165675
  -OEChem-04251815563D

 31 31  0     1  0  0  0  0  0999 V2000
   -0.4171    2.3655    0.4211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7057   -0.0352    0.4282 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0705    1.1566   -0.1560 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1195   -1.3636   -0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1490   -0.2824   -0.3742 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5703    1.0448    0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3769   -1.4665    0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1959    0.0476    0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355   -0.3843   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4003   -0.0067   -1.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9635   -1.0759    0.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6108    0.0010    1.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0502    1.2365   -1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2456   -1.4865   -1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6057   -2.2172    0.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0478   -0.3147   -1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7504    1.1543    1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0910    1.8893   -0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5344   -1.5097    1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7608   -2.4072   -0.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5988    0.9984    0.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8025   -0.3577    1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0573   -1.3188   -0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    0.4446   -0.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1010   -0.9567   -1.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4713    0.0983   -1.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9128    0.8109   -1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7718   -2.0566    0.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0416   -0.8978    0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7267   -1.1245    1.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2880    2.3125    1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11344

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NOOLISFMXDJSKH-AEJSXWLSSA-N/SDF?record_type=3d

> <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-/m0/s1

> <INCHI_KEY>
NOOLISFMXDJSKH-AEJSXWLSSA-N

> <FORMULA>
C10H20O

> <MOLECULAR_WEIGHT>
156.269

> <EXACT_MASS>
156.151415264

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
19.684061023321878

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S)-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>
47.445299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
l-menthol

> <JCHEM_VEBER_RULE>
1

$$$$