Mrv1652309272007322D          

 15 17  0  0  0  0            999 V2000
   -2.5588    1.2580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6870    0.4484    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0499   -0.0674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2846    0.2262    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1564    1.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7935    1.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1094    0.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9095    0.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9992   -0.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2263    0.0770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2000    1.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2237    1.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6434   -0.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1268    0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7725   -1.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 10  1  1  0  0  0
  1 11  1  0  0  0  0
  7 12  1  0  0  0  0
  4 13  1  1  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  2  7  1  1  0  0  0
 10  1  1  6  0  0  0
M  END
> <DATABASE_ID>
CDB000063

> <DATABASE_NAME>
CDB

> <SMILES>
CC(C)[C@@H]1CC[C@]2(C)[C@H]3CC=C(C)[C@@H]2[C@@H]13

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3/t11-,12-,13-,14+,15+/m0/s1

> <INCHI_KEY>
VLXDPFLIRFYIME-BTFPBAQTSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.357

> <EXACT_MASS>
204.187800773

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
26.171244674258247

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,6S,7S,8S)-1,3-dimethyl-8-(propan-2-yl)tricyclo[4.4.0.0^{2,7}]dec-3-ene

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
4.0881301626666655

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
65.7679

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,6S,7S,8S)-8-isopropyl-1,3-dimethyltricyclo[4.4.0.0^{2,7}]dec-3-ene

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB000063

> <GENERIC_NAME>
alpha-Copaene

$$$$