
 CHEMBL460307

 72 72  0  0  0  0  0  0  0  0999 V2000
   14.4412    2.4482    8.7311 C   0  0  0  0  0
   14.0066    3.7520    8.0710 C   0  0  0  0  0
   13.0563    4.5424    8.9840 C   0  0  0  0  0
   12.6090    5.7224    8.3192 O   0  0  0  0  0
   15.1741    4.5751    7.7356 N   0  0  0  0  0
   15.9661    4.4980    6.6259 C   0  0  0  0  0
   17.0288    5.1164    6.6065 O   0  0  0  0  0
   15.4907    3.6902    5.4385 C   0  0  0  0  0
   14.3985    4.4267    4.6690 C   0  0  0  0  0
   13.6296    3.4759    3.7519 C   0  0  0  0  0
   12.4888    4.1904    3.0909 C   0  0  0  0  0
   12.4961    4.5649    1.8025 C   0  0  0  0  0
   11.3931    5.3339    1.1383 C   0  0  0  0  0
   11.7899    6.7711    0.9719 C   0  0  0  0  0
   12.2318    7.3032   -0.1789 C   0  0  0  0  0
   12.6766    8.7270   -0.3341 C   0  0  0  0  0
   14.1686    8.8063   -0.4657 C   0  0  0  0  0
   14.8139    9.0383   -1.6216 C   0  0  0  0  0
   16.3063    9.0980   -1.7608 C   0  0  0  0  0
   16.8328    7.8419   -2.3903 C   0  0  0  0  0
   17.2558    7.7444   -3.6608 C   0  0  0  0  0
   17.7675    6.4687   -4.2661 C   0  0  0  0  0
   16.7220    5.8398   -5.1883 C   0  0  0  0  0
   17.2315    4.5318   -5.7958 C   0  0  0  0  0
   16.1574    3.8682   -6.6602 C   0  0  0  0  0
   16.6503    2.5794   -7.2684 C   0  0  0  0  0
   16.5336    1.3719   -6.5671 C   0  0  0  0  0
   17.0065    0.1824   -7.1234 C   0  0  0  0  0
   17.6039    0.1897   -8.3825 C   0  0  0  0  0
   17.7308    1.3865   -9.0853 C   0  0  0  0  0
   17.2588    2.5770   -8.5305 C   0  0  0  0  0
   15.1098    1.8785    8.0748 H   0  0  0  0  0
   13.5755    1.8193    8.9561 H   0  0  0  0  0
   14.9805    2.6378    9.6639 H   0  0  0  0  0
   13.4745    3.5187    7.1445 H   0  0  0  0  0
   13.5522    4.8448    9.9126 H   0  0  0  0  0
   12.1746    3.9472    9.2402 H   0  0  0  0  0
   13.3967    6.1315    7.9133 H   0  0  0  0  0
   15.6304    5.0803    8.4886 H   0  0  0  0  0
   15.1498    2.7102    5.7880 H   0  0  0  0  0
   16.3493    3.4980    4.7836 H   0  0  0  0  0
   14.8586    5.2285    4.0761 H   0  0  0  0  0
   13.7031    4.9255    5.3547 H   0  0  0  0  0
   13.2216    2.6376    4.3294 H   0  0  0  0  0
   14.3100    3.0459    3.0074 H   0  0  0  0  0
   11.6336    4.4339    3.7188 H   0  0  0  0  0
   13.3619    4.3419    1.1811 H   0  0  0  0  0
   10.4668    5.2864    1.7229 H   0  0  0  0  0
   11.1702    4.8690    0.1703 H   0  0  0  0  0
   11.7369    7.3886    1.8668 H   0  0  0  0  0
   12.3088    6.6780   -1.0659 H   0  0  0  0  0
   12.3671    9.3353    0.5247 H   0  0  0  0  0
   12.1787    9.1576   -1.2114 H   0  0  0  0  0
   14.7403    8.6427    0.4464 H   0  0  0  0  0
   14.2424    9.1798   -2.5366 H   0  0  0  0  0
   16.7892    9.2316   -0.7851 H   0  0  0  0  0
   16.5696    9.9795   -2.3571 H   0  0  0  0  0
   16.8490    6.9622   -1.7493 H   0  0  0  0  0
   17.2272    8.6169   -4.3101 H   0  0  0  0  0
   18.0447    5.7556   -3.4799 H   0  0  0  0  0
   18.6838    6.6890   -4.8266 H   0  0  0  0  0
   16.4612    6.5406   -5.9915 H   0  0  0  0  0
   15.8022    5.6445   -4.6224 H   0  0  0  0  0
   17.5366    3.8479   -4.9936 H   0  0  0  0  0
   18.1269    4.7319   -6.3979 H   0  0  0  0  0
   15.8379    4.5508   -7.4578 H   0  0  0  0  0
   15.2606    3.6653   -6.0604 H   0  0  0  0  0
   16.0737    1.3521   -5.5817 H   0  0  0  0  0
   16.9102   -0.7498   -6.5733 H   0  0  0  0  0
   17.9723   -0.7364   -8.8150 H   0  0  0  0  0
   18.1995    1.3935  -10.0661 H   0  0  0  0  0
   17.3689    3.5040   -9.0884 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  5  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
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 18 19  1  0  0  0
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 20 21  2  0  0  0
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 22 23  1  0  0  0
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 24 25  1  0  0  0
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 25 26  1  0  0  0
 25 66  1  0  0  0
 25 67  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 68  1  0  0  0
 28 29  2  0  0  0
 28 69  1  0  0  0
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 30 31  2  0  0  0
 30 71  1  0  0  0
 31 72  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL460307

>  <PubChem CID>
44563678

>  <Formula>
C28H41NO2

>  <Molecular Weight>
423.641000

>  <IUPAC Name>
(5Z,8Z,11Z,14Z)-N-[(2R)-1-hydroxypropan-2-yl]-19-phenylnonadeca-5,8,11,14-tetraenamide

>  <XlogP>
6.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC(CO)NC(=O)CCCC=CCC=CCC=CCC=CCCCCC1=CC=CC=C1

>  <Isomeric SMILES>
C[C@H](CO)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC1=CC=CC=C1

>  <InChI Std. ID>
InChI=1S/C28H41NO2/c1-26(25-30)29-28(31)24-20-15-13-11-9-7-5-3-2-4-6-8-10-12-14-17-21-27-22-18-16-19-23-27/h2,4-5,7-8,10-11,13,16,18-19,22-23,26,30H,3,6,9,12,14-15,17,20-21,24-25H2,1H3,(H,29,31)/b4-2-,7-5-,10-8-,13-11-/t26-/m1/s1

>  <InChI Key>
BFHZIJQQMQWEIY-VQMWNABPSA-N

