Mrv1652303192001303D          

 15 16  0  0  0  0            999 V2000
    3.4686    1.6720   -0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2033   -0.1996    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4839    1.8673    1.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6294   -1.2665    1.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5011   -0.3378   -0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8947   -0.7176   -0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6210   -0.2012   -0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9719   -1.2725   -0.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5319   -0.8532    0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3286    0.4155   -1.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7912    0.2155   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8766    0.7818    0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4825   -1.0394   -1.0468 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4243    0.7621   -0.0688 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8989   -0.5981    0.2735 C   0  0  1  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
 15  4  1  1  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  3  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
 13  8  1  1  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 14 10  1  6  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000306

> <DATABASE_NAME>
CDB

> <SMILES>
CC(C)=CCC[C@]1(C)[C@@H]2C[C@H]1C(C)=CC2

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

> <INCHI_KEY>
YMBFCQPIMVLNIU-SOUVJXGZSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.357

> <EXACT_MASS>
204.187800773

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
26.450971158955333

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5S,6R)-2,6-dimethyl-6-(4-methylpent-3-en-1-yl)bicyclo[3.1.1]hept-2-ene

> <ALOGPS_LOGP>
5.91

> <JCHEM_LOGP>
4.461375721333334

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
68.5249

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(-)-trans-α-bergamotene

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB000306

> <GENERIC_NAME>
α-trans-bergamotene

$$$$