pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.94	IUPAC digitized pKa	0	-1	C[C@@H](S[C@@H](C(=O)O)c1ccccc1)C(=O)O	C[C@@H](S[C@@H](C(=O)[O-])c1ccccc1)C(=O)O,C[C@@H](S[C@@H](C(=O)O)c1ccccc1)C(=O)[O-]	mol11584	CC(SC(C(=O)O)c1ccccc1)C(=O)O
4.75	IUPAC digitized pKa	-1	-2	C[C@@H](S[C@@H](C(=O)[O-])c1ccccc1)C(=O)O,C[C@@H](S[C@@H](C(=O)O)c1ccccc1)C(=O)[O-]	C[C@@H](S[C@@H](C(=O)[O-])c1ccccc1)C(=O)[O-]	mol11584	CC(SC(C(=O)O)c1ccccc1)C(=O)O