10219851
  -OEChem-10022014383D

 38 38  0     1  0  0  0  0  0999 V2000
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    4.0035    0.1294    1.1105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8726   -0.7359    0.4155 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1713    0.0857   -0.3585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2882   -0.2058    0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3670    2.1037   -0.3240 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0478    1.5810   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4019    1.2862    0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7883   -2.2228    0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4710    3.5860    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7473   -3.0334    0.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0879   -2.4349   -1.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4783    0.3488   -0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8444   -0.1377   -0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6526   -0.6351    1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0411   -0.0385   -1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0275   -0.7245    0.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5865   -0.3403   -0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5808    1.9975   -1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7099    2.1781   -0.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3471    1.7798    0.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4136    1.6302    0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2676    1.4456    1.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2271   -2.5854    0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567    4.1765   -0.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4747    3.9669   -0.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2650    3.7579    1.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5424   -4.1036    0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6251   -2.7949    1.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7961   -2.8833    0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1091   -2.1696   -1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9841   -3.5026   -1.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4667    1.4175   -0.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6390    0.3723   -0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9342   -1.2188   -0.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8849   -0.1943    1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 38  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
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  6 19  1  0  0  0  0
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  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
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  9 24  1  0  0  0  0
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 14 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11174

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H24O2/c1-9(2)11-5-4-10(3)8-12(11)14-7-6-13/h9-13H,4-8H2,1-3H3/t10-,11+,12-/m1/s1

> <INCHI_KEY>
FVBGFZNFXUIHNC-GRYCIOLGSA-N

> <FORMULA>
C12H24O2

> <MOLECULAR_WEIGHT>
200.322

> <EXACT_MASS>
200.177630013

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.001808839595415419

> <JCHEM_AVERAGE_POLARIZABILITY>
24.70858428390349

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy}ethan-1-ol

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
2.6172976386666673

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.120577679405061

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7460593230282253

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
58.48879999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(1R,2S,5R)-2-isopropyl-5-methylcyclohexyl]oxy}ethanol

> <JCHEM_VEBER_RULE>
1

$$$$