Mrv1652305271900122D          

 22 21  0  0  0  0            999 V2000
   -0.3708    2.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708    1.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1134    2.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1134    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7733    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7733   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5159   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5159   -1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7733   -2.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309   -1.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708   -2.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708   -1.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1134   -2.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7733   -1.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7733   -0.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1134   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1134    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7733    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7733    1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5159    2.0621    0.0000 O   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 21  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB012441

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C20H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h3-19H2,1-2H3

> <INCHI_KEY>
MVLVMROFTAUDAG-UHFFFAOYSA-N

> <FORMULA>
C20H40O2

> <MOLECULAR_WEIGHT>
312.5304

> <EXACT_MASS>
312.302830524

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
42.7886134347106

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl octadecanoate

> <ALOGPS_LOGP>
8.73

> <JCHEM_LOGP>
7.648422118333334

> <ALOGPS_LOGS>
-7.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032123337017739

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
95.80329999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.87e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl stearate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB012441

> <GENERIC_NAME>
Ethyl stearate

$$$$