pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.9	AttenGpKa training set	0	-1	O=C(O)[C@@H](S)[C@H](S)C(=O)O	O=C([O-])[C@@H](S)[C@H](S)C(=O)O	mol22576	O=C(O)[C@@H](S)[C@H](S)C(=O)O
4.5	AttenGpKa training set	-1	-2	O=C([O-])[C@@H](S)[C@H](S)C(=O)O	O=C([O-])[C@@H](S)[C@H](S)C(=O)[O-]	mol22576	O=C(O)[C@@H](S)[C@H](S)C(=O)O