65036
  -OEChem-10051722343D

 19 18  0     1  0  0  0  0  0999 V2000
   -0.8750    1.0804   -0.4884 S   0  0  2  0  0  0  0  0  0  0  0  0
    0.4632   -0.1567    0.4690 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5540    2.3775    0.1935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4395    0.4827    0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0378    0.4238   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8233   -0.8123   -0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1671   -0.3641    0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0063   -1.9506    0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0301   -1.0807   -0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2026    1.2342   -0.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3578    0.4123    1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0158    0.3425   -1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1736    1.4800    0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9825   -0.8206   -1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3095   -0.3273    1.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2951   -2.8586   -0.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8716   -1.9981    1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390   -1.6205    0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9469   -1.1428   -1.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11780

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C=CCSS(=O)CC=C

> <INCHI_IDENTIFIER>
InChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2

> <INCHI_KEY>
JDLKFOPOAOFWQN-UHFFFAOYSA-N

> <FORMULA>
C6H10OS2

> <MOLECULAR_WEIGHT>
162.273

> <EXACT_MASS>
162.017306322

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
17.00941417288127

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(prop-2-ene-1-sulfinyl)sulfanyl]prop-1-ene

> <ALOGPS_LOGP>
1.16

> <JCHEM_LOGP>
2.0214

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.684360672307593

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
44.932599999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$