
 SCHEMBL3501307

 62 66  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
SCHEMBL3501307

>  <PubChem CID>
59335639

>  <Formula>
C31H24ClNO4S

>  <Molecular Weight>
542.046000

>  <IUPAC Name>
2-[[6-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid

>  <XlogP>
7.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC=C(C=C1)COC2=CC=C(C=C2)CC(C(=O)O)NC(=O)C3=CC4=C(S3)C=C(C=C4)C5=CC=C(C=C5)Cl

>  <Isomeric SMILES>
C1=CC=C(C=C1)COC2=CC=C(C=C2)CC(C(=O)O)NC(=O)C3=CC4=C(S3)C=C(C=C4)C5=CC=C(C=C5)Cl

>  <InChI Std. ID>
InChI=1S/C31H24ClNO4S/c32-25-12-10-22(11-13-25)23-8-9-24-18-29(38-28(24)17-23)30(34)33-27(31(35)36)16-20-6-14-26(15-7-20)37-19-21-4-2-1-3-5-21/h1-15,17-18,27H,16,19H2,(H,33,34)(H,35,36)

>  <InChI Key>
KMRNYXKFLPEAAB-UHFFFAOYSA-N

