Mrv1652303182021543D          

 15 17  0  0  0  0            999 V2000
   -3.1221   -1.1108    0.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6937   -0.5373   -1.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1495   -2.2973   -1.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6392    1.3582   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2271   -1.3071    1.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7931   -0.3057    2.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1039    1.7753   -0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3087    2.2301   -0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7288    0.0076    0.0309 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6860   -1.2739   -0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4693    0.6639    0.4815 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7463    0.5810    1.4440 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3101   -0.2407    0.6810 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6829   -0.2408   -0.4567 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1998    1.0725    0.0944 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
 15  4  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 15  1  0  0  0  0
 11  9  1  6  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000468

> <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-QRTUWBSPSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.357

> <EXACT_MASS>
204.187800773

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
26.107775865599564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB000468

> <GENERIC_NAME>
alpha-Ylangene

$$$$