pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.67	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc2cn[nH]c2c1	O=[N+]([O-])c1ccc2cn[n-]c2c1	mol10057	O=[N+]([O-])c1ccc2cn[nH]c2c1
0.66	Datawarrior	1	0	O=[N+]([O-])c1ccc2c[nH+][nH]c2c1	O=[N+]([O-])c1ccc2cn[nH]c2c1	mol10057	O=[N+]([O-])c1ccc2cn[nH]c2c1
0.66000003	OCHEM	1	0	O=[N+]([O-])c1ccc2c[nH+][nH]c2c1	O=[N+]([O-])c1ccc2cn[nH]c2c1	mol10057	O=[N+]([O-])c1ccc2cn[nH]c2c1
0.660000026226044	QSARToolbox	1	0	O=[N+]([O-])c1ccc2c[nH+][nH]c2c1	O=[N+]([O-])c1ccc2cn[nH]c2c1	mol10057	O=[N+]([O-])c1ccc2cn[nH]c2c1
-0.97	AttenGpKa training set	1	0	O=[N+]([O-])c1ccc2c[nH+][nH]c2c1	O=[N+]([O-])c1ccc2cn[nH]c2c1	mol10057	O=[N+]([O-])c1ccc2cn[nH]c2c1