
 CHEMBL2036313

 65 68  0  0  0  0  0  0  0  0999 V2000
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  1  6  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2036313

>  <PubChem CID>
57893891

>  <Formula>
C27H30N2O4S2

>  <Molecular Weight>
510.667000

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

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CC(=O)N(C1C=CC(CC2=CC=CC(=C2)C3=NC4=CC=CC=C4S3)O)CCSCCCC(=O)O

>  <Isomeric SMILES>
C1CC(=O)N([C@H]1/C=C/[C@H](CC2=CC=CC(=C2)C3=NC4=CC=CC=C4S3)O)CCSCCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C27H30N2O4S2/c30-22(12-10-21-11-13-25(31)29(21)14-16-34-15-4-9-26(32)33)18-19-5-3-6-20(17-19)27-28-23-7-1-2-8-24(23)35-27/h1-3,5-8,10,12,17,21-22,30H,4,9,11,13-16,18H2,(H,32,33)/b12-10+/t21-,22+/m0/s1

>  <InChI Key>
MBXTUZPAKYZNMZ-PNXDNICKSA-N

