Mrv1652309272007422D          

 15 16  0  0  0  0            999 V2000
 9999.267510000.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.402010000.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1138 9999.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.402010001.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.556910001.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.556810000.4082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.8423 9999.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8423 9999.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5568 9998.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.979210000.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2647 9999.9958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.2647 9999.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9792 9998.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.6937 9999.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.6937 9999.9958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6  5  1  1  0  0  0
 15  2  1  6  0  0  0
  6 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11  1  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB014405

> <DATABASE_NAME>
foodb

> <SMILES>
C[C@@H]1CCC=C2CC[C@H](C[C@@]12C)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13-,15+/m1/s1

> <INCHI_KEY>
QEBNYNLSCGVZOH-NFAWXSAZSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.357

> <EXACT_MASS>
204.187800773

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
26.08986924613804

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4aS,5R)-4a,5-dimethyl-3-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene

> <ALOGPS_LOGP>
5.86

> <JCHEM_LOGP>
4.519309391666669

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
67.4524

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.87e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
valencene

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB014405

> <GENERIC_NAME>
Valencene

$$$$