Mrv1652303192001523D          

 15 16  0  0  0  0            999 V2000
    3.0899    1.6286   -0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0013   -0.1534    1.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8608   -2.9516    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1776    2.7178   -1.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708   -2.1525    0.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7102    0.7360   -1.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4162   -1.3578    0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9126   -0.4513   -0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4318    0.9581    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8154    0.5660    0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9834   -1.8130    0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8900    1.6452   -0.3397 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4381    0.0772    0.6598 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5074   -0.6204    0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9936    0.7358    0.4349 C   0  0  1  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
 12  4  1  6  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
 15  9  1  6  0  0  0
 13 10  1  6  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000716

> <DATABASE_NAME>
CDB

> <SMILES>
C[C@H]1CCC2=C(C)CC[C@H](C[C@@H]12)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/h12-13,15H,1,5-9H2,2-4H3/t12-,13+,15-/m0/s1

> <INCHI_KEY>
YHAJBLWYOIUHHM-GUTXKFCHSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.357

> <EXACT_MASS>
204.187800773

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
26.25049926737148

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,3aS,5R)-3,8-dimethyl-5-(prop-1-en-2-yl)-1,2,3,3a,4,5,6,7-octahydroazulene

> <ALOGPS_LOGP>
5.61

> <JCHEM_LOGP>
4.462623543333334

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
67.2593

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-bulnesene

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB000716

> <GENERIC_NAME>
Delta-Guaiene

$$$$