pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.74	AttenGpKa training set	-1	-2	O=C([O-])[C@H]1CO[C@@H]2OCC[C@@H](C(=O)O)[C@H]21,O=C(O)[C@H]1CO[C@@H]2OCC[C@@H](C(=O)[O-])[C@H]21	O=C([O-])[C@H]1CO[C@@H]2OCC[C@@H](C(=O)[O-])[C@H]21	mol22620	O=C(O)[C@H]1COC2OCC[C@@H](C(=O)O)[C@H]21
4.28	AttenGpKa training set	-1	-2	O=C([O-])[C@H]1CO[C@@H]2OCC[C@@H](C(=O)O)[C@H]21,O=C(O)[C@H]1CO[C@@H]2OCC[C@@H](C(=O)[O-])[C@H]21	O=C([O-])[C@H]1CO[C@@H]2OCC[C@@H](C(=O)[O-])[C@H]21	mol22620	O=C(O)[C@H]1COC2OCC[C@@H](C(=O)O)[C@H]21