
 CHEMBL338888

 84 87  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL338888

>  <PubChem CID>
11765177

>  <Formula>
C33H37ClFN5O6S

>  <Molecular Weight>
686.196000

>  <IUPAC Name>
tert-butyl N-[2-[4-[[1-[2-chloro-5-(pentanoylamino)phenyl]-3-ethyl-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCCC(=O)NC1=CC(=C(C=C1)Cl)N2C(=O)N(C(=N2)CC)CC3=C(C=C(C=C3)C4=CC=CC=C4S(=O)(=O)NC(=O)OC(C)(C)C)F

>  <Isomeric SMILES>
CCCCC(=O)NC1=CC(=C(C=C1)Cl)N2C(=O)N(C(=N2)CC)CC3=C(C=C(C=C3)C4=CC=CC=C4S(=O)(=O)NC(=O)OC(C)(C)C)F

>  <InChI Std. ID>
InChI=1S/C33H37ClFN5O6S/c1-6-8-13-30(41)36-23-16-17-25(34)27(19-23)40-32(43)39(29(7-2)37-40)20-22-15-14-21(18-26(22)35)24-11-9-10-12-28(24)47(44,45)38-31(42)46-33(3,4)5/h9-12,14-19H,6-8,13,20H2,1-5H3,(H,36,41)(H,38,42)

>  <InChI Key>
CRJVMNPCUAKZTC-UHFFFAOYSA-N

