9543427
  -OEChem-10051719533D

 14 13  0     1  0  0  0  0  0999 V2000
    1.2662   -0.1837    0.4777 S   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7078   -0.5965    0.3672 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5753   -1.3484   -0.4163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3327    0.5098   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2639    1.2140   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0648    0.4048   -0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3003    0.6687   -1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4702    1.4667    0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1118    1.3675   -1.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3164    0.9898    0.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9817    2.1134    0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0104   -0.1181   -0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9389    0.5632   -1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1067    1.3695    0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02311

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OTKFCIVOVKCFHR-LURJTMIESA-N/SDF?record_type=3d

> <SMILES>
CSC[S@](C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H8OS2/c1-5-3-6(2)4/h3H2,1-2H3/t6-/m0/s1

> <INCHI_KEY>
OTKFCIVOVKCFHR-LURJTMIESA-N

> <FORMULA>
C3H8OS2

> <MOLECULAR_WEIGHT>
124.225

> <EXACT_MASS>
124.001656258

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
12.969923261399758

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(S)-methanesulfinyl](methylsulfanyl)methane

> <ALOGPS_LOGP>
-0.75

> <JCHEM_LOGP>
-0.5582647479999999

> <ALOGPS_LOGS>
-0.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-8.09776766594994

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
32.764199999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.69e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$