Mrv1909 12102015252D          

 17 17  0  0  0  0            999 V2000
    0.0145   -0.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0145   -1.4479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7267   -1.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4387   -1.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4387   -0.6229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7267   -0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7022   -1.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1480   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7267    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0062    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033    1.8564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7069    0.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1439    0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8607    1.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  2  1  0  0  0  0
  2  7  1  1  0  0  0
  6 11  1  1  0  0  0
  1  6  1  0  0  0  0
 11 12  1  0  0  0  0
  5  8  1  6  0  0  0
 12 13  2  0  0  0  0
  2  3  1  0  0  0  0
 12 14  1  0  0  0  0
  8  9  1  0  0  0  0
 14 15  1  0  0  0  0
  3  4  1  0  0  0  0
 15 16  1  0  0  0  0
  8 10  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15983

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB15983

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Menglytate

> <SYNONYMS>
Menglitato; Menglytate; Menglytatum; Menthol ethylglycolate

$$$$