
 CHEMBL440338

 61 60  0  0  0  0  0  0  0  0999 V2000
   11.2781   -1.6706    5.7359 C   0  0  0  0  0
   11.2005   -0.8598    4.4525 C   0  0  0  0  0
    9.7681   -0.4169    4.1549 C   0  0  0  0  0
    9.6915    0.3626    2.8403 C   0  0  0  0  0
    8.2539    0.7860    2.5297 C   0  0  0  0  0
    8.1043    1.5710    1.2169 C   0  0  0  0  0
    8.4652    0.7552    0.0024 C   0  0  0  0  0
    7.6377    0.3377   -0.9688 C   0  0  0  0  0
    8.0914   -0.4659   -2.0802 C   0  0  0  0  0
    7.2630   -0.9424   -3.0206 C   0  0  0  0  0
    7.7173   -1.7852   -4.1782 C   0  0  0  0  0
    7.1158   -3.1903   -4.1114 C   0  0  0  0  0
    7.5500   -4.0335   -5.3114 C   0  0  0  0  0
    6.9355   -5.4330   -5.2626 C   0  0  0  0  0
    7.3222   -6.2483   -6.4973 C   0  0  0  0  0
    6.6475   -7.6197   -6.4938 C   0  0  0  0  0
    6.9835   -8.4047   -7.7597 C   0  0  0  0  0
    6.0614   -9.5925   -7.9224 C   0  0  0  0  0
    6.3931  -10.7229   -7.5693 O   0  0  0  0  0
    4.8117   -9.3962   -8.4361 N   0  0  0  0  0
    4.2722   -8.1969   -9.0485 C   0  0  0  0  0
    4.5811   -8.1071  -10.5430 C   0  0  0  0  0
    4.0385   -6.9125  -11.0934 O   0  0  0  0  0
    6.7604    2.0370    1.1246 O   0  0  0  0  0
   12.3120   -1.9709    5.9320 H   0  0  0  0  0
   10.6693   -2.5775    5.6635 H   0  0  0  0  0
   10.9250   -1.0865    6.5915 H   0  0  0  0  0
   11.5838   -1.4653    3.6229 H   0  0  0  0  0
   11.8503    0.0187    4.5401 H   0  0  0  0  0
    9.3957    0.2063    4.9769 H   0  0  0  0  0
    9.1171   -1.2979    4.0960 H   0  0  0  0  0
   10.0840   -0.2679    2.0351 H   0  0  0  0  0
   10.3308    1.2516    2.8992 H   0  0  0  0  0
    7.8699    1.4028    3.3530 H   0  0  0  0  0
    7.6048   -0.0998    2.5026 H   0  0  0  0  0
    8.7452    2.4593    1.2424 H   0  0  0  0  0
    9.5207    0.4987   -0.0703 H   0  0  0  0  0
    6.5815    0.5944   -0.9393 H   0  0  0  0  0
    9.1546   -0.6935   -2.1347 H   0  0  0  0  0
    6.1987   -0.7210   -2.9750 H   0  0  0  0  0
    8.8120   -1.8544   -4.2035 H   0  0  0  0  0
    7.4096   -1.2908   -5.1074 H   0  0  0  0  0
    6.0205   -3.1249   -4.0873 H   0  0  0  0  0
    7.4279   -3.6849   -3.1829 H   0  0  0  0  0
    8.6436   -4.1129   -5.3314 H   0  0  0  0  0
    7.2451   -3.5315   -6.2378 H   0  0  0  0  0
    5.8433   -5.3507   -5.2052 H   0  0  0  0  0
    7.2690   -5.9534   -4.3567 H   0  0  0  0  0
    8.4113   -6.3713   -6.5356 H   0  0  0  0  0
    7.0262   -5.7004   -7.4004 H   0  0  0  0  0
    5.5633   -7.4933   -6.3935 H   0  0  0  0  0
    6.9704   -8.1932   -5.6158 H   0  0  0  0  0
    8.0155   -8.7726   -7.7149 H   0  0  0  0  0
    6.9243   -7.7735   -8.6520 H   0  0  0  0  0
    4.2769  -10.2548   -8.5064 H   0  0  0  0  0
    4.6455   -7.3051   -8.5375 H   0  0  0  0  0
    3.1871   -8.2121   -8.8942 H   0  0  0  0  0
    4.1670   -8.9642  -11.0845 H   0  0  0  0  0
    5.6617   -8.0974  -10.7169 H   0  0  0  0  0
    3.0694   -6.9989  -11.0947 H   0  0  0  0  0
    6.1808    1.2664    1.2439 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6 24  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  9 10  2  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
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 20 21  1  0  0  0
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 21 22  1  0  0  0
 21 56  1  0  0  0
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 22 23  1  0  0  0
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 23 60  1  0  0  0
 24 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL440338

>  <PubChem CID>
44348037

>  <Formula>
C20H37NO3

>  <Molecular Weight>
339.520000

>  <IUPAC Name>
(9Z,11E,13S)-13-hydroxy-N-(2-hydroxyethyl)octadeca-9,11-dienamide

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCCC(C=CC=CCCCCCCCC(=O)NCCO)O

>  <Isomeric SMILES>
CCCCC[C@@H](/C=C/C=C\CCCCCCCC(=O)NCCO)O

>  <InChI Std. ID>
InChI=1S/C20H37NO3/c1-2-3-11-14-19(23)15-12-9-7-5-4-6-8-10-13-16-20(24)21-17-18-22/h7,9,12,15,19,22-23H,2-6,8,10-11,13-14,16-18H2,1H3,(H,21,24)/b9-7-,15-12+/t19-/m0/s1

>  <InChI Key>
GBQSRUAXKWJYGA-RKMLUMNZSA-N

