pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.2	Datawarrior	2	1	C[NH+](C)CCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,C[NH+](C)CCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12	CN(C)CCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,C[NH+](C)CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12,CN(C)CCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12	mol14625	CN(C)CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12
6.21	OCHEM	2	1	C[NH+](C)CCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,C[NH+](C)CCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12	CN(C)CCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,C[NH+](C)CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12,CN(C)CCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12	mol14625	CN(C)CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12
6.1999998	OCHEM	2	1	C[NH+](C)CCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,C[NH+](C)CCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12	CN(C)CCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,C[NH+](C)CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12,CN(C)CCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12	mol14625	CN(C)CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12
6.19999980926514	QSARToolbox	2	1	C[NH+](C)CCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,C[NH+](C)CCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12	CN(C)CCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,C[NH+](C)CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12,CN(C)CCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12	mol14625	CN(C)CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12
6.21000003814697	QSARToolbox	2	1	C[NH+](C)CCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,C[NH+](C)CCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12	CN(C)CCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,C[NH+](C)CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12,CN(C)CCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12	mol14625	CN(C)CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12