pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.2	Datawarrior	2	1	C[NH2+]CCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,C[NH2+]CCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12	CNCCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,C[NH2+]CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12,CNCCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12	mol15646	CNCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12
6.1999998	OCHEM	2	1	C[NH2+]CCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,C[NH2+]CCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12	CNCCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,C[NH2+]CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12,CNCCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12	mol15646	CNCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12
6.19999980926514	QSARToolbox	2	1	C[NH2+]CCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,C[NH2+]CCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12	CNCCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,C[NH2+]CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12,CNCCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12	mol15646	CNCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12