Cedrene-beta
  Mrv1652304022019372D          

 17 19  0  0  0  0            999 V2000
   -0.1825   -0.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5870    0.1598    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3517   -0.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7806   -1.1842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4496   -1.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0306    0.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3960    0.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    0.3897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5080   -0.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6735   -1.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2688   -1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6062    1.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4665    1.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423   -0.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2248    0.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9614    0.8855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2954    1.0556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 16  1  6  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  6  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB097249

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]12CC3(CCC1=C)[C@H](C)CC[C@@]3([H])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-DPORPMIOSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.357

> <EXACT_MASS>
204.187800773

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
25.621614071691155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB097249

> <GENERIC_NAME>
Cedrene-beta

$$$$