19100
  -OEChem-10261720143D

 32 32  0     1  0  0  0  0  0999 V2000
    0.4121    2.2452    0.2497 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5851    0.9789    0.3670 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4761   -0.1688    0.3734 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2041    1.0610   -0.2503 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2470   -1.4585   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4138   -0.1838   -0.3358 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6981    1.1056    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7365   -1.4051    0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9557   -0.2445   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8917   -0.1278    0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -0.4275   -1.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6483   -1.3748    0.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4159   -0.0563    1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1069    1.0743   -1.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1739   -2.3296    0.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1696   -1.6442   -1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3516   -0.2791   -1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1527    1.9714   -0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8323    1.2847    1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2195   -2.3244   -0.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8620   -1.3798    1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4109   -1.0359   -0.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0202   -0.0322    1.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3834    0.7271   -0.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1823   -0.4244   -1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165   -1.3732   -1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6953    0.3994   -2.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4749   -1.2921    1.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7353   -1.3181    0.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334   -2.3685    0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3092    2.2527    1.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5193    0.9353    0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 31  1  0  0  0  0
  2  9  1  0  0  0  0
  2 32  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 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01828

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@@H]1CC[C@H]([C@H](O)C1)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3/t7-,8-,9-/m1/s1

> <INCHI_KEY>
LMXFTMYMHGYJEI-IWSPIJDZSA-N

> <FORMULA>
C10H20O2

> <MOLECULAR_WEIGHT>
172.268

> <EXACT_MASS>
172.146329884

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
20.48174324910373

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,5R)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
1.2347151889999997

> <ALOGPS_LOGS>
-1.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.323946312014908

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.614339722218403

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8041647266131493

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
49.182599999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4-menthane-3,8-diol

> <JCHEM_VEBER_RULE>
0

$$$$