
 CHEMBL2036307

 63 65  0  0  0  0  0  0  0  0999 V2000
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  1  6  1  0  0  0
  1  2  1  0  0  0
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  1 34  1  0  0  0
  2  3  1  0  0  0
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  2 36  1  0  0  0
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  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
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  9 40  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2036307

>  <PubChem CID>
10026946

>  <Formula>
C26H31NO4S

>  <Molecular Weight>
453.597000

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

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C26H31NO4S/c28-24(19-20-6-4-9-22(18-20)21-7-2-1-3-8-21)13-11-23-12-14-25(29)27(23)15-17-32-16-5-10-26(30)31/h1-4,6-9,11,13,18,23-24,28H,5,10,12,14-17,19H2,(H,30,31)/b13-11+/t23-,24+/m0/s1

>  <InChI Key>
KKFNXXORVOYZEM-KVKMCETFSA-N

