pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.9	Datawarrior	2	1	C[NH+](C)CCCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12,C[NH+](C)CCCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12	CN(C)CCCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,CN(C)CCCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12,C[NH+](C)CCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12	mol15329	CN(C)CCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12
6.9000001	OCHEM	2	1	C[NH+](C)CCCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12,C[NH+](C)CCCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12	CN(C)CCCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,CN(C)CCCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12,C[NH+](C)CCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12	mol15329	CN(C)CCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12
6.90000009536743	QSARToolbox	2	1	C[NH+](C)CCCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12,C[NH+](C)CCCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12	CN(C)CCCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,CN(C)CCCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12,C[NH+](C)CCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12	mol15329	CN(C)CCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12