pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
0.43	AttenGpKa training set	1	0	O=[N+]([O-])c1ccc(/N=[NH+]/c2ccc(Nc3ccc([N+](=O)[O-])cc3)cc2)cc1,O=[N+]([O-])c1ccc(/N=N/c2ccc([NH2+]c3ccc([N+](=O)[O-])cc3)cc2)cc1	O=[N+]([O-])c1ccc(/N=N/c2ccc(Nc3ccc([N+](=O)[O-])cc3)cc2)cc1	mol24221	O=[N+]([O-])c1ccc(/N=N/c2ccc(Nc3ccc([N+](=O)[O-])cc3)cc2)cc1