
 CHEMBL63072

 63 67  0  0  0  0  0  0  0  0999 V2000
    4.6354   -0.0532   -3.9525 C   0  0  0  0  0
    5.5206    0.3077   -2.7650 C   0  0  0  0  0
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    3.2557   -7.6687   -1.4522 S   0  0  0  0  0
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    5.7695   -7.4856   -2.4070 F   0  0  0  0  0
    5.6533   -7.8232   -0.2536 F   0  0  0  0  0
    3.7488    2.7153    1.3026 C   0  0  0  0  0
    4.5083    2.5412    2.2480 O   0  0  0  0  0
    2.4687    3.1950    1.4737 N   0  0  0  0  0
    1.9426    3.5851    2.7561 C   0  0  0  0  0
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    5.1090   -0.8341   -4.5552 H   0  0  0  0  0
    4.4622    0.8140   -4.5985 H   0  0  0  0  0
    3.6601   -0.4256   -3.6192 H   0  0  0  0  0
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    5.7421   -0.6156   -2.2425 H   0  0  0  0  0
    5.9023    0.9797    1.3459 H   0  0  0  0  0
    6.7938    0.5709   -0.0989 H   0  0  0  0  0
    3.6016   -0.4080    1.7319 H   0  0  0  0  0
    5.9782   -4.0076   -0.8260 H   0  0  0  0  0
    6.9588   -1.7346   -0.6511 H   0  0  0  0  0
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    0.8260   -8.7736    0.1876 H   0  0  0  0  0
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    3.1396    6.2207   -2.5226 H   0  0  0  0  0
    1.0059    4.9002   -2.4260 H   0  0  0  0  0
    1.8441    3.5024   -3.2311 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
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  3  7  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
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  8 46  1  0  0  0
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  9 10  2  0  0  0
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 39 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL63072

>  <PubChem CID>
10394179

>  <Formula>
C26H24BrF3N4O4S

>  <Molecular Weight>
625.461000

>  <IUPAC Name>
3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-cyclopropyl-2-ethyl-N-methylimidazole-4-carboxamide

>  <XlogP>
5.600

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCC1=NC(=C(N1CC2=CC3=C(C=C2)OC(=C3Br)C4=CC=CC=C4NS(=O)(=O)C(F)(F)F)C(=O)NC)C5CC5

>  <Isomeric SMILES>
CCC1=NC(=C(N1CC2=CC3=C(C=C2)OC(=C3Br)C4=CC=CC=C4NS(=O)(=O)C(F)(F)F)C(=O)NC)C5CC5

>  <InChI Std. ID>
InChI=1S/C26H24BrF3N4O4S/c1-3-20-32-22(15-9-10-15)23(25(35)31-2)34(20)13-14-8-11-19-17(12-14)21(27)24(38-19)16-6-4-5-7-18(16)33-39(36,37)26(28,29)30/h4-8,11-12,15,33H,3,9-10,13H2,1-2H3,(H,31,35)

>  <InChI Key>
AAODMQBTFSFVGS-UHFFFAOYSA-N

