6616
  -OEChem-11232009453D

 26 27  0     1  0  0  0  0  0999 V2000
    0.4716   -1.1360    0.4226 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8814   -0.4897   -0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9939    1.0363    0.3963 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0208   -0.0998    1.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5561   -1.0449   -0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8603    0.4636   -0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4549    0.9746   -0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3688   -0.9861   -1.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9876   -0.7517    1.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2100    2.0337   -0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3640   -2.1443    0.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3207    2.0084    0.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0322   -0.3363    1.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3818    0.0741    2.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2504   -1.4544   -1.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4558   -1.5894   -0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9249    0.6399   -0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6125    0.8893   -1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7244   -0.6548   -2.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4147   -2.0805   -1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3732   -0.6076   -1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7427   -0.3555    2.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9339   -0.2880    0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1667   -1.8273    1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2466    1.9165   -0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8034    3.0386   -0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  2  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15917

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1(C)C2CCC(C2)C1=C

> <INCHI_IDENTIFIER>
InChI=1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3

> <INCHI_KEY>
CRPUJAZIXJMDBK-UHFFFAOYSA-N

> <FORMULA>
C10H16

> <MOLECULAR_WEIGHT>
136.238

> <EXACT_MASS>
136.125200515

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
16.953437314830023

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane

> <ALOGPS_LOGP>
4.56

> <JCHEM_LOGP>
2.859595116666666

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
43.6498

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,4S)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$