
 CHEMBL436396

 81 84  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL436396

>  <PubChem CID>
10101351

>  <Formula>
C32H35BrFN5O6S

>  <Molecular Weight>
716.623000

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

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCC1=NN(C(=O)N1CC2=C(C=C(C=C2)C3=CC=CC=C3S(=O)(=O)NC(=O)OC(C)(C)C)F)C4=C(C=CC(=C4)NC(=O)CC)Br

>  <Isomeric SMILES>
CCCC1=NN(C(=O)N1CC2=C(C=C(C=C2)C3=CC=CC=C3S(=O)(=O)NC(=O)OC(C)(C)C)F)C4=C(C=CC(=C4)NC(=O)CC)Br

>  <InChI Std. ID>
InChI=1S/C32H35BrFN5O6S/c1-6-10-28-36-39(26-18-22(15-16-24(26)33)35-29(40)7-2)31(42)38(28)19-21-14-13-20(17-25(21)34)23-11-8-9-12-27(23)46(43,44)37-30(41)45-32(3,4)5/h8-9,11-18H,6-7,10,19H2,1-5H3,(H,35,40)(H,37,41)

>  <InChI Key>
ATVSSVJXPQDMPF-UHFFFAOYSA-N

