=O)[O-])cc1	mol15461	N[C@H]1CCCC[C@H]1C(=O)Oc1ccc([N+](=O)[O-])cc1