pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.37	Datawarrior	2	1	Cc1cc(C)c2nccc([NH2+]CCC[NH+](C)C)c2c1[N+](=O)[O-],Cc1cc(C)c2[nH+]ccc(NCCC[NH+](C)C)c2c1[N+](=O)[O-]	Cc1cc(C)c2[nH+]ccc(NCCCN(C)C)c2c1[N+](=O)[O-],Cc1cc(C)c2nccc(NCCC[NH+](C)C)c2c1[N+](=O)[O-],Cc1cc(C)c2nccc([NH2+]CCCN(C)C)c2c1[N+](=O)[O-]	mol15076	Cc1cc(C)c2nccc(NCCCN(C)C)c2c1[N+](=O)[O-]
6.3699999	OCHEM	2	1	Cc1cc(C)c2nccc([NH2+]CCC[NH+](C)C)c2c1[N+](=O)[O-],Cc1cc(C)c2[nH+]ccc(NCCC[NH+](C)C)c2c1[N+](=O)[O-]	Cc1cc(C)c2[nH+]ccc(NCCCN(C)C)c2c1[N+](=O)[O-],Cc1cc(C)c2nccc(NCCC[NH+](C)C)c2c1[N+](=O)[O-],Cc1cc(C)c2nccc([NH2+]CCCN(C)C)c2c1[N+](=O)[O-]	mol15076	Cc1cc(C)c2nccc(NCCCN(C)C)c2c1[N+](=O)[O-]
6.36999988555908	QSARToolbox	2	1	Cc1cc(C)c2nccc([NH2+]CCC[NH+](C)C)c2c1[N+](=O)[O-],Cc1cc(C)c2[nH+]ccc(NCCC[NH+](C)C)c2c1[N+](=O)[O-]	Cc1cc(C)c2[nH+]ccc(NCCCN(C)C)c2c1[N+](=O)[O-],Cc1cc(C)c2nccc(NCCC[NH+](C)C)c2c1[N+](=O)[O-],Cc1cc(C)c2nccc([NH2+]CCCN(C)C)c2c1[N+](=O)[O-]	mol15076	Cc1cc(C)c2nccc(NCCCN(C)C)c2c1[N+](=O)[O-]