Mrv1652303192001463D          

 15 16  0  0  0  0            999 V2000
    1.8631    1.8593   -3.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2065    0.6778   -1.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6381    1.1739    2.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2736   -2.9070    0.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4442    2.0093    0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0677   -2.4853    0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9416    1.8638   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0914   -1.3266    1.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4412   -0.2618   -1.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9278    1.2725   -2.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7841    0.7985    1.4403 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6251   -2.3505   -0.1606 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7490    1.1757   -1.3353 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4767   -0.2133    0.5558 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4593   -0.8547   -0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000611

> <DATABASE_NAME>
CDB

> <SMILES>
C[C@H]1CC[C@H]2[C@H](C)CC[C@H](C=C12)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h9,11-14H,1,5-8H2,2-4H3/t11-,12+,13-,14+/m1/s1

> <INCHI_KEY>
DUYRYUZIBGFLDD-RQJABVFESA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.357

> <EXACT_MASS>
204.187800773

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
26.271528481121017

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.73

> <JCHEM_LOGP>
4.506281368000001

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
67.52590000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.51e-03 g/l

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

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB000611

> <GENERIC_NAME>
gamma-Gurjunene

$$$$