Mrv0541 02241216362D          

 15 17  0  0  0  0            999 V2000
    0.5801   -0.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3928   -0.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8572    0.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3347    0.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6250    1.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5801    0.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1158    0.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7543    0.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347   -0.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8704   -0.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1158   -0.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1738   -1.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8572   -0.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8704   -0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5669   -1.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 11  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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB015673

> <DATABASE_NAME>
foodb

> <SMILES>
CC1CCC2=C1CC1CCC2(C)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-10-5-6-13-12(10)9-11-7-8-15(13,4)14(11,2)3/h10-11H,5-9H2,1-4H3

> <INCHI_KEY>
CSKINCSXMLCMAR-UHFFFAOYSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.3511

> <EXACT_MASS>
204.187800768

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.683812034551273

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,5,11,11-tetramethyltricyclo[6.2.1.0²,⁶]undec-2(6)-ene

> <ALOGPS_LOGP>
5.68

> <JCHEM_LOGP>
4.057500361666667

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
65.4278

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,5,11,11-tetramethyltricyclo[6.2.1.0²,⁶]undec-2(6)-ene

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB015673

> <GENERIC_NAME>
beta-Patchoulene

$$$$