
 CHEMBL122157

 78 81  0  0  0  0  0  0  0  0999 V2000
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    1.0670   -9.0323    0.3962 H   0  0  0  0  0
    2.4062   -8.8872   -0.7592 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL122157

>  <PubChem CID>
10417321

>  <Formula>
C31H33BrFN5O6S

>  <Molecular Weight>
702.596000

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

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCC1=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>
CCC1=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/C31H33BrFN5O6S/c1-6-27-35-38(25-17-21(14-15-23(25)32)34-28(39)7-2)30(41)37(27)18-20-13-12-19(16-24(20)33)22-10-8-9-11-26(22)45(42,43)36-29(40)44-31(3,4)5/h8-17H,6-7,18H2,1-5H3,(H,34,39)(H,36,40)

>  <InChI Key>
ARZSHBUQUYOQDP-UHFFFAOYSA-N

