pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.77	Datawarrior	2	1	C[NH+](C)CCCNc1cc[nH+]c2cc([N+](=O)[O-])ccc12,C[NH+](C)CCC[NH2+]c1ccnc2cc([N+](=O)[O-])ccc12	CN(C)CCCNc1cc[nH+]c2cc([N+](=O)[O-])ccc12,C[NH+](C)CCCNc1ccnc2cc([N+](=O)[O-])ccc12,CN(C)CCC[NH2+]c1ccnc2cc([N+](=O)[O-])ccc12	mol14728	CN(C)CCCNc1ccnc2cc([N+](=O)[O-])ccc12
6.76999998092651	QSARToolbox	2	1	C[NH+](C)CCCNc1cc[nH+]c2cc([N+](=O)[O-])ccc12,C[NH+](C)CCC[NH2+]c1ccnc2cc([N+](=O)[O-])ccc12	CN(C)CCCNc1cc[nH+]c2cc([N+](=O)[O-])ccc12,C[NH+](C)CCCNc1ccnc2cc([N+](=O)[O-])ccc12,CN(C)CCC[NH2+]c1ccnc2cc([N+](=O)[O-])ccc12	mol14728	CN(C)CCCNc1ccnc2cc([N+](=O)[O-])ccc12