68932
  -OEChem-12102010253D

 43 43  0     1  0  0  0  0  0999 V2000
    0.3818   -0.7206    0.1646 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642    0.1712   -1.5350 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933   -0.1290   -0.0688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0136   -0.6142    0.4779 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7925   -0.0250   -0.2472 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2780    0.1958    0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8831    2.2663   -0.2572 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6180    1.4636    0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0949    1.6793    0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2224   -2.0867    0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6943    3.7383    0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3620   -2.6825    0.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4988   -2.2327   -1.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5501   -0.3075   -0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6869   -0.5346    0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0143   -0.3173    0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2670    0.1357    0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -0.5609    1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9017   -0.1218   -1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1327   -0.1596    0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5550    0.1255   -0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0687    2.2063   -1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2177    1.8944   -0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496    1.5852    1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0033    2.2241    0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9748    1.8078    1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3125   -2.6504    0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8495    4.1679   -0.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5879    4.3180   -0.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023    3.8644    1.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3455   -2.3198    0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3768   -3.7720    0.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2365   -2.4741    2.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4309   -1.7626   -1.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6081   -3.2989   -1.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6812   -1.8767   -2.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7337   -1.6015    0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5083    0.0627    1.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8809    0.2691    1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1024   -1.3768    1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1498    0.0047    0.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4071   -0.4327   -0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1886    1.1905   -0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  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
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15983

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H26O3/c1-5-16-9-14(15)17-13-8-11(4)6-7-12(13)10(2)3/h10-13H,5-9H2,1-4H3/t11-,12+,13-/m1/s1

> <INCHI_KEY>
DXGZIMYAPNIRHS-FRRDWIJNSA-N

> <FORMULA>
C14H26O3

> <MOLECULAR_WEIGHT>
242.359

> <EXACT_MASS>
242.188194697

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
6.441950248385129e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
28.46850679910252

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl 2-ethoxyacetate

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
3.2880849696666656

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.190665579664782

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
67.7988

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
menglytate

> <JCHEM_VEBER_RULE>
1

$$$$