pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.28	IUPAC digitized pKa	0	-1	C[S@@+]([O-])c1ccc(O)cc1	C[S@@+]([O-])c1ccc([O-])cc1	mol10189	C[S+]([O-])c1ccc(O)cc1
8.43	IUPAC digitized pKa	0	-1	C[S@@+]([O-])c1ccc(O)cc1	C[S@@+]([O-])c1ccc([O-])cc1	mol10189	C[S+]([O-])c1ccc(O)cc1
8.2799997	OCHEM	0	-1	C[S@@+]([O-])c1ccc(O)cc1	C[S@@+]([O-])c1ccc([O-])cc1	mol10189	C[S+]([O-])c1ccc(O)cc1
8.27999973297119	QSARToolbox	0	-1	C[S@@+]([O-])c1ccc(O)cc1	C[S@@+]([O-])c1ccc([O-])cc1	mol10189	C[S+]([O-])c1ccc(O)cc1
8.25	AttenGpKa training set	0	-1	C[S@@+]([O-])c1ccc(O)cc1	C[S@@+]([O-])c1ccc([O-])cc1	mol10189	C[S+]([O-])c1ccc(O)cc1