pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.77	AttenGpKa training set	1	0	O=[N+]([O-])c1ccccc1/[NH+]=N/c1ccc(O)cc1O,O=[N+]([O-])c1ccccc1/[NH+]=[NH+]/c1ccc(O)cc1[O-],O=[N+]([O-])c1ccccc1/N=[NH+]/c1ccc(O)cc1O,O=[N+]([O-])c1ccccc1/[NH+]=[NH+]/c1ccc([O-])cc1O	O=[N+]([O-])c1ccccc1/N=N/c1ccc(O)cc1O	mol30825	O=[N+]([O-])c1ccccc1/N=N/c1ccc(O)cc1O
-5.53	AttenGpKa training set	2	1	O=[N+]([O-])c1ccccc1/[NH+]=[NH+]/c1ccc(O)cc1O	O=[N+]([O-])c1ccccc1/[NH+]=N/c1ccc(O)cc1O,O=[N+]([O-])c1ccccc1/[NH+]=[NH+]/c1ccc(O)cc1[O-],O=[N+]([O-])c1ccccc1/N=[NH+]/c1ccc(O)cc1O,O=[N+]([O-])c1ccccc1/[NH+]=[NH+]/c1ccc([O-])cc1O	mol30825	O=[N+]([O-])c1ccccc1/N=N/c1ccc(O)cc1O