Mrv1718006221812452D          

 24 23  0  0  0  0            999 V2000
   -0.3572    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  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 22  1  0  0  0  0
 18 19  1  0  0  0  0
 22 20  2  0  0  0  0
 22 21  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08887

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <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/h5-6,8-9,11-12,14-15,17-18H,3-4,7,10,13,16,19-21H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,18-17-

> <INCHI_KEY>
SSQPWTVBQMWLSZ-AAQCHOMXSA-N

> <FORMULA>
C22H34O2

> <MOLECULAR_WEIGHT>
330.5042

> <EXACT_MASS>
330.255880332

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
40.323020437114494

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

> <ALOGPS_LOGP>
6.80

> <JCHEM_LOGP>
6.727951165

> <ALOGPS_LOGS>
-6.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.03224093634593

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
110.5883

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.83e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl eicosapentaenoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08887

> <SECONDARY_ACCESSION_NUMBERS>
DB06291

> <DRUG_GROUPS>
approved; investigational; nutraceutical

> <GENERIC_NAME>
Icosapent ethyl

> <SYNONYMS>
(all-Z)-5,8,11,14,17-Eicosapentaenoic acid ethyl ester; all-cis-ethyl 5,8,11,14,17-icosapentaenoate; cis-Eicosapentaenoic acid ethyl ester; E-EPA; Eicosapentaenoic acid ethyl ester; ethyl (5Z,8Z,11Z,14Z,17Z)-eicosa-5,8,11,14,17-pentaenoate; ethyl (5Z,8Z,11Z,14Z,17Z)-eicosapentaenoate; ethyl (5Z,8Z,11Z,14Z,17Z)-icosapentaenoate; Ethyl (all cis)-5,8,11,14,17-icosapentaenoate; Ethyl all-cis-5,8,11,14,17-icosapentaenoate; Ethyl eicosapentaenoate; Ethyl icosapentate ; ethyl-eicosapentaenoic acid; Ethyl-EPA; Icosapent ethyl; Timnodonic acid ethyl ester

> <PRODUCTS>
Calcium PNV; Icosapent; Icosapent Ethyl; Icosapent ethyl; Vascepa; Vazkepa

> <INTERNATIONAL_BRANDS>
Epadel

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