pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
12.55	Datawarrior	0	-1	CC1=NCCc2c1[nH]c1ccc([N+](=O)[O-])cc21	CC1=NCCc2c1[n-]c1ccc([N+](=O)[O-])cc21	mol15296	CC1=NCCc2c1[nH]c1ccc([N+](=O)[O-])cc21
6.37	Datawarrior	1	0	CC1=[NH+]CCc2c1[nH]c1ccc([N+](=O)[O-])cc21	CC1=NCCc2c1[nH]c1ccc([N+](=O)[O-])cc21	mol15296	CC1=NCCc2c1[nH]c1ccc([N+](=O)[O-])cc21
6.3699999	OCHEM	1	0	CC1=[NH+]CCc2c1[nH]c1ccc([N+](=O)[O-])cc21	CC1=NCCc2c1[nH]c1ccc([N+](=O)[O-])cc21	mol15296	CC1=NCCc2c1[nH]c1ccc([N+](=O)[O-])cc21
6.36999988555908	QSARToolbox	1	0	CC1=[NH+]CCc2c1[nH]c1ccc([N+](=O)[O-])cc21	CC1=NCCc2c1[nH]c1ccc([N+](=O)[O-])cc21	mol15296	CC1=NCCc2c1[nH]c1ccc([N+](=O)[O-])cc21