825
  Mrv0541 02231215022D          

 11 11  0  0  1  0            999 V2000
    2.0930    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  6  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  1  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00825

> <DATABASE_NAME>
drugbank

> <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>
InChIKey=NOOLISFMXDJSKH-KXUCPTDWSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.69012569770381

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
156.151415262

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H20O

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.6642731470000007

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MASS>
156.2652

> <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>
47.445299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
menthol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00825

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Menthol

> <SYNONYMS>
Levomenthol

$$$$