pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.59	AttenGpKa training set	-1	-2	O=C([O-])C[C@@]1(C(=O)O)O[C@@H]1C(=O)O,O=C(O)C[C@@]1(C(=O)O)O[C@@H]1C(=O)[O-],O=C(O)C[C@@]1(C(=O)[O-])O[C@@H]1C(=O)O	O=C([O-])C[C@@]1(C(=O)[O-])O[C@@H]1C(=O)O,O=C([O-])C[C@@]1(C(=O)O)O[C@@H]1C(=O)[O-],O=C(O)C[C@@]1(C(=O)[O-])O[C@@H]1C(=O)[O-]	mol22590	O=C(O)C[C@@]1(C(=O)O)O[C@@H]1C(=O)O
4.09	AttenGpKa training set	-2	-3	O=C([O-])C[C@@]1(C(=O)[O-])O[C@@H]1C(=O)O,O=C([O-])C[C@@]1(C(=O)O)O[C@@H]1C(=O)[O-],O=C(O)C[C@@]1(C(=O)[O-])O[C@@H]1C(=O)[O-]	O=C([O-])C[C@@]1(C(=O)[O-])O[C@@H]1C(=O)[O-]	mol22590	O=C(O)C[C@@]1(C(=O)O)O[C@@H]1C(=O)O
5.98	AttenGpKa training set	-2	-3	O=C([O-])C[C@@]1(C(=O)[O-])O[C@@H]1C(=O)O,O=C([O-])C[C@@]1(C(=O)O)O[C@@H]1C(=O)[O-],O=C(O)C[C@@]1(C(=O)[O-])O[C@@H]1C(=O)[O-]	O=C([O-])C[C@@]1(C(=O)[O-])O[C@@H]1C(=O)[O-]	mol22590	O=C(O)C[C@@]1(C(=O)O)O[C@@H]1C(=O)O