pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.64	Datawarrior	2	1	Cc1nc2cccc([N+](=O)[O-])c2c([NH2+]CCC[NH+](C)C)c1C,Cc1[nH+]c2cccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c1C	Cc1nc2cccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c1C,Cc1nc2cccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)c1C,Cc1[nH+]c2cccc([N+](=O)[O-])c2c(NCCCN(C)C)c1C	mol15079	Cc1nc2cccc([N+](=O)[O-])c2c(NCCCN(C)C)c1C
6.6399999	OCHEM	2	1	Cc1nc2cccc([N+](=O)[O-])c2c([NH2+]CCC[NH+](C)C)c1C,Cc1[nH+]c2cccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c1C	Cc1nc2cccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c1C,Cc1nc2cccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)c1C,Cc1[nH+]c2cccc([N+](=O)[O-])c2c(NCCCN(C)C)c1C	mol15079	Cc1nc2cccc([N+](=O)[O-])c2c(NCCCN(C)C)c1C
6.6399998664856	QSARToolbox	2	1	Cc1nc2cccc([N+](=O)[O-])c2c([NH2+]CCC[NH+](C)C)c1C,Cc1[nH+]c2cccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c1C	Cc1nc2cccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c1C,Cc1nc2cccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)c1C,Cc1[nH+]c2cccc([N+](=O)[O-])c2c(NCCCN(C)C)c1C	mol15079	Cc1nc2cccc([N+](=O)[O-])c2c(NCCCN(C)C)c1C