Mrv1652309272007302D          

 18 20  0  0  0  0            999 V2000
    3.2301   -0.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -0.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4809   -0.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7109    1.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2259    1.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6531    1.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1682    1.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231   -0.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2259    0.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1682    0.5829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3836    2.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3836    1.6629    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3836    0.8379    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3836    0.0128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5586    2.4879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5586    1.6629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5586    0.8379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5586    0.0128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
 12 11  1  1  0  0  0
 13 10  1  0  0  0  0
 12  7  1  0  0  0  0
 12 13  1  0  0  0  0
 16  5  1  0  0  0  0
 12 16  1  0  0  0  0
 17  9  1  0  0  0  0
 13 17  1  0  0  0  0
 17 16  1  0  0  0  0
 13 14  1  1  0  0  0
 17 18  1  6  0  0  0
 16 15  1  6  0  0  0
 10  8  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB006026

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]12CCC(=C)[C@]1([H])[C@@]1([H])[C@@H](CC[C@@]21C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)13(12)14(11)15/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12+,13-,14+,15-/m0/s1

> <INCHI_KEY>
YIRAHEODBQONHI-ZQNQSHIBSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.357

> <EXACT_MASS>
204.187800773

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
25.842163815465245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,6S,7R,8S)-1-methyl-5-methylidene-8-(propan-2-yl)tricyclo[5.3.0.0^{2,6}]decane

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
4.1460638329999995

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
64.69539999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,6S,7R,8S)-8-isopropyl-1-methyl-5-methylidenetricyclo[5.3.0.0^{2,6}]decane

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB006026

> <GENERIC_NAME>
Bourbonene

$$$$