8917
  -OEChem-10051721053D

 33 32  0     0  0  0  0  0  0999 V2000
    6.5471   -0.5108   -0.0242 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0303    0.5152    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2864   -0.3592    0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2391   -0.3395    0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5577    0.4919    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5281    0.4829   -0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8112   -0.3859    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7994   -0.3710    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1136    0.4171   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0456    0.5090   -0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3602   -0.4496   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0293    1.1813    0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0370    1.1506   -0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2899   -0.9815    0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2714   -1.0384   -0.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2606   -0.9456    0.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089   -1.0406   -0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5465    1.1288   -0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5862    1.1564    0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5125    1.0758   -0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5520    1.1957    0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8071   -1.0439    0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7822   -1.0366   -0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841   -1.0654   -0.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8044   -0.9739    0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1702    1.0320    0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1056    1.1073   -0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0741    1.1922    0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0536    1.1093   -0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4222   -1.1309    0.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2587    0.1752   -0.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3559   -1.0478   -1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3136   -1.1676   -1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 33  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07611

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCCCCCCCS

> <INCHI_IDENTIFIER>
InChI=1S/C10H22S/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3

> <INCHI_KEY>
VTXVGVNLYGSIAR-UHFFFAOYSA-N

> <FORMULA>
C10H22S

> <MOLECULAR_WEIGHT>
174.347

> <EXACT_MASS>
174.144221394

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.000629365082548221

> <JCHEM_AVERAGE_POLARIZABILITY>
23.795876974027273

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
decane-1-thiol

> <ALOGPS_LOGP>
6.24

> <JCHEM_LOGP>
4.724103332

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.200823939772757

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
55.7695

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$