pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.67	Datawarrior	2	1	Cc1[nH+]c2c(C)ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c1C,Cc1nc2c(C)ccc([N+](=O)[O-])c2c([NH2+]CCC[NH+](C)C)c1C	Cc1nc2c(C)ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c1C,Cc1[nH+]c2c(C)ccc([N+](=O)[O-])c2c(NCCCN(C)C)c1C,Cc1nc2c(C)ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)c1C	mol15607	Cc1nc2c(C)ccc([N+](=O)[O-])c2c(NCCCN(C)C)c1C
6.6700001	OCHEM	2	1	Cc1[nH+]c2c(C)ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c1C,Cc1nc2c(C)ccc([N+](=O)[O-])c2c([NH2+]CCC[NH+](C)C)c1C	Cc1nc2c(C)ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c1C,Cc1[nH+]c2c(C)ccc([N+](=O)[O-])c2c(NCCCN(C)C)c1C,Cc1nc2c(C)ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)c1C	mol15607	Cc1nc2c(C)ccc([N+](=O)[O-])c2c(NCCCN(C)C)c1C
6.67000007629395	QSARToolbox	2	1	Cc1[nH+]c2c(C)ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c1C,Cc1nc2c(C)ccc([N+](=O)[O-])c2c([NH2+]CCC[NH+](C)C)c1C	Cc1nc2c(C)ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c1C,Cc1[nH+]c2c(C)ccc([N+](=O)[O-])c2c(NCCCN(C)C)c1C,Cc1nc2c(C)ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)c1C	mol15607	Cc1nc2c(C)ccc([N+](=O)[O-])c2c(NCCCN(C)C)c1C