Mrv1718003271816052D          

 11 10  0  0  0  0            999 V2000
   -0.3572   -0.2062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.2062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  7  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  2  0  0  0  0
  8  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03163

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)CSCCS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O4S2/c1-5(6)4-10-2-3-11(7,8)9/h2-4H2,1H3,(H,7,8,9)

> <INCHI_KEY>
CRNXHFXAXBWIRH-UHFFFAOYSA-N

> <FORMULA>
C5H10O4S2

> <MOLECULAR_WEIGHT>
198.26

> <EXACT_MASS>
198.002050188

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
18.732503654866072

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-oxopropyl)sulfanyl]ethane-1-sulfonic acid

> <ALOGPS_LOGP>
-1.39

> <JCHEM_LOGP>
-0.5195402793333335

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.873018230175195

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.0283747342347125

> <JCHEM_PKA_STRONGEST_BASIC>
-7.485668347060685

> <JCHEM_POLAR_SURFACE_AREA>
71.44

> <JCHEM_REFRACTIVITY>
43.5645

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ketopropyl-com

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03163

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01980

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-oxopropyl-CoM

> <SYNONYMS>
2-(2-Oxopropylthio)ethanesulfonate; 2-[(2-Oxopropyl)sulfanyl]ethanesulfonic acid; 2-ketopropyl-CoM

$$$$