Mrv0541 02231216442D          

 11 10  0  0  0  0            999 V2000
    1.0461   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  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>
InChIKey=CRNXHFXAXBWIRH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
18.73250365486605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
198.002050188

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H10O4S2

> <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_MASS>
198.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.701534994825842

> <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-oxopropyl-CoM

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03163

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2-[2-Ketopropylthio]Ethanesulfonate

$$$$