
 CHEMBL2036314

 66 69  0  0  0  0  0  0  0  0999 V2000
    1.3585   -1.6963    1.5776 C   0  0  0  0  0
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    0.3989   -9.8324    5.3168 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
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  9 43  1  0  0  0
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 32 33  1  0  0  0
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 33 35  1  0  0  0
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 35 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2036314

>  <PubChem CID>
12002527

>  <Formula>
C28H31NO5S

>  <Molecular Weight>
493.618000

>  <IUPAC Name>
4-[2-[(2R)-2-[(E,3S)-4-[3-(1-benzofuran-2-yl)phenyl]-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CC(=O)N(C1C=CC(CC2=CC=CC(=C2)C3=CC4=CC=CC=C4O3)O)CCSCCCC(=O)O

>  <Isomeric SMILES>
C1CC(=O)N([C@H]1/C=C/[C@H](CC2=CC=CC(=C2)C3=CC4=CC=CC=C4O3)O)CCSCCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C28H31NO5S/c30-24(12-10-23-11-13-27(31)29(23)14-16-35-15-4-9-28(32)33)18-20-5-3-7-21(17-20)26-19-22-6-1-2-8-25(22)34-26/h1-3,5-8,10,12,17,19,23-24,30H,4,9,11,13-16,18H2,(H,32,33)/b12-10+/t23-,24+/m0/s1

>  <InChI Key>
HUUGVAOMPGUWBV-BVTGIUCLSA-N

