TCM
  Mrv0541 02231216302D          

 12 13  0  0  0  0            999 V2000
   -0.1647   -0.6259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9403   -1.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5749   -0.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0654    0.0945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8609   -0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5658   -0.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0946    0.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6743    1.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3922    1.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1658   -1.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5349   -1.5881    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2421    0.6511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  6  0  0  0
  2  3  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  1  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02851

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@@](C)(C(=S)C1)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H16S/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1

> <INCHI_KEY>
AAADKYXUTOBAGS-XCBNKYQSSA-N

> <FORMULA>
C10H16S

> <MOLECULAR_WEIGHT>
168.299

> <EXACT_MASS>
168.097271202

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.3191257985987915e-13

> <JCHEM_AVERAGE_POLARIZABILITY>
19.850987503393643

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptane-2-thione

> <ALOGPS_LOGP>
3.78

> <JCHEM_LOGP>
3.4428551743333333

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.634675692864505

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
52.482899999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02851

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03025

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Thiocamphor

$$$$