pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.05	OCHEM	2	1	C[NH+](C)CCC[NH2+]c1ncnc2cccc([N+](=O)[O-])c12,C[NH+](C)CCCNc1nc[nH+]c2cccc([N+](=O)[O-])c12,C[NH+](C)CCCNc1[nH+]cnc2cccc([N+](=O)[O-])c12	CN(C)CCC[NH2+]c1ncnc2cccc([N+](=O)[O-])c12,C[NH+](C)CCCNc1ncnc2cccc([N+](=O)[O-])c12,CN(C)CCCNc1nc[nH+]c2cccc([N+](=O)[O-])c12	mol18078	CN(C)CCCNc1ncnc2cccc([N+](=O)[O-])c12
4.05000019073486	QSARToolbox	2	1	C[NH+](C)CCC[NH2+]c1ncnc2cccc([N+](=O)[O-])c12,C[NH+](C)CCCNc1nc[nH+]c2cccc([N+](=O)[O-])c12,C[NH+](C)CCCNc1[nH+]cnc2cccc([N+](=O)[O-])c12	CN(C)CCC[NH2+]c1ncnc2cccc([N+](=O)[O-])c12,C[NH+](C)CCCNc1ncnc2cccc([N+](=O)[O-])c12,CN(C)CCCNc1nc[nH+]c2cccc([N+](=O)[O-])c12	mol18078	CN(C)CCCNc1ncnc2cccc([N+](=O)[O-])c12