pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.95	AttenGpKa training set	0	-1	CO[C@@H]1O[C@@H](C(=O)O)[C@@H](OC)[C@H](O)[C@@H]1O	CO[C@@H]1O[C@@H](C(=O)[O-])[C@@H](OC)[C@H](O)[C@@H]1O	mol29607	CO[C@@H]1OC(C(=O)O)[C@@H](OC)[C@H](O)C1O
15.0	AttenGpKa training set	-2	-3	CO[C@@H]1O[C@@H](C(=O)[O-])[C@@H](OC)[C@H](O)[C@@H]1[O-],CO[C@@H]1O[C@@H](C(=O)[O-])[C@@H](OC)[C@H]([O-])[C@@H]1O,CO[C@@H]1O[C-](C(=O)[O-])[C@@H](OC)[C@H](O)[C@@H]1O	CO[C@@H]1O[C-](C(=O)O)[C@@H](OC)[C@H]([O-])[C@@H]1[O-],CO[C@@H]1O[C-](C(=O)[O-])[C@@H](OC)[C@H]([O-])[C@@H]1O,CO[C@@H]1O[C@@H](C(=O)[O-])[C@@H](OC)[C@H]([O-])[C@@H]1[O-],CO[C@@H]1O[C-](C(=O)[O-])[C@@H](OC)[C@H](O)[C@@H]1[O-]	mol29607	CO[C@@H]1OC(C(=O)O)[C@@H](OC)[C@H](O)C1O
13.3	AttenGpKa training set	-1	-2	CO[C@@H]1O[C@@H](C(=O)[O-])[C@@H](OC)[C@H](O)[C@@H]1O	CO[C@@H]1O[C@@H](C(=O)[O-])[C@@H](OC)[C@H](O)[C@@H]1[O-],CO[C@@H]1O[C@@H](C(=O)[O-])[C@@H](OC)[C@H]([O-])[C@@H]1O,CO[C@@H]1O[C-](C(=O)[O-])[C@@H](OC)[C@H](O)[C@@H]1O	mol29607	CO[C@@H]1OC(C(=O)O)[C@@H](OC)[C@H](O)C1O