
 CHEMBL2036322

 63 67  0  0  0  0  0  0  0  0999 V2000
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  1  6  1  0  0  0
  1  2  1  0  0  0
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  2  3  1  0  0  0
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  7  8  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2036322

>  <PubChem CID>
57464006

>  <Formula>
C28H26N2O5S2

>  <Molecular Weight>
534.645000

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

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CC(=O)N(C1C=CC(CC2=CC=CC(=C2)C3=CC4=CC=CC=C4O3)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=C4O3)O)CCSC5=NC(=CS5)C(=O)O

>  <InChI Std. ID>
InChI=1S/C28H26N2O5S2/c31-22(15-18-4-3-6-19(14-18)25-16-20-5-1-2-7-24(20)35-25)10-8-21-9-11-26(32)30(21)12-13-36-28-29-23(17-37-28)27(33)34/h1-8,10,14,16-17,21-22,31H,9,11-13,15H2,(H,33,34)/b10-8+/t21-,22+/m0/s1

>  <InChI Key>
PWCLBJYOGZNYIQ-PCBIHFGQSA-N

