
 CHEMBL1957435

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

>  <Chemical Name>
CHEMBL1957435

>  <PubChem CID>
57394893

>  <Formula>
C26H26N2O4S2

>  <Molecular Weight>
494.624000

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

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

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

>  <InChI Std. ID>
InChI=1S/C26H26N2O4S2/c29-22(16-18-5-4-8-20(15-18)19-6-2-1-3-7-19)11-9-21-10-12-24(30)28(21)13-14-33-26-27-23(17-34-26)25(31)32/h1-9,11,15,17,21-22,29H,10,12-14,16H2,(H,31,32)/b11-9+/t21-,22+/m0/s1

>  <InChI Key>
TZZLWYONQVXDRN-JEUBMUGFSA-N

