
 CHEMBL460306

 75 75  0  0  0  0  0  0  0  0999 V2000
   13.3527    3.5082    9.5722 C   0  0  0  0  0
   12.8779    4.6824    8.7233 C   0  0  0  0  0
   11.7500    5.4519    9.4267 C   0  0  0  0  0
   11.2734    6.4987    8.5833 O   0  0  0  0  0
   13.9950    5.5889    8.4305 N   0  0  0  0  0
   14.9245    5.4801    7.4349 C   0  0  0  0  0
   15.9266    6.1921    7.4735 O   0  0  0  0  0
   14.6648    4.5256    6.2913 C   0  0  0  0  0
   13.6374    5.0994    5.3197 C   0  0  0  0  0
   13.0797    4.0169    4.3960 C   0  0  0  0  0
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   12.2863    7.2744   -0.1293 C   0  0  0  0  0
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   16.2917    0.1025   -8.2442 C   0  0  0  0  0
   15.2597   -0.6608   -7.7012 C   0  0  0  0  0
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   15.9387    0.0054   -5.4801 C   0  0  0  0  0
   14.1476    2.9515    9.0649 H   0  0  0  0  0
   12.5298    2.8142    9.7719 H   0  0  0  0  0
   13.7534    3.8508   10.5325 H   0  0  0  0  0
   12.4906    4.2999    7.7743 H   0  0  0  0  0
   12.0951    5.9021   10.3635 H   0  0  0  0  0
   10.9063    4.7914    9.6504 H   0  0  0  0  0
   12.0606    6.9512    8.2261 H   0  0  0  0  0
   14.3101    6.2050    9.1731 H   0  0  0  0  0
   14.3461    3.5587    6.6931 H   0  0  0  0  0
   15.6132    4.3421    5.7725 H   0  0  0  0  0
   14.1138    5.8909    4.7256 H   0  0  0  0  0
   12.8152    5.5846    5.8597 H   0  0  0  0  0
   12.6182    3.2163    4.9862 H   0  0  0  0  0
   13.8958    3.5592    3.8239 H   0  0  0  0  0
   11.0895    4.8728    3.9338 H   0  0  0  0  0
   13.2025    4.5503    1.7277 H   0  0  0  0  0
   10.2398    5.4378    1.6849 H   0  0  0  0  0
   11.1932    4.8675    0.3263 H   0  0  0  0  0
   11.4138    7.5925    1.7611 H   0  0  0  0  0
   12.5382    6.5464   -0.8978 H   0  0  0  0  0
   12.2499    9.3843    0.3065 H   0  0  0  0  0
   12.4426    8.9767   -1.3897 H   0  0  0  0  0
   14.5867    8.7882    0.8309 H   0  0  0  0  0
   14.7513    8.8464   -2.2355 H   0  0  0  0  0
   16.8568    9.2542   -0.0106 H   0  0  0  0  0
   16.9967    9.7090   -1.6999 H   0  0  0  0  0
   17.0668    6.8448   -0.5330 H   0  0  0  0  0
   18.0784    8.0476   -3.1729 H   0  0  0  0  0
   18.5793    5.3681   -1.7161 H   0  0  0  0  0
   19.5466    6.0607   -3.0121 H   0  0  0  0  0
   17.6557    5.7195   -4.6237 H   0  0  0  0  0
   16.6483    5.0913   -3.3198 H   0  0  0  0  0
   18.3164    3.2301   -2.9600 H   0  0  0  0  0
   19.2571    3.8376   -4.3253 H   0  0  0  0  0
   17.2730    3.5108   -5.8285 H   0  0  0  0  0
   16.3340    2.9199   -4.4614 H   0  0  0  0  0
   18.0029    1.0365   -4.1540 H   0  0  0  0  0
   18.8956    1.6125   -5.5479 H   0  0  0  0  0
   17.9455    1.4142   -7.8440 H   0  0  0  0  0
   16.4277    0.1438   -9.3216 H   0  0  0  0  0
   14.5919   -1.2156   -8.3546 H   0  0  0  0  0
   14.2758   -1.3004   -5.8956 H   0  0  0  0  0
   15.7843   -0.0358   -4.4043 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
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  2  5  1  0  0  0
  2  3  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL460306

>  <PubChem CID>
44563679

>  <Formula>
C29H43NO2

>  <Molecular Weight>
437.668000

>  <IUPAC Name>
(5Z,8Z,11Z,14Z)-N-[(2R)-1-hydroxypropan-2-yl]-20-phenylicosa-5,8,11,14-tetraenamide

>  <XlogP>
7.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC(CO)NC(=O)CCCC=CCC=CCC=CCC=CCCCCCC1=CC=CC=C1

>  <Isomeric SMILES>
C[C@H](CO)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC1=CC=CC=C1

>  <InChI Std. ID>
InChI=1S/C29H43NO2/c1-27(26-31)30-29(32)25-21-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-18-22-28-23-19-17-20-24-28/h2-3,6-9,12,14,17,19-20,23-24,27,31H,4-5,10-11,13,15-16,18,21-22,25-26H2,1H3,(H,30,32)/b3-2-,8-6-,9-7-,14-12-/t27-/m1/s1

>  <InChI Key>
DFLULNJNYNQBPP-YGMZKKJISA-N

