
 CHEMBL1957437

 66 70  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1957437

>  <PubChem CID>
57396660

>  <Formula>
C30H28N2O4S2

>  <Molecular Weight>
544.684000

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

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CC(=O)N(C1C=CC(CC2=CC=CC(=C2)C3=CC4=CC=CC=C4C=C3)O)CCSC5=NC(=CS5)C(=O)O

>  <Isomeric SMILES>
C1CC(=O)N([C@H]1/C=C/[C@H](CC2=CC=CC(=C2)C3=CC4=CC=CC=C4C=C3)O)CCSC5=NC(=CS5)C(=O)O

>  <InChI Std. ID>
InChI=1S/C30H28N2O4S2/c33-26(17-20-4-3-7-22(16-20)24-9-8-21-5-1-2-6-23(21)18-24)12-10-25-11-13-28(34)32(25)14-15-37-30-31-27(19-38-30)29(35)36/h1-10,12,16,18-19,25-26,33H,11,13-15,17H2,(H,35,36)/b12-10+/t25-,26+/m0/s1

>  <InChI Key>
PKTGJPBPSDSGSS-LRDZJWBWSA-N

