Mrv0541 02241221592D          

 11 11  0  0  1  0            999 V2000
    1.6238   -0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9093   -0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1949   -0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9093    0.3750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1949    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1949    1.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9093    2.0250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9093    2.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6238    1.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6238    0.7875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3383    0.3750    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
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  5  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  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB021834

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9-,10-/m1/s1

> <INCHI_KEY>
NOOLISFMXDJSKH-OPRDCNLKSA-N

> <FORMULA>
C10H20O

> <MOLECULAR_WEIGHT>
156.2652

> <EXACT_MASS>
156.151415262

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.45339457260838

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5R)-5-methyl-2-(propan-2-yl)cyclohexan-1-ol

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.6642731470000007

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.54964736878105

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8087842408951696

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
47.4453

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
neoisomenthol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB021834

> <GENERIC_NAME>
(+)-Neoisomenthol

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