Mrv1909 10022018382D          

 14 14  0  0  0  0            999 V2000
   -0.3572   -0.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0716   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -1.6499    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3572   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.8249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3572    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.8249    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
  1  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 11  1  1  0  0  0
  6 12  1  6  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11174

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB11174

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(l-menthoxy)ethanol

> <PRODUCTS>
Pain Goodbye Aqueous Patch

> <INTERNATIONAL_BRANDS>
Coolact5

$$$$