Mrv1572004221607032D          

 34 33  0  0  0  0            999 V2000
    2.2836   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7151    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0006    2.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0006   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7151    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7151    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4296    1.5691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0006    1.5691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -3.3809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427   -2.5559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -0.9059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427   -0.0809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572   -2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862   -1.3184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    0.3316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862    1.1566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0006   -0.9059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4296   -0.0809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  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  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24  4  1  0  0  0  0
 24 22  1  0  0  0  0
 25 12  1  0  0  0  0
 26 13  1  0  0  0  0
 27 14  1  0  0  0  0
 28 15  1  0  0  0  0
 29 16  1  0  0  0  0
 30 17  1  0  0  0  0
 31 18  1  0  0  0  0
 32 19  1  0  0  0  0
 33 20  1  0  0  0  0
 34 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM020807

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCCCCCC)=C(/[H])\C(\[H])=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C(\[H])/C(/[H])=C(/[H])C(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C22H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h12-21H,3-11H2,1-2H3/b13-12-,15-14-,17-16-,19-18-,21-20-

> <INCHI_KEY>
DTEMJWLYSQBXEL-FHLCVKDKSA-N

> <FORMULA>
C22H34O2

> <MOLECULAR_WEIGHT>
330.512

> <EXACT_MASS>
330.255880335

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
41.96560232137922

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl (2Z,4Z,6Z,8Z,10Z)-icosa-2,4,6,8,10-pentaenoate

> <ALOGPS_LOGP>
7.30

> <JCHEM_LOGP>
7.321029644666666

> <ALOGPS_LOGS>
-7.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.805580889340405

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
110.565

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.74e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl (2Z,4Z,6Z,8Z,10Z)-icosa-2,4,6,8,10-pentaenoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Eicosapentaenoic acid ethyl ester

> <CAS>
73310-10-8

$$$$