pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.79	AttenGpKa training set	0	-1	O=C(O)c1ccccc1/C=C/c1ccc2ccc(/N=N/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(O)c2c1O	O=C([O-])c1ccccc1/C=C/c1ccc2ccc(/N=N/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(O)c2c1O,O=C(O)c1ccccc1/C=C/c1ccc2ccc(/N=N/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(O)c2c1O	mol25035	O=C(O)c1ccccc1/C=C/c1ccc2ccc(/N=N/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(O)c2c1O
8.8	AttenGpKa training set	-3	-4	O=C([O-])c1ccccc1/C=C/c1ccc2ccc(/N=N/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(O)c2c1[O-],O=C([O-])c1ccccc1/C=C/c1ccc2ccc(/N=N/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c([O-])c2c1O	O=C([O-])c1ccccc1/C=C/c1ccc2ccc(/N=N/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c([O-])c2c1[O-]	mol25035	O=C(O)c1ccccc1/C=C/c1ccc2ccc(/N=N/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(O)c2c1O