
 CHEMBL2036309

 62 64  0  0  0  0  0  0  0  0999 V2000
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    3.8182   -8.3358   -6.9189 H   0  0  0  0  0
    2.3842   -9.9357   -8.1409 H   0  0  0  0  0
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    7.4873    1.6147   -3.7404 H   0  0  0  0  0
   10.8185    1.6095   -3.0044 H   0  0  0  0  0
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  1 34  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2036309

>  <PubChem CID>
57893916

>  <Formula>
C25H30N2O4S

>  <Molecular Weight>
454.585000

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

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CC(=O)N(C1C=CC(CC2=CC=CC(=C2)C3=CC=CC=N3)O)CCSCCCC(=O)O

>  <Isomeric SMILES>
C1CC(=O)N([C@H]1/C=C/[C@H](CC2=CC=CC(=C2)C3=CC=CC=N3)O)CCSCCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C25H30N2O4S/c28-22(18-19-5-3-6-20(17-19)23-7-1-2-13-26-23)11-9-21-10-12-24(29)27(21)14-16-32-15-4-8-25(30)31/h1-3,5-7,9,11,13,17,21-22,28H,4,8,10,12,14-16,18H2,(H,30,31)/b11-9+/t21-,22+/m0/s1

>  <InChI Key>
KPLWANAFZOCKMN-JEUBMUGFSA-N

