Mrv1718001171814202D          

 19 18  0  0  0  0            999 V2000
   -5.7158    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16  2  1  0  0  0  0
 16  3  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  2  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13966

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCCCCC(=O)OC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C17H34O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(18)19-16(2)3/h16H,4-15H2,1-3H3

> <INCHI_KEY>
AXISYYRBXTVTFY-UHFFFAOYSA-N

> <FORMULA>
C17H34O2

> <MOLECULAR_WEIGHT>
270.4507

> <EXACT_MASS>
270.255880332

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
36.048623899540594

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propan-2-yl tetradecanoate

> <ALOGPS_LOGP>
7.02

> <JCHEM_LOGP>
6.286722483

> <ALOGPS_LOGS>
-6.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.040281578838514

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
81.81809999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopropyl myristate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13966

> <DRUG_GROUPS>
approved; experimental

> <GENERIC_NAME>
Isopropyl myristate

> <SYNONYMS>
1-Methylethyl tetradecanoate; Isopropyl myristate; Isopropyl tetradecanoate

> <PRODUCTS>
Resultz; Secol

> <INTERNATIONAL_BRANDS>
Estergel

$$$$