pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.5	AttenGpKa training set	0	-1	NC(=O)C[C@@H](S)C(=O)O	NC(=O)C[C@@H](S)C(=O)[O-]	mol22312	NC(=O)CC(S)C(=O)O
9.9	AttenGpKa training set	-1	-2	NC(=O)C[C@@H](S)C(=O)[O-]	NC(=O)C[C@@H]([S-])C(=O)[O-]	mol22312	NC(=O)CC(S)C(=O)O