Mrv1652309272007342D          

 15 15  0  0  0  0            999 V2000
    0.0460   -0.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5990    0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8685    0.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3836    0.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5990   -0.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8504    1.0454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2083    0.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3836   -0.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0460    1.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8504   -0.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6385    1.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1375   -1.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3647    1.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0633    2.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1805    1.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  6  1  0  0  0  0
  9  2  2  0  0  0  0
 10  1  1  0  0  0  0
  1  5  2  0  0  0  0
  4  2  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
 10  7  1  0  0  0  0
  4 11  2  0  0  0  0
  1 12  1  0  0  0  0
  6 13  1  6  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB003856

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10,12,15H,3,5-6,9,11H2,1-2,4H3/b10-8+,14-7+/t15-/m0/s1

> <INCHI_KEY>
GAIBLDCXCZKKJE-RXJOXMPGSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.3511

> <EXACT_MASS>
204.187800768

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
25.859352848562885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1E,6E,8S)-1-methyl-5-methylidene-8-(propan-2-yl)cyclodeca-1,6-diene

> <ALOGPS_LOGP>
5.64

> <JCHEM_LOGP>
4.923184751333333

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
70.54950000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(-)-germacrene D

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB003856

> <GENERIC_NAME>
Germacrene D

$$$$