Mrv0541 02241220042D          

 11 12  0  0  0  0            999 V2000
   -0.5992    0.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2213    0.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    0.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569   -0.4506    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1576   -0.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569   -1.2756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3415   -1.5305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5964   -2.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8264   -0.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514   -0.8631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3415   -0.1956    0.0000 C   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  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  4 11  1  0  0  0  0
  6  5  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB014960

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)[C@@]12C[C@@H]1[C@H](C)C(=O)C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8+,10-/m0/s1

> <INCHI_KEY>
USMNOWBWPHYOEA-XKSSXDPKSA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.2334

> <EXACT_MASS>
152.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.020405236564976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4S,5R)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
2.2839903843333342

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.422104234360747

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
44.5396

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+)-β-thujone

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB014960

> <GENERIC_NAME>
(+)-3-Thujone

$$$$