
 CHEMBL422633

 77 77  0  0  0  0  0  0  0  0999 V2000
   11.9796   -3.2741   -7.6325 C   0  0  0  0  0
   11.4301   -2.3001   -6.6004 C   0  0  0  0  0
   12.5256   -1.7788   -5.7142 C   0  0  0  0  0
   12.5959   -2.0147   -4.3929 C   0  0  0  0  0
   13.6658   -1.5914   -3.4171 C   0  0  0  0  0
   14.8206   -0.8284   -4.0030 C   0  0  0  0  0
   15.3951    0.2274   -3.4027 C   0  0  0  0  0
   16.5301    1.0211   -3.9871 C   0  0  0  0  0
   16.2861    2.5073   -4.0755 C   0  0  0  0  0
   15.2063    3.1859   -3.6491 C   0  0  0  0  0
   15.0432    4.6749   -3.7241 C   0  0  0  0  0
   15.4508    5.3264   -2.4352 C   0  0  0  0  0
   14.6572    5.4507   -1.3576 C   0  0  0  0  0
   15.1134    6.0826   -0.0754 C   0  0  0  0  0
   13.9894    6.7635    0.6495 C   0  0  0  0  0
   13.7014    8.0703    0.5407 C   0  0  0  0  0
   12.6002    8.7493    1.3064 C   0  0  0  0  0
   13.1168    9.8350    2.2593 C   0  0  0  0  0
   13.6484   11.0757    1.5335 C   0  0  0  0  0
   14.2700   12.1251    2.4663 C   0  0  0  0  0
   13.2620   13.0217    3.1825 C   0  0  0  0  0
   12.5844   12.3667    4.3641 C   0  0  0  0  0
   11.4067   12.0242    4.3262 O   0  0  0  0  0
   13.3846   12.1968    5.4692 N   0  0  0  0  0
   12.9158   11.4831    6.6446 C   0  0  0  0  0
   11.8638   12.2578    7.4492 C   0  0  0  0  0
   11.4375   11.5096    8.6913 C   0  0  0  0  0
   10.6841   10.3310    8.5797 C   0  0  0  0  0
   10.3202    9.6360    9.7246 C   0  0  0  0  0
   10.6856   10.0973   10.9856 C   0  0  0  0  0
   11.4148   11.2724   11.1179 C   0  0  0  0  0
   11.7905   11.9770    9.9687 C   0  0  0  0  0
   10.3052    9.3552   12.0696 O   0  0  0  0  0
    9.5990    8.4825    9.6036 O   0  0  0  0  0
   11.1758   -3.6284   -8.2857 H   0  0  0  0  0
   12.4325   -4.1471   -7.1499 H   0  0  0  0  0
   12.7414   -2.8001   -8.2609 H   0  0  0  0  0
   10.6505   -2.7993   -6.0134 H   0  0  0  0  0
   10.9553   -1.4548   -7.1109 H   0  0  0  0  0
   13.2890   -1.1857   -6.2114 H   0  0  0  0  0
   11.8007   -2.6031   -3.9356 H   0  0  0  0  0
   14.0628   -2.4983   -2.9458 H   0  0  0  0  0
   13.1845   -1.0021   -2.6264 H   0  0  0  0  0
   15.2184   -1.1776   -4.9527 H   0  0  0  0  0
   15.0415    0.5392   -2.4217 H   0  0  0  0  0
   16.7732    0.6568   -4.9927 H   0  0  0  0  0
   17.4195    0.8579   -3.3666 H   0  0  0  0  0
   17.1091    3.0699   -4.5143 H   0  0  0  0  0
   14.3703    2.6595   -3.1953 H   0  0  0  0  0
   13.9988    4.9100   -3.9623 H   0  0  0  0  0
   15.6411    5.0949   -4.5419 H   0  0  0  0  0
   16.4747    5.6917   -2.3921 H   0  0  0  0  0
   13.6460    5.0502   -1.3886 H   0  0  0  0  0
   15.9265    6.7952   -0.2627 H   0  0  0  0  0
   15.5208    5.3050    0.5818 H   0  0  0  0  0
   13.4057    6.1370    1.3211 H   0  0  0  0  0
   14.2766    8.6833   -0.1494 H   0  0  0  0  0
   12.0455    8.0096    1.8979 H   0  0  0  0  0
   11.8839    9.1807    0.5975 H   0  0  0  0  0
   13.8982    9.4186    2.9072 H   0  0  0  0  0
   12.2845   10.1196    2.9080 H   0  0  0  0  0
   12.8493   11.5296    0.9350 H   0  0  0  0  0
   14.4293   10.7693    0.8278 H   0  0  0  0  0
   14.9461   11.6395    3.1788 H   0  0  0  0  0
   14.8932   12.7790    1.8425 H   0  0  0  0  0
   12.4920   13.3775    2.4877 H   0  0  0  0  0
   13.7767   13.9152    3.5570 H   0  0  0  0  0
   14.3576   12.4651    5.4207 H   0  0  0  0  0
   13.7960   11.2813    7.2660 H   0  0  0  0  0
   12.5175   10.5178    6.3116 H   0  0  0  0  0
   10.9732   12.4602    6.8424 H   0  0  0  0  0
   12.2662   13.2420    7.7219 H   0  0  0  0  0
   10.3805    9.9522    7.6067 H   0  0  0  0  0
   11.6983   11.6548   12.0929 H   0  0  0  0  0
   12.3611   12.8972   10.0764 H   0  0  0  0  0
   10.6659    9.7798   12.8666 H   0  0  0  0  0
    9.4563    8.1867   10.5244 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  2  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6  7  2  0  0  0
  6 44  1  0  0  0
  7  8  1  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
  8 46  1  0  0  0
  8 47  1  0  0  0
  9 10  2  0  0  0
  9 48  1  0  0  0
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 12 13  2  0  0  0
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 27 32  1  0  0  0
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 33 76  1  0  0  0
 34 77  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL422633

>  <PubChem CID>
44359386

>  <Formula>
C30H43NO3

>  <Molecular Weight>
465.678000

>  <IUPAC Name>
(7Z,10Z,13Z,16Z,19Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]docosa-7,10,13,16,19-pentaenamide

>  <XlogP>
7.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)NCCC1=CC(=C(C=C1)O)O

>  <Isomeric SMILES>
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)NCCC1=CC(=C(C=C1)O)O

>  <InChI Std. ID>
InChI=1S/C30H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(34)31-25-24-27-22-23-28(32)29(33)26-27/h3-4,6-7,9-10,12-13,15-16,22-23,26,32-33H,2,5,8,11,14,17-21,24-25H2,1H3,(H,31,34)/b4-3-,7-6-,10-9-,13-12-,16-15-

>  <InChI Key>
BCMSGEYBMSABJZ-JLNKQSITSA-N

