pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.08	Datawarrior	0	-1	O=[N+]([O-])c1ccc(-c2nnn[nH]2)cc1	O=[N+]([O-])c1ccc(-c2nnn[n-]2)cc1	mol13459	O=[N+]([O-])c1ccc(-c2nnn[nH]2)cc1
3.0799999	OCHEM	0	-1	O=[N+]([O-])c1ccc(-c2nnn[nH]2)cc1	O=[N+]([O-])c1ccc(-c2nnn[n-]2)cc1	mol13459	O=[N+]([O-])c1ccc(-c2nnn[nH]2)cc1
3.07999992370605	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(-c2nnn[nH]2)cc1	O=[N+]([O-])c1ccc(-c2nnn[n-]2)cc1	mol13459	O=[N+]([O-])c1ccc(-c2nnn[nH]2)cc1
3.45	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(-c2nnn[nH]2)cc1	O=[N+]([O-])c1ccc(-c2nnn[n-]2)cc1	mol13459	O=[N+]([O-])c1ccc(-c2nnn[nH]2)cc1
-4.19	AttenGpKa training set	2	1	O=[N+]([O-])c1ccc(-c2[nH]n[nH+][nH+]2)cc1,O=[N+]([O-])c1ccc(-c2n[nH+][nH+][nH]2)cc1,O=[N+]([O-])c1ccc(-c2[nH][nH+]n[nH+]2)cc1	O=[N+]([O-])c1ccc(-c2n[nH+]n[nH]2)cc1,O=[N+]([O-])c1ccc(-c2nn[nH+][nH]2)cc1,O=[N+]([O-])c1ccc(-c2[nH]nn[nH+]2)cc1	mol13459	O=[N+]([O-])c1ccc(-c2nnn[nH]2)cc1