pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.77	Datawarrior	2	1	C[NH+](C)CC[NH2+]c1ccnc2cccc([N+](=O)[O-])c12,C[NH+](C)CCNc1cc[nH+]c2cccc([N+](=O)[O-])c12	C[NH+](C)CCNc1ccnc2cccc([N+](=O)[O-])c12,CN(C)CCNc1cc[nH+]c2cccc([N+](=O)[O-])c12,CN(C)CC[NH2+]c1ccnc2cccc([N+](=O)[O-])c12	mol15456	CN(C)CCNc1ccnc2cccc([N+](=O)[O-])c12
5.76999998092651	QSARToolbox	2	1	C[NH+](C)CC[NH2+]c1ccnc2cccc([N+](=O)[O-])c12,C[NH+](C)CCNc1cc[nH+]c2cccc([N+](=O)[O-])c12	C[NH+](C)CCNc1ccnc2cccc([N+](=O)[O-])c12,CN(C)CCNc1cc[nH+]c2cccc([N+](=O)[O-])c12,CN(C)CC[NH2+]c1ccnc2cccc([N+](=O)[O-])c12	mol15456	CN(C)CCNc1ccnc2cccc([N+](=O)[O-])c12