pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.50999999046326	QSARToolbox	0	-1	C[C@@H](C[S@+](O)C(C)(C)C(=O)O)C(=O)[O-],C[C@@H](C[S@+](O)C(C)(C)C(=O)[O-])C(=O)O	C[C@@H](C[S@+]([O-])C(C)(C)C(=O)O)C(=O)[O-],C[C@@H](C[S@+](O)C(C)(C)C(=O)[O-])C(=O)[O-],C[C@@H](C[S@+]([O-])C(C)(C)C(=O)[O-])C(=O)O	mol34778	CC(C[S+]([O-])C(C)(C)C(=O)O)C(=O)O