pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
-3.92	Datawarrior	2	1	O=[N+]([O-])c1ccc(-n2c[nH+]n[nH+]2)cc1,O=[N+]([O-])c1ccc(-n2cn[nH+][nH+]2)cc1,O=[N+]([O-])c1ccc(-n2c[nH+][nH+]n2)cc1	O=[N+]([O-])c1ccc(-n2cnn[nH+]2)cc1,O=[N+]([O-])c1ccc(-n2cn[nH+]n2)cc1	mol13460	O=[N+]([O-])c1ccc(-n2cnnn2)cc1
-3.9200001	OCHEM	2	1	O=[N+]([O-])c1ccc(-n2c[nH+]n[nH+]2)cc1,O=[N+]([O-])c1ccc(-n2cn[nH+][nH+]2)cc1,O=[N+]([O-])c1ccc(-n2c[nH+][nH+]n2)cc1	O=[N+]([O-])c1ccc(-n2cnn[nH+]2)cc1,O=[N+]([O-])c1ccc(-n2cn[nH+]n2)cc1	mol13460	O=[N+]([O-])c1ccc(-n2cnnn2)cc1
-3.99	AttenGpKa training set	2	1	O=[N+]([O-])c1ccc(-n2c[nH+]n[nH+]2)cc1,O=[N+]([O-])c1ccc(-n2cn[nH+][nH+]2)cc1,O=[N+]([O-])c1ccc(-n2c[nH+][nH+]n2)cc1	O=[N+]([O-])c1ccc(-n2cnn[nH+]2)cc1,O=[N+]([O-])c1ccc(-n2cn[nH+]n2)cc1	mol13460	O=[N+]([O-])c1ccc(-n2cnnn2)cc1