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M  END

>  <Chemical Name>
MLS000911273

>  <PubChem CID>
24793611

>  <Formula>
C29H32N2O3S

>  <Molecular Weight>
488.646000

>  <IUPAC Name>
benzyl N-[(4S)-7-oxo-1-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]azepan-4-yl]carbamate

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC(=O)N(CCC1NC(=O)OCC2=CC=CC=C2)C(CC3=CC=CC=C3)CSC4=CC=CC=C4

>  <Isomeric SMILES>
C1CC(=O)N(CC[C@H]1NC(=O)OCC2=CC=CC=C2)[C@@H](CC3=CC=CC=C3)CSC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C29H32N2O3S/c32-28-17-16-25(30-29(33)34-21-24-12-6-2-7-13-24)18-19-31(28)26(20-23-10-4-1-5-11-23)22-35-27-14-8-3-9-15-27/h1-15,25-26H,16-22H2,(H,30,33)/t25-,26-/m0/s1

>  <InChI Key>
CRKBCIORVKUUMV-UIOOFZCWSA-N

