
 CHEMBL1957436

 60 63  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1957436

>  <PubChem CID>
57384034

>  <Formula>
C26H25ClN2O4S2

>  <Molecular Weight>
529.066000

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

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CC(=O)N(C1C=CC(CC2=CC=CC(=C2)C3=CC=C(C=C3)Cl)O)CCSC4=NC(=CS4)C(=O)O

>  <Isomeric SMILES>
C1CC(=O)N([C@H]1/C=C/[C@H](CC2=CC=CC(=C2)C3=CC=C(C=C3)Cl)O)CCSC4=NC(=CS4)C(=O)O

>  <InChI Std. ID>
InChI=1S/C26H25ClN2O4S2/c27-20-6-4-18(5-7-20)19-3-1-2-17(14-19)15-22(30)10-8-21-9-11-24(31)29(21)12-13-34-26-28-23(16-35-26)25(32)33/h1-8,10,14,16,21-22,30H,9,11-13,15H2,(H,32,33)/b10-8+/t21-,22+/m0/s1

>  <InChI Key>
FZLGDIHXQOETBY-PCBIHFGQSA-N

