pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.71	IUPAC digitized pKa	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	mol9198	O=C(O)C(S)C(S)C(=O)O
8.89	IUPAC digitized pKa	-2	-3	O=C([O-])[C@H](S)[C@@H](S)C(=O)[O-]	O=C([O-])[C@H]([S-])[C@@H]([S-])C(=O)O,O=C([O-])[C@H]([S-])[C@@H](S)C(=O)[O-]	mol9198	O=C(O)C(S)C(S)C(=O)O
10.79	IUPAC digitized pKa	-3	-4	O=C([O-])[C@H]([S-])[C@@H]([S-])C(=O)O,O=C([O-])[C@H]([S-])[C@@H](S)C(=O)[O-]	O=C([O-])[C@H]([S-])[C@@H]([S-])C(=O)[O-]	mol9198	O=C(O)C(S)C(S)C(=O)O
11.7299995422363	QSARToolbox	-3	-4	O=C([O-])[C@H]([S-])[C@@H]([S-])C(=O)O,O=C([O-])[C@H]([S-])[C@@H](S)C(=O)[O-]	O=C([O-])[C@H]([S-])[C@@H]([S-])C(=O)[O-]	mol9198	O=C(O)C(S)C(S)C(=O)O
3.48	IUPAC digitized pKa	-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-]	mol9198	O=C(O)C(S)C(S)C(=O)O