
 CHEMBL379785

 65 68  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL379785

>  <PubChem CID>
44409739

>  <Formula>
C28H31NO4S

>  <Molecular Weight>
477.619000

>  <IUPAC Name>
5-[3-[(2S)-2-[3-hydroxy-4-(2-phenylphenyl)butyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC(=O)N(C1CCC(CC2=CC=CC=C2C3=CC=CC=C3)O)CCCC4=CC=C(S4)C(=O)O

>  <Isomeric SMILES>
C1CC(=O)N([C@H]1CCC(CC2=CC=CC=C2C3=CC=CC=C3)O)CCCC4=CC=C(S4)C(=O)O

>  <InChI Std. ID>
InChI=1S/C28H31NO4S/c30-23(19-21-9-4-5-11-25(21)20-7-2-1-3-8-20)14-12-22-13-17-27(31)29(22)18-6-10-24-15-16-26(34-24)28(32)33/h1-5,7-9,11,15-16,22-23,30H,6,10,12-14,17-19H2,(H,32,33)/t22-,23?/m0/s1

>  <InChI Key>
PJXYETJBFXBRRJ-NQCNTLBGSA-N

