Mrv0541 02241215072D          

 11 12  0  0  0  0            999 V2000
    1.8911   -3.9777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6055   -4.3902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6055   -5.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8911   -5.6277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1766   -5.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1766   -4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8911   -4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8911   -3.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4621   -3.9777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7161   -4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3036   -5.5171    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  4  7  1  1  0  0  0
  1  8  1  1  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB014474

> <DATABASE_NAME>
foodb

> <SMILES>
C[C@H]1[C@@H]2C[C@H](CC1=O)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h6-8H,4-5H2,1-3H3/t6-,7+,8-/m0/s1

> <INCHI_KEY>
MQPHVIPKLRXGDJ-RNJXMRFFSA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.2334

> <EXACT_MASS>
152.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.895586126748995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
2.2839903843333342

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.416966553301062

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
44.5396

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB014474

> <GENERIC_NAME>
(-)-Isopinocamphone

$$$$