pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.9	Datawarrior	1	0	C[NH+](C)CCCCC(=O)Oc1ccc([N+](=O)[O-])cc1	CN(C)CCCCC(=O)Oc1ccc([N+](=O)[O-])cc1	mol15574	CN(C)CCCCC(=O)Oc1ccc([N+](=O)[O-])cc1
9.8999996	OCHEM	1	0	C[NH+](C)CCCCC(=O)Oc1ccc([N+](=O)[O-])cc1	CN(C)CCCCC(=O)Oc1ccc([N+](=O)[O-])cc1	mol15574	CN(C)CCCCC(=O)Oc1ccc([N+](=O)[O-])cc1
9.89999961853027	QSARToolbox	1	0	C[NH+](C)CCCCC(=O)Oc1ccc([N+](=O)[O-])cc1	CN(C)CCCCC(=O)Oc1ccc([N+](=O)[O-])cc1	mol15574	CN(C)CCCCC(=O)Oc1ccc([N+](=O)[O-])cc1