pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.2	IUPAC digitized pKa	-1	-2	O=C([O-])c1ccc([S@@](=O)O)cc1,O=C(O)c1ccc([S@@](=O)[O-])cc1	O=C([O-])c1ccc([S@@](=O)[O-])cc1	mol10125	O=C(O)c1ccc(S(=O)O)cc1
4.14	IUPAC digitized pKa	-1	-2	O=C([O-])c1ccc([S@@](=O)O)cc1,O=C(O)c1ccc([S@@](=O)[O-])cc1	O=C([O-])c1ccc([S@@](=O)[O-])cc1	mol10125	O=C(O)c1ccc(S(=O)O)cc1
4.11	IUPAC digitized pKa	-1	-2	O=C([O-])c1ccc([S@@](=O)O)cc1,O=C(O)c1ccc([S@@](=O)[O-])cc1	O=C([O-])c1ccc([S@@](=O)[O-])cc1	mol10125	O=C(O)c1ccc(S(=O)O)cc1
4.06	IUPAC digitized pKa	-1	-2	O=C([O-])c1ccc([S@@](=O)O)cc1,O=C(O)c1ccc([S@@](=O)[O-])cc1	O=C([O-])c1ccc([S@@](=O)[O-])cc1	mol10125	O=C(O)c1ccc(S(=O)O)cc1
4.0	IUPAC digitized pKa	-1	-2	O=C([O-])c1ccc([S@@](=O)O)cc1,O=C(O)c1ccc([S@@](=O)[O-])cc1	O=C([O-])c1ccc([S@@](=O)[O-])cc1	mol10125	O=C(O)c1ccc(S(=O)O)cc1
3.86	IUPAC digitized pKa	-1	-2	O=C([O-])c1ccc([S@@](=O)O)cc1,O=C(O)c1ccc([S@@](=O)[O-])cc1	O=C([O-])c1ccc([S@@](=O)[O-])cc1	mol10125	O=C(O)c1ccc(S(=O)O)cc1
4.27	IUPAC digitized pKa	-1	-2	O=C([O-])c1ccc([S@@](=O)O)cc1,O=C(O)c1ccc([S@@](=O)[O-])cc1	O=C([O-])c1ccc([S@@](=O)[O-])cc1	mol10125	O=C(O)c1ccc(S(=O)O)cc1