pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.91	Datawarrior	2	1	C[NH+](C)CCCNc1cc[nH+]c2c([N+](=O)[O-])cccc12,C[NH+](C)CCC[NH2+]c1ccnc2c([N+](=O)[O-])cccc12	CN(C)CCCNc1cc[nH+]c2c([N+](=O)[O-])cccc12,CN(C)CCC[NH2+]c1ccnc2c([N+](=O)[O-])cccc12,C[NH+](C)CCCNc1ccnc2c([N+](=O)[O-])cccc12	mol14731	CN(C)CCCNc1ccnc2c([N+](=O)[O-])cccc12
6.9099998	OCHEM	2	1	C[NH+](C)CCCNc1cc[nH+]c2c([N+](=O)[O-])cccc12,C[NH+](C)CCC[NH2+]c1ccnc2c([N+](=O)[O-])cccc12	CN(C)CCCNc1cc[nH+]c2c([N+](=O)[O-])cccc12,CN(C)CCC[NH2+]c1ccnc2c([N+](=O)[O-])cccc12,C[NH+](C)CCCNc1ccnc2c([N+](=O)[O-])cccc12	mol14731	CN(C)CCCNc1ccnc2c([N+](=O)[O-])cccc12
6.90999984741211	QSARToolbox	2	1	C[NH+](C)CCCNc1cc[nH+]c2c([N+](=O)[O-])cccc12,C[NH+](C)CCC[NH2+]c1ccnc2c([N+](=O)[O-])cccc12	CN(C)CCCNc1cc[nH+]c2c([N+](=O)[O-])cccc12,CN(C)CCC[NH2+]c1ccnc2c([N+](=O)[O-])cccc12,C[NH+](C)CCCNc1ccnc2c([N+](=O)[O-])cccc12	mol14731	CN(C)CCCNc1ccnc2c([N+](=O)[O-])cccc12