
 CHEMBL42027

 57 57  0  0  0  0  0  0  0  0999 V2000
    9.6895   -2.3420    5.3886 C   0  0  0  0  0
    9.7858   -1.3656    4.2272 C   0  0  0  0  0
    8.4092   -0.8411    3.8207 C   0  0  0  0  0
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    7.1440    1.5083    0.9500 C   0  0  0  0  0
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    7.0308    0.4055   -1.3532 C   0  0  0  0  0
    7.5802   -0.2831   -2.5710 C   0  0  0  0  0
    9.0927   -0.2477   -2.7854 C   0  0  0  0  0
    9.3419   -1.4425   -3.6937 C   0  0  0  0  0
    8.2561   -2.4068   -3.2840 C   0  0  0  0  0
    8.1979   -3.5776   -3.6269 O   0  0  0  0  0
    7.3091   -1.7089   -2.5327 N   0  0  0  0  0
    5.9914   -2.2835   -2.2968 C   0  0  0  0  0
    5.0676   -2.1359   -3.5068 C   0  0  0  0  0
    3.7154   -2.8072   -3.2631 C   0  0  0  0  0
    2.8352   -2.7436   -4.5126 C   0  0  0  0  0
    1.4808   -3.4120   -4.2786 C   0  0  0  0  0
    0.6305   -3.3913   -5.5424 C   0  0  0  0  0
   -0.6978   -4.0448   -5.2942 C   0  0  0  0  0
   -0.9495   -5.2330   -5.3985 O   0  0  0  0  0
   -1.6379   -3.1739   -4.8816 O   0  0  0  0  0
    5.8181    1.9628    0.6949 O   0  0  0  0  0
   10.6855   -2.7025    5.6642 H   0  0  0  0  0
    9.0771   -3.2093    5.1212 H   0  0  0  0  0
    9.2446   -1.8644    6.2672 H   0  0  0  0  0
   10.2597   -1.8694    3.3762 H   0  0  0  0  0
   10.4344   -0.5288    4.5106 H   0  0  0  0  0
    7.9497   -0.3135    4.6651 H   0  0  0  0  0
    7.7551   -1.6861    3.5724 H   0  0  0  0  0
    9.0013   -0.4350    1.7970 H   0  0  0  0  0
    9.1349    0.9614    2.8690 H   0  0  0  0  0
    6.6373    1.1088    3.0070 H   0  0  0  0  0
    6.4809   -0.2853    1.9664 H   0  0  0  0  0
    7.7447    2.3984    1.1687 H   0  0  0  0  0
    8.7880    0.7031   -0.2358 H   0  0  0  0  0
    5.9555    0.5688   -1.3855 H   0  0  0  0  0
    7.0878    0.1271   -3.4626 H   0  0  0  0  0
    9.6491   -0.4088   -1.8549 H   0  0  0  0  0
    9.4358    0.6936   -3.2255 H   0  0  0  0  0
    9.2050   -1.1822   -4.7475 H   0  0  0  0  0
   10.3321   -1.8752   -3.5337 H   0  0  0  0  0
    5.5511   -1.8262   -1.4051 H   0  0  0  0  0
    6.1279   -3.3492   -2.0761 H   0  0  0  0  0
    5.5440   -2.5792   -4.3900 H   0  0  0  0  0
    4.9156   -1.0736   -3.7323 H   0  0  0  0  0
    3.2073   -2.3157   -2.4246 H   0  0  0  0  0
    3.8697   -3.8552   -2.9792 H   0  0  0  0  0
    3.3489   -3.2392   -5.3457 H   0  0  0  0  0
    2.6835   -1.6969   -4.8033 H   0  0  0  0  0
    0.9510   -2.9004   -3.4655 H   0  0  0  0  0
    1.6281   -4.4488   -3.9518 H   0  0  0  0  0
    1.1234   -3.9293   -6.3602 H   0  0  0  0  0
    0.4659   -2.3672   -5.8965 H   0  0  0  0  0
   -2.4317   -3.7316   -4.7415 H   0  0  0  0  0
    5.2355    1.1865    0.7280 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 14  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
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 11 43  1  0  0  0
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 14 15  1  0  0  0
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 20 21  1  0  0  0
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 23 56  1  0  0  0
 24 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL42027

>  <PubChem CID>
44289922

>  <Formula>
C19H33NO4

>  <Molecular Weight>
339.476000

>  <IUPAC Name>
7-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCC(C=CC1CCC(=O)N1CCCCCCC(=O)O)O

>  <Isomeric SMILES>
CCCCC[C@@H](/C=C/[C@H]1CCC(=O)N1CCCCCCC(=O)O)O

>  <InChI Std. ID>
InChI=1S/C19H33NO4/c1-2-3-6-9-17(21)13-11-16-12-14-18(22)20(16)15-8-5-4-7-10-19(23)24/h11,13,16-17,21H,2-10,12,14-15H2,1H3,(H,23,24)/b13-11+/t16-,17-/m0/s1

>  <InChI Key>
XOPMUDZOEKPBQZ-NSNJOPQOSA-N

