pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.98	Datawarrior	0	-1	O=[N+]([O-])c1ccccc1-c1nnn[nH]1	O=[N+]([O-])c1ccccc1-c1nnn[n-]1	mol13461	O=[N+]([O-])c1ccccc1-c1nnn[nH]1
2.98000001907349	QSARToolbox	0	-1	O=[N+]([O-])c1ccccc1-c1nnn[nH]1	O=[N+]([O-])c1ccccc1-c1nnn[n-]1	mol13461	O=[N+]([O-])c1ccccc1-c1nnn[nH]1
3.22	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccccc1-c1nnn[nH]1	O=[N+]([O-])c1ccccc1-c1nnn[n-]1	mol13461	O=[N+]([O-])c1ccccc1-c1nnn[nH]1
-3.3	AttenGpKa training set	1	0	O=[N+]([O-])c1ccccc1-c1[nH]nn[nH+]1,O=[N+]([O-])c1ccccc1-c1nn[nH+][nH]1,O=[N+]([O-])c1ccccc1-c1n[nH+]n[nH]1	O=[N+]([O-])c1ccccc1-c1nnn[nH]1	mol13461	O=[N+]([O-])c1ccccc1-c1nnn[nH]1