D1T
  Mrv0541 02241213322D          

 11 10  0  0  0  0            999 V2000
   -2.7947    0.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0802   -0.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3656    0.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6511   -0.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0634    0.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7780   -0.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4924    0.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2070   -0.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9215    0.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361   -0.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3505    0.2651    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07611

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB07611

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
DECANE-1-THIOL

$$$$