
 CHEMBL124771

 84 87  0  0  0  0  0  0  0  0999 V2000
    5.2504    5.6108    3.8485 C   0  0  0  0  0
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    3.6263   -2.1923    1.9186 H   0  0  0  0  0
    1.9697   -4.0082    1.8964 H   0  0  0  0  0
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    7.6245   -9.1687    1.7330 H   0  0  0  0  0
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    4.7034   -6.6859    1.7331 H   0  0  0  0  0
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    1.5974    7.2439   -2.7945 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL124771

>  <PubChem CID>
10032851

>  <Formula>
C33H37BrFN5O6S

>  <Molecular Weight>
730.650000

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

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCCC1=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>
CCCCC1=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/C33H37BrFN5O6S/c1-6-8-13-29-37-40(27-19-23(16-17-25(27)34)36-30(41)7-2)32(43)39(29)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>
ANYZBXXMSODYCE-UHFFFAOYSA-N

