pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.86	Datawarrior	2	1	C[NH+](C)CC[NH+](C)c1ccnc2cccc([N+](=O)[O-])c12,CN(CC[NH+](C)C)c1cc[nH+]c2cccc([N+](=O)[O-])c12	CN(CC[NH+](C)C)c1ccnc2cccc([N+](=O)[O-])c12,CN(C)CC[NH+](C)c1ccnc2cccc([N+](=O)[O-])c12,CN(C)CCN(C)c1cc[nH+]c2cccc([N+](=O)[O-])c12	mol14733	CN(C)CCN(C)c1ccnc2cccc([N+](=O)[O-])c12
4.8600001	OCHEM	2	1	C[NH+](C)CC[NH+](C)c1ccnc2cccc([N+](=O)[O-])c12,CN(CC[NH+](C)C)c1cc[nH+]c2cccc([N+](=O)[O-])c12	CN(CC[NH+](C)C)c1ccnc2cccc([N+](=O)[O-])c12,CN(C)CC[NH+](C)c1ccnc2cccc([N+](=O)[O-])c12,CN(C)CCN(C)c1cc[nH+]c2cccc([N+](=O)[O-])c12	mol14733	CN(C)CCN(C)c1ccnc2cccc([N+](=O)[O-])c12
4.8600001335144	QSARToolbox	2	1	C[NH+](C)CC[NH+](C)c1ccnc2cccc([N+](=O)[O-])c12,CN(CC[NH+](C)C)c1cc[nH+]c2cccc([N+](=O)[O-])c12	CN(CC[NH+](C)C)c1ccnc2cccc([N+](=O)[O-])c12,CN(C)CC[NH+](C)c1ccnc2cccc([N+](=O)[O-])c12,CN(C)CCN(C)c1cc[nH+]c2cccc([N+](=O)[O-])c12	mol14733	CN(C)CCN(C)c1ccnc2cccc([N+](=O)[O-])c12