Mrv1652303192001303D          

 15 16  0  0  0  0            999 V2000
    3.6967   -1.2141   -0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7594    1.1980   -0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2030    2.8334   -0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5051   -1.0531   -1.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4043   -0.1730    0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8953    1.1521    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1039   -1.3483    1.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3334   -1.1353    0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0191   -1.9168    0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107    0.6557   -0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0328   -0.1112    0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6199    1.4830   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6709   -0.0859    0.5837 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6186    0.4962    0.3116 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1003   -0.9057   -0.0185 C   0  0  1  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
 15  4  1  6  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 14 10  1  6  0  0  0
 13 11  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000318

> <DATABASE_NAME>
CDB

> <SMILES>
CC(=C)[C@@H]1CC[C@@]2(C)CCC=C(C)[C@@H]2C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14+,15-/m1/s1

> <INCHI_KEY>
OZQAPQSEYFAMCY-QLFBSQMISA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.357

> <EXACT_MASS>
204.187800773

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
26.099579508235934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,4aR,8aR)-4a,8-dimethyl-2-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene

> <ALOGPS_LOGP>
5.86

> <JCHEM_LOGP>
4.519309391666669

> <ALOGPS_LOGS>
-4.93

> <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>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-selinene

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB000318

> <GENERIC_NAME>
aplha-selinene

$$$$