pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.26	AttenGpKa training set	0	-1	COc1ccc(CNS(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)cc1	COc1ccc(C[N-]S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)cc1	mol28774	COc1ccc(CNS(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)cc1