pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.2	Datawarrior	1	0	CCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,CCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12	CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12	mol15444	CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12
7.1999998	OCHEM	1	0	CCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,CCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12	CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12	mol15444	CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12
7.19999980926514	QSARToolbox	1	0	CCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,CCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12	CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12	mol15444	CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12