Mrv1652306242018332D          

 18 19  0  0  1  0            999 V2000
    3.4036    3.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5208    3.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2027    0.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7017    3.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906    1.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717    1.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5485    1.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566    1.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863    2.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7050    3.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863    0.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566    2.4686    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1906    2.5444    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7413    1.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413    2.2136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5400    3.0519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0104    2.4520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4846    1.8557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  1  2  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  5  1  0  0  0  0
 12  4  1  1  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  1  0  0  0
 14  8  1  0  0  0  0
 14 11  2  0  0  0  0
 15  9  1  0  0  0  0
 15 12  1  0  0  0  0
 15 14  1  0  0  0  0
 12 16  1  6  0  0  0
 13 17  1  6  0  0  0
 15 18  1  1  0  0  0
M  END
> <DATABASE_ID>
CDB000552

> <DATABASE_NAME>
CDB

> <SMILES>
[H][C@@]1(C)CCC2=C(C)CC[C@@]([H])(C[C@@]12[H])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+/m1/s1

> <INCHI_KEY>
YHAJBLWYOIUHHM-IPYPFGDCSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.357

> <EXACT_MASS>
204.187800773

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
26.2639672003638

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB000552

> <GENERIC_NAME>
alpha-Bulnescene

$$$$