Mrv1652303202019002D          

 16 18  0  0  0  0            999 V2000
    0.5115    0.4450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2037    0.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0936   -0.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7019   -0.8764    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0995   -0.1138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7209    0.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5265    0.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6969   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4664   -0.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0877   -1.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3091   -1.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5802   -2.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8069   -2.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1185   -1.4598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6198    1.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8140   -0.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  4 14  1  1  0  0  0
  1 15  1  1  0  0  0
  5 16  1  6  0  0  0
 10 16  1  6  0  0  0
M  END
> <DATABASE_ID>
CDB000553

> <DATABASE_NAME>
CDB

> <SMILES>
[H][C@@]12CC[C@@H](C)[C@]11C[C@@H](C(=C)CC1)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h11-13H,1,5-9H2,2-4H3/t11-,12+,13+,15+/m1/s1

> <INCHI_KEY>
DYLPEFGBWGEFBB-OSFYFWSMSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.3511

> <EXACT_MASS>
204.187800768

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
25.65960229581147

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,5S,7S)-2,6,6-trimethyl-8-methylidenetricyclo[5.3.1.0^{1,5}]undecane

> <ALOGPS_LOGP>
4.50

> <JCHEM_LOGP>
4.159091856666667

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
64.6219

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,7S)-2,6,6-trimethyl-8-methylidenetricyclo[5.3.1.0^{1,5}]undecane

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB000553

> <GENERIC_NAME>
alpha-Cedrene

$$$$