
 CHEMBL222715

 55 56  0  0  0  0  0  0  0  0999 V2000
    9.5397   -2.2060    5.4025 C   0  0  0  0  0
    9.6511   -1.2479    4.2275 C   0  0  0  0  0
    8.2796   -0.7294    3.7963 C   0  0  0  0  0
    8.3932    0.1999    2.5859 C   0  0  0  0  0
    7.0144    0.6781    2.1251 C   0  0  0  0  0
    7.0509    1.6106    0.9042 C   0  0  0  0  0
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    6.9657    0.5224   -1.4035 C   0  0  0  0  0
    7.5255   -0.1473   -2.6246 C   0  0  0  0  0
    9.0233   -0.0172   -2.8933 C   0  0  0  0  0
    9.3098   -1.1981   -3.8114 C   0  0  0  0  0
    8.2969   -2.2249   -3.3656 C   0  0  0  0  0
    8.2812   -3.3932   -3.7153 O   0  0  0  0  0
    7.3514   -1.5860   -2.5622 N   0  0  0  0  0
    6.0944   -2.2463   -2.2265 C   0  0  0  0  0
    5.0589   -2.1555   -3.3501 C   0  0  0  0  0
    3.7698   -2.8443   -2.9753 C   0  0  0  0  0
    2.7126   -2.1185   -2.4101 C   0  0  0  0  0
    1.5249   -2.7619   -2.0509 C   0  0  0  0  0
    1.3853   -4.1403   -2.2483 C   0  0  0  0  0
    2.4437   -4.8712   -2.7997 C   0  0  0  0  0
    3.6287   -4.2261   -3.1616 C   0  0  0  0  0
    0.1426   -4.8641   -1.8893 C   0  0  0  0  0
   -0.0154   -6.0703   -1.9157 O   0  0  0  0  0
   -0.8581   -4.0378   -1.5358 O   0  0  0  0  0
    5.7268    2.0632    0.6314 O   0  0  0  0  0
   10.5318   -2.5634    5.6954 H   0  0  0  0  0
    8.9291   -3.0765    5.1415 H   0  0  0  0  0
    9.0852   -1.7144    6.2684 H   0  0  0  0  0
   10.1349   -1.7642    3.3901 H   0  0  0  0  0
   10.2962   -0.4067    4.5064 H   0  0  0  0  0
    7.8073   -0.1950    4.6294 H   0  0  0  0  0
    7.6304   -1.5777    3.5465 H   0  0  0  0  0
    8.8968   -0.3390    1.7757 H   0  0  0  0  0
    9.0172    1.0651    2.8395 H   0  0  0  0  0
    6.5129    1.2007    2.9506 H   0  0  0  0  0
    6.3794   -0.1905    1.9026 H   0  0  0  0  0
    7.6450    2.5016    1.1357 H   0  0  0  0  0
    8.7133    0.8189   -0.2708 H   0  0  0  0  0
    5.8886    0.6750   -1.4386 H   0  0  0  0  0
    6.9789    0.2160   -3.5053 H   0  0  0  0  0
    9.6215   -0.1390   -1.9832 H   0  0  0  0  0
    9.2904    0.9413   -3.3477 H   0  0  0  0  0
    9.1211   -0.9479   -4.8595 H   0  0  0  0  0
   10.3282   -1.5730   -3.6859 H   0  0  0  0  0
    5.7085   -1.8228   -1.2931 H   0  0  0  0  0
    6.3181   -3.3006   -2.0210 H   0  0  0  0  0
    5.4543   -2.5998   -4.2726 H   0  0  0  0  0
    4.8546   -1.1056   -3.5950 H   0  0  0  0  0
    2.8033   -1.0464   -2.2487 H   0  0  0  0  0
    0.7153   -2.1795   -1.6175 H   0  0  0  0  0
    2.3488   -5.9443   -2.9537 H   0  0  0  0  0
    4.4422   -4.8093   -3.5910 H   0  0  0  0  0
   -1.6077   -4.6437   -1.3587 H   0  0  0  0  0
    5.1397    1.2917    0.6908 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6 26  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
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 11 12  1  0  0  0
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 11 45  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
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 26 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL222715

>  <PubChem CID>
10291963

>  <Formula>
C21H29NO4

>  <Molecular Weight>
359.466000

>  <IUPAC Name>
4-[2-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCC(C=CC1CCC(=O)N1CCC2=CC=C(C=C2)C(=O)O)O

>  <Isomeric SMILES>
CCCCC[C@@H](/C=C/[C@H]1CCC(=O)N1CCC2=CC=C(C=C2)C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C21H29NO4/c1-2-3-4-5-19(23)12-10-18-11-13-20(24)22(18)15-14-16-6-8-17(9-7-16)21(25)26/h6-10,12,18-19,23H,2-5,11,13-15H2,1H3,(H,25,26)/b12-10+/t18-,19-/m0/s1

>  <InChI Key>
JDFLTRXXHVSTHR-OCSRFSMESA-N

