pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.98	IUPAC digitized pKa	0	-1	O=C(O)CSC(SCC(=O)O)c1ccccc1	O=C([O-])CSC(SCC(=O)O)c1ccccc1	mol11585	O=C(O)CSC(SCC(=O)O)c1ccccc1
4.13	IUPAC digitized pKa	0	-1	O=C(O)CSC(SCC(=O)O)c1ccccc1	O=C([O-])CSC(SCC(=O)O)c1ccccc1	mol11585	O=C(O)CSC(SCC(=O)O)c1ccccc1
4.06	IUPAC digitized pKa	0	-1	O=C(O)CSC(SCC(=O)O)c1ccccc1	O=C([O-])CSC(SCC(=O)O)c1ccccc1	mol11585	O=C(O)CSC(SCC(=O)O)c1ccccc1
3.09	IUPAC digitized pKa	-1	-2	O=C([O-])CSC(SCC(=O)O)c1ccccc1	O=C([O-])CSC(SCC(=O)[O-])c1ccccc1	mol11585	O=C(O)CSC(SCC(=O)O)c1ccccc1
3.28	IUPAC digitized pKa	-1	-2	O=C([O-])CSC(SCC(=O)O)c1ccccc1	O=C([O-])CSC(SCC(=O)[O-])c1ccccc1	mol11585	O=C(O)CSC(SCC(=O)O)c1ccccc1
3.31	IUPAC digitized pKa	-1	-2	O=C([O-])CSC(SCC(=O)O)c1ccccc1	O=C([O-])CSC(SCC(=O)[O-])c1ccccc1	mol11585	O=C(O)CSC(SCC(=O)O)c1ccccc1