9831415
  -OEChem-06221812453D

 58 57  0     0  0  0  0  0  0999 V2000
    1.9428   -3.1565    0.3990 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1737   -2.0443   -1.4704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5123   -2.3382   -0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8762   -2.6635   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3773   -2.9137    0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9962   -2.1328   -0.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5533   -0.9248   -0.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1247    0.0454    0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9790   -2.6379   -0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3555    1.4679   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9225    2.2183    0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3835    2.3924   -0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349    0.8083    1.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5425    2.4661    1.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359    1.8383    2.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    2.4932    0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2913   -2.9717   -0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7160    0.8014    2.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7271    1.5525    1.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6058    2.1850   -0.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8636    1.9075   -2.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2735    1.9240   -1.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2313   -3.5982    0.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4396    3.2813   -2.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3842   -1.2526   -0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4547   -2.7456   -1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9356   -2.2942    0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9965   -3.7519    0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4945   -4.0002    0.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4033   -2.4772    1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3696   -2.7734   -1.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3851   -0.6502   -1.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0926   -0.1178    0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7494   -0.1294    1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3722    1.7647   -0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6032    1.2332   -0.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3724    2.9391   -0.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6771    3.3981   -0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1033   -0.1764    1.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3756    0.8895    0.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1069    3.2133    2.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606    2.0708    3.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8482    3.4942    0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5823    2.5981    0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5027   -1.8999   -0.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4237   -3.4493   -1.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923    0.1621    3.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6886    1.4953    2.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6586    2.1960   -0.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1509    1.5255   -1.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172    1.1986   -3.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0666    1.7334   -2.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0977   -3.1420    1.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0195   -4.6666    1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2733   -3.4749    0.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1099    3.6445   -3.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4276    3.2352   -3.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4361    4.0162   -1.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
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  3 25  1  0  0  0  0
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  4  6  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  9  1  0  0  0  0
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  6  7  2  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB08887

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SSQPWTVBQMWLSZ-AAQCHOMXSA-N/SDF?record_type=3d

> <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

$$$$