Mrv1652303192001523D          

 15 16  0  0  0  0            999 V2000
    2.5863   -1.3801    1.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4012    2.3877    1.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8033   -1.0641   -0.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6144   -0.6436    1.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0744    0.9376   -1.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4533    0.3033   -0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3753    2.2550   -1.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2963   -1.8168   -0.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1588   -1.5384   -0.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0290    1.1160    0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1174   -0.9005    0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3695    1.8781   -0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6726    0.9069   -0.5116 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5690   -0.4029    0.2266 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0869   -0.3916    0.3406 C   0  0  2  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  2  0  0  0  0
  3 15  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  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
M  END
> <DATABASE_ID>
CDB000712

> <DATABASE_NAME>
CDB

> <SMILES>
C\C1=C\CCC(=C)[C@@H]2CC(C)(C)[C@H]2CC1

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6-/t13-,14-/m0/s1

> <INCHI_KEY>
NPNUFJAVOOONJE-BJLYVFBQSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.357

> <EXACT_MASS>
204.187800773

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
26.156290393372206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,4Z,9R)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene

> <ALOGPS_LOGP>
5.35

> <JCHEM_LOGP>
4.519309391666669

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
67.45239999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4Z,9R)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB000712

> <GENERIC_NAME>
trans-beta-Caryophyllene

$$$$