Mrv1652303202019012D          

 17 18  0  0  0  0            999 V2000
   -1.0701    0.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0701   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561   -0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3562   -0.2057    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3562    0.6196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3561    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0701   -0.6183    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7828   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7828    0.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0701    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855   -0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0701    1.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0701   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3548   -1.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855   -1.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3562   -1.0307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3562    1.4446    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
  2  3  2  0  0  0  0
  2 11  1  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
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  4 16  1  1  0  0  0
  5 17  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB017447

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]12CCC(C)=C[C@@]1([H])[C@@H](CC=C2C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3/t13-,14-,15-/m0/s1

> <INCHI_KEY>
QMAYBMKBYCGXDH-KKUMJFAQSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.3511

> <EXACT_MASS>
204.187800768

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
26.502234807055675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,4aR,8aR)-4,7-dimethyl-1-(propan-2-yl)-1,2,4a,5,6,8a-hexahydronaphthalene

> <ALOGPS_LOGP>
5.00

> <JCHEM_LOGP>
4.448347697666667

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
68.5984

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,4aR,8aR)-4-isopropyl-1,6-dimethyl-3,4,4a,7,8,8a-hexahydronaphthalene

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB017447

> <GENERIC_NAME>
alpha-Cadinene

$$$$