
 CHEMBL203780

 57 58  0  0  0  0  0  0  0  0999 V2000
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    3.1238   -1.5308   -5.3807 C   0  0  0  0  0
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    3.5646   -1.4475   -2.3938 O   0  0  0  0  0
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    3.9623    1.0885    2.8859 C   0  0  0  0  0
    4.1843    1.0917    4.4005 C   0  0  0  0  0
    5.6222    1.4756    4.7537 C   0  0  0  0  0
    5.8412    1.4908    6.2613 C   0  0  0  0  0
    7.2586    1.8633    6.5846 C   0  0  0  0  0
    7.6963    2.9918    6.7406 O   0  0  0  0  0
    8.0759    0.7921    6.6530 O   0  0  0  0  0
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   -1.2050   -0.4732   -0.9513 H   0  0  0  0  0
   -1.7663    0.2668    1.9240 H   0  0  0  0  0
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    0.7754   -2.6541   -0.7466 H   0  0  0  0  0
    2.2397   -1.8105   -0.2847 H   0  0  0  0  0
    1.4777    0.0860   -1.8998 H   0  0  0  0  0
    0.2450   -1.0408   -2.4801 H   0  0  0  0  0
    2.0772   -2.6771   -3.0767 H   0  0  0  0  0
    2.4517    0.1480   -4.2567 H   0  0  0  0  0
    1.1734   -0.9520   -4.7397 H   0  0  0  0  0
    1.6737   -2.9646   -6.1105 H   0  0  0  0  0
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    5.5195   -3.1096   -8.0101 H   0  0  0  0  0
    6.3137   -1.2599   -6.5615 H   0  0  0  0  0
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    2.9594    0.1898    0.4543 H   0  0  0  0  0
    2.3339   -0.3358    2.8589 H   0  0  0  0  0
    1.8275    1.3336    3.0795 H   0  0  0  0  0
    4.1791    2.0870    2.4867 H   0  0  0  0  0
    4.6621    0.3910    2.4101 H   0  0  0  0  0
    3.9574    0.0989    4.8086 H   0  0  0  0  0
    3.4915    1.8002    4.8705 H   0  0  0  0  0
    5.8551    2.4644    4.3392 H   0  0  0  0  0
    6.3194    0.7692    4.2857 H   0  0  0  0  0
    5.6154    0.5154    6.7082 H   0  0  0  0  0
    5.1820    2.2181    6.7495 H   0  0  0  0  0
    8.9562    1.1779    6.8451 H   0  0  0  0  0
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  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
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  2 30  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 18  1  0  0  0
  6  7  1  0  0  0
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  7  8  1  0  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
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  9 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL203780

>  <PubChem CID>
9820333

>  <Formula>
C21H31NO4

>  <Molecular Weight>
361.482000

>  <IUPAC Name>
7-[(2S)-2-(3-hydroxy-4-phenylbutyl)-5-oxopyrrolidin-1-yl]heptanoic acid

>  <XlogP>
3.000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC(=O)N(C1CCC(CC2=CC=CC=C2)O)CCCCCCC(=O)O

>  <Isomeric SMILES>
C1CC(=O)N([C@H]1CCC(CC2=CC=CC=C2)O)CCCCCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C21H31NO4/c23-19(16-17-8-4-3-5-9-17)13-11-18-12-14-20(24)22(18)15-7-2-1-6-10-21(25)26/h3-5,8-9,18-19,23H,1-2,6-7,10-16H2,(H,25,26)/t18-,19?/m0/s1

>  <InChI Key>
WMEUGWYECRHASZ-OYKVQYDMSA-N

