Mrv0541 02241220572D          

 15 17  0  0  1  0            999 V2000
    0.2017   -1.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5793   -0.3210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4033   -0.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7810    0.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3346    1.1460    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5106    1.1063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1329    0.3728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3135    1.0666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1113    0.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7502    1.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1579    0.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3890   -0.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7122    1.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2658    2.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5363    1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  2  1  0  0  0  0
  7  8  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  6  0  0  0
  5 13  1  6  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB004832

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)[C@@H]1CC[C@@H](C)[C@@]23CCC(=C)[C@@H]2[C@@H]13

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-9(2)12-6-5-11(4)15-8-7-10(3)13(15)14(12)15/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12+,13-,14-,15+/m1/s1

> <INCHI_KEY>
FSRZGYRCMPZNJF-KHMAMNHCSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.3511

> <EXACT_MASS>
204.187800768

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.111464184212245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,5S,6R,7S,10R)-10-methyl-4-methylidene-7-(propan-2-yl)tricyclo[4.4.0.0¹,⁵]decane

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
4.1460638329999995

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
64.6954

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(-)-β-cubebene

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB004832

> <GENERIC_NAME>
beta-Cubebene

$$$$