Mrv0541 02241219342D          

 16 17  0  0  0  0            999 V2000
   -0.6598    0.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1653    0.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4848    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7416   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7416   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6598   -1.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7423   -0.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4848   -0.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021    2.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7416    1.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0827   -2.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  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
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB014799

> <DATABASE_NAME>
foodb

> <SMILES>
CC1CC(=O)C=C2CCC(CC12C)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3

> <INCHI_KEY>
WTOYNNBCKUYIKC-UHFFFAOYSA-N

> <FORMULA>
C15H22O

> <MOLECULAR_WEIGHT>
218.3346

> <EXACT_MASS>
218.167065326

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
26.102186863981856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,4a-dimethyl-6-(prop-1-en-2-yl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-one

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
3.699836812666668

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.911701752706282

> <JCHEM_PKA_STRONGEST_BASIC>
-4.825729591983798

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
68.0705

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nootkatone

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB014799

> <GENERIC_NAME>
Nootkatone

$$$$