pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.83	OCHEM	0	-1	CC(C)(S)[C@@H]([NH3+])C(=O)[O-]	CC(C)([S-])[C@@H]([NH3+])C(=O)[O-],CC(C)(S)[C@@H](N)C(=O)[O-]	mol706	CC(C)(S)[C@@H](N)C(=O)O
7.9	OCHEM	0	-1	CC(C)(S)[C@@H]([NH3+])C(=O)[O-]	CC(C)([S-])[C@@H]([NH3+])C(=O)[O-],CC(C)(S)[C@@H](N)C(=O)[O-]	mol706	CC(C)(S)[C@@H](N)C(=O)O
8.53	Baltruschat ChEMBL	0	-1	CC(C)(S)[C@@H]([NH3+])C(=O)[O-]	CC(C)([S-])[C@@H]([NH3+])C(=O)[O-],CC(C)(S)[C@@H](N)C(=O)[O-]	mol706	CC(C)(S)[C@@H](N)C(=O)O
1.8	OCHEM	1	0	CC(C)(S)[C@@H]([NH3+])C(=O)O	CC(C)(S)[C@@H]([NH3+])C(=O)[O-]	mol706	CC(C)(S)[C@@H](N)C(=O)O
10.5	OCHEM	-1	-2	CC(C)([S-])[C@@H]([NH3+])C(=O)[O-],CC(C)(S)[C@@H](N)C(=O)[O-]	CC(C)([S-])[C@@H](N)C(=O)[O-]	mol706	CC(C)(S)[C@@H](N)C(=O)O