
 CHEMBL2036317

 66 68  0  0  0  0  0  0  0  0999 V2000
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  1  6  1  0  0  0
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  1 35  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2036317

>  <PubChem CID>
57893957

>  <Formula>
C26H32N2O5S

>  <Molecular Weight>
484.611000

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

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CC(=O)N(C1C=CC(CC2=CC(=CC=C2)OCC3=CC=NC=C3)O)CCSCCCC(=O)O

>  <Isomeric SMILES>
C1CC(=O)N([C@H]1/C=C/[C@H](CC2=CC(=CC=C2)OCC3=CC=NC=C3)O)CCSCCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C26H32N2O5S/c29-23(17-21-3-1-4-24(18-21)33-19-20-10-12-27-13-11-20)8-6-22-7-9-25(30)28(22)14-16-34-15-2-5-26(31)32/h1,3-4,6,8,10-13,18,22-23,29H,2,5,7,9,14-17,19H2,(H,31,32)/b8-6+/t22-,23+/m0/s1

>  <InChI Key>
RUIWHFGZUWJVMV-JVRPOKLMSA-N

