pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.76	IUPAC digitized pKa	0	-1	O=C(O)CCSC(SCCC(=O)O)c1ccccc1	O=C([O-])CCSC(SCCC(=O)O)c1ccccc1	mol11884	O=C(O)CCSC(SCCC(=O)O)c1ccccc1
4.73	IUPAC digitized pKa	0	-1	O=C(O)CCSC(SCCC(=O)O)c1ccccc1	O=C([O-])CCSC(SCCC(=O)O)c1ccccc1	mol11884	O=C(O)CCSC(SCCC(=O)O)c1ccccc1
3.95	IUPAC digitized pKa	-1	-2	O=C([O-])CCSC(SCCC(=O)O)c1ccccc1	O=C([O-])CCSC(SCCC(=O)[O-])c1ccccc1	mol11884	O=C(O)CCSC(SCCC(=O)O)c1ccccc1
3.98	IUPAC digitized pKa	-1	-2	O=C([O-])CCSC(SCCC(=O)O)c1ccccc1	O=C([O-])CCSC(SCCC(=O)[O-])c1ccccc1	mol11884	O=C(O)CCSC(SCCC(=O)O)c1ccccc1