
 CHEMBL3898394

 66 69  0  0  0  0  0  0  0  0999 V2000
    3.6044   -0.3630    3.5981 C   0  0  0  0  0
    3.8438   -0.2421    2.1210 C   0  0  0  0  0
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    0.7007   -3.0431   -0.6584 H   0  0  0  0  0
    1.2554   -4.6465   -1.1425 H   0  0  0  0  0
    4.5207   -4.8202   -2.4461 H   0  0  0  0  0
    5.6946   -5.3151    0.3253 H   0  0  0  0  0
    6.5210   -4.5708   -1.0514 H   0  0  0  0  0
    6.6862   -7.5911   -2.7524 H   0  0  0  0  0
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    1.5591    3.3915    2.1112 H   0  0  0  0  0
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   -2.1114    2.6293   -1.2857 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  4  5  2  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  6  7  2  0  0  0
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 34 35  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL3898394

>  <PubChem CID>
90015039

>  <Formula>
C27H31ClN2O5

>  <Molecular Weight>
499.004000

>  <IUPAC Name>
3-(4-chlorophenyl)-3-[cyclobutyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl]amino]propanoic acid

>  <XlogP>
1.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C=CC(=C1)CN(C2CCC2)C(CC(=O)O)C3=CC=C(C=C3)Cl)OCCN4C(=O)CCC4=O

>  <Isomeric SMILES>
CC1=C(C=CC(=C1)CN(C2CCC2)C(CC(=O)O)C3=CC=C(C=C3)Cl)OCCN4C(=O)CCC4=O

>  <InChI Std. ID>
InChI=1S/C27H31ClN2O5/c1-18-15-19(5-10-24(18)35-14-13-29-25(31)11-12-26(29)32)17-30(22-3-2-4-22)23(16-27(33)34)20-6-8-21(28)9-7-20/h5-10,15,22-23H,2-4,11-14,16-17H2,1H3,(H,33,34)

>  <InChI Key>
AJOMCHZZJNMEHT-UHFFFAOYSA-N

