Mrv0541 02241208452D          

 15 16  0  0  0  0            999 V2000
   -1.0721   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946   -0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421    0.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121    0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9071    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4946    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6496   -1.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246   -1.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121   -2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB015337

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)C1=CC2=C(CCC2C)C(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h9-12H,5-8H2,1-4H3

> <INCHI_KEY>
YLPOFTFBOIPYLE-UHFFFAOYSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.3511

> <EXACT_MASS>
204.187800768

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.305620897834075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4-dimethyl-7-(propan-2-yl)-1,2,3,4,5,6-hexahydroazulene

> <ALOGPS_LOGP>
5.65

> <JCHEM_LOGP>
4.404689873

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
68.3318

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-isopropyl-1,4-dimethyl-1,2,3,4,5,6-hexahydroazulene

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB015337

> <GENERIC_NAME>
(4alpha,10alpha)-1(5),6-Guaiadiene

$$$$