MDX
  Mrv0541 02241213542D          

 14 13  0  0  0  0            999 V2000
   -4.4121    0.2639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6976   -0.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6976   -0.9737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9831    0.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2686   -0.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5540    0.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8395   -0.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1250    0.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5895   -0.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041    0.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0186   -0.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7331    0.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4477   -0.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1622    0.2639    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  4  1  0  0  0  0
  2  3  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08171

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CCCCCCCCCCS

> <INCHI_IDENTIFIER>
InChI=1S/C11H22O2S/c12-11(13)9-7-5-3-1-2-4-6-8-10-14/h14H,1-10H2,(H,12,13)

> <INCHI_KEY>
GWOLZNVIRIHJHB-UHFFFAOYSA-N

> <FORMULA>
C11H22O2S

> <MOLECULAR_WEIGHT>
218.356

> <EXACT_MASS>
218.134050638

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9917548253361972

> <JCHEM_AVERAGE_POLARIZABILITY>
26.918726796966894

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11-sulfanylundecanoic acid

> <ALOGPS_LOGP>
4.48

> <JCHEM_LOGP>
3.8484302319999992

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.200826388716463

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.9520172062848555

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
62.0359

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08171

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
11-MERCAPTOUNDECANOIC ACID

$$$$