pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.39	Datawarrior	2	1	C[NH+](C)CCC[NH2+]c1ccnc2cccc([N+](=O)[O-])c12,C[NH+](C)CCCNc1cc[nH+]c2cccc([N+](=O)[O-])c12	CN(C)CCCNc1cc[nH+]c2cccc([N+](=O)[O-])c12,CN(C)CCC[NH2+]c1ccnc2cccc([N+](=O)[O-])c12,C[NH+](C)CCCNc1ccnc2cccc([N+](=O)[O-])c12	mol14732	CN(C)CCCNc1ccnc2cccc([N+](=O)[O-])c12
6.3899999	OCHEM	2	1	C[NH+](C)CCC[NH2+]c1ccnc2cccc([N+](=O)[O-])c12,C[NH+](C)CCCNc1cc[nH+]c2cccc([N+](=O)[O-])c12	CN(C)CCCNc1cc[nH+]c2cccc([N+](=O)[O-])c12,CN(C)CCC[NH2+]c1ccnc2cccc([N+](=O)[O-])c12,C[NH+](C)CCCNc1ccnc2cccc([N+](=O)[O-])c12	mol14732	CN(C)CCCNc1ccnc2cccc([N+](=O)[O-])c12
6.3899998664856	QSARToolbox	2	1	C[NH+](C)CCC[NH2+]c1ccnc2cccc([N+](=O)[O-])c12,C[NH+](C)CCCNc1cc[nH+]c2cccc([N+](=O)[O-])c12	CN(C)CCCNc1cc[nH+]c2cccc([N+](=O)[O-])c12,CN(C)CCC[NH2+]c1ccnc2cccc([N+](=O)[O-])c12,C[NH+](C)CCCNc1ccnc2cccc([N+](=O)[O-])c12	mol14732	CN(C)CCCNc1ccnc2cccc([N+](=O)[O-])c12