pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.82	Datawarrior	1	0	C[NH+](C)CCCC(=O)Oc1cccc([N+](=O)[O-])c1	CN(C)CCCC(=O)Oc1cccc([N+](=O)[O-])c1	mol14861	CN(C)CCCC(=O)Oc1cccc([N+](=O)[O-])c1
9.8199997	OCHEM	1	0	C[NH+](C)CCCC(=O)Oc1cccc([N+](=O)[O-])c1	CN(C)CCCC(=O)Oc1cccc([N+](=O)[O-])c1	mol14861	CN(C)CCCC(=O)Oc1cccc([N+](=O)[O-])c1
9.81999969482422	QSARToolbox	1	0	C[NH+](C)CCCC(=O)Oc1cccc([N+](=O)[O-])c1	CN(C)CCCC(=O)Oc1cccc([N+](=O)[O-])c1	mol14861	CN(C)CCCC(=O)Oc1cccc([N+](=O)[O-])c1