Mrv1652307312018372D          

 18 19  0  0  1  0            999 V2000
    5.0080    3.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4366   -0.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6688    2.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4938    2.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3760    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6582    1.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6615    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6615    2.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491    2.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4938    1.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3760    2.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491    0.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3188    1.3387    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3188    2.1637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4938    2.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4832    1.7512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0940    1.6209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9701    2.9114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 11  1  1  0  0  0  0
 11  6  2  0  0  0  0
 11  8  1  0  0  0  0
 12  2  2  0  0  0  0
 12  7  1  0  0  0  0
 13 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16  6  1  0  0  0  0
 13 17  1  6  0  0  0
 14 18  1  6  0  0  0
M  END
> <DATABASE_ID>
CDB000078

> <DATABASE_NAME>
CDB

> <SMILES>
[H]\C1=C(C)\CC[C@@]2([H])[C@]([H])(CC2(C)C)C(=C)CC1

> <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+/m1/s1

> <INCHI_KEY>
NPNUFJAVOOONJE-FGHOCRGKSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.357

> <EXACT_MASS>
204.187800773

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
25.960767534706438

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB000078

> <GENERIC_NAME>
beta-Caryophyllene

$$$$