445160
  -OEChem-10051721143D

 29 28  0     1  0  0  0  0  0999 V2000
    2.3534    1.6182    1.0166 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2636    0.1414   -1.3318 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2980   -1.2547    0.3118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2952    0.7093   -0.3550 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8210   -0.5468    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2112    0.0986    0.0026 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3466    0.3858   -0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6936   -0.3165    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3134   -0.9174    0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8793    0.5933   -0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7621   -0.4198    0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2118   -0.0916   -0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7647   -1.4370   -0.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7019   -0.9013    1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3257    0.3994   -1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2550    0.7151   -1.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3419    1.2815    0.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7382   -1.2111   -0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7694   -0.6642    1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2177   -1.7931   -0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1287   -1.2922    1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8279    0.9235   -1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8479    1.4856    0.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4285   -1.2422    0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9408    0.3873    1.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6351    2.4142    0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0391   -1.0198   -1.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1919    1.6674   -0.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2428    0.3624   -0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 26  1  0  0  0  0
  2 11  1  0  0  0  0
  2 27  1  0  0  0  0
  3 12  2  0  0  0  0
  4 12  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08120

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](S)(CCS)CCCCC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H17NOS2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H2,9,10)/t7-/m1/s1

> <INCHI_KEY>
VLYUGYAKYZETRF-SSDOTTSWSA-N

> <FORMULA>
C8H17NOS2

> <MOLECULAR_WEIGHT>
207.357

> <EXACT_MASS>
207.075155551

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0021303436436454744

> <JCHEM_AVERAGE_POLARIZABILITY>
23.642170127175852

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6R)-6,8-disulfanyloctanamide

> <ALOGPS_LOGP>
1.61

> <JCHEM_LOGP>
1.395860522

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.449964153972989

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.81925468358586

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3815646245373476

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
57.758799999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$