
 CHEMBL97075

 77 81  0  0  0  0  0  0  0  0999 V2000
    6.0977    7.8859    3.1887 C   0  0  0  0  0
    6.4057    7.1655    1.8831 C   0  0  0  0  0
    7.3140    5.9519    2.1069 C   0  0  0  0  0
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    4.5781    6.6150   -3.1836 C   0  0  0  0  0
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    6.3332    8.0668   -2.4051 F   0  0  0  0  0
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    5.4605    6.8441    1.4312 H   0  0  0  0  0
    6.7810    5.2064    2.7075 H   0  0  0  0  0
    8.1886    6.2660    2.6907 H   0  0  0  0  0
    8.4986    4.4930    1.0440 H   0  0  0  0  0
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    5.5065    2.9066    1.8780 H   0  0  0  0  0
    7.2261    2.7775    1.6019 H   0  0  0  0  0
    8.1320    0.9200    0.0310 H   0  0  0  0  0
    7.9334   -1.4908   -0.3051 H   0  0  0  0  0
    3.8009   -1.3340    0.9111 H   0  0  0  0  0
    4.0293    1.0500    1.3416 H   0  0  0  0  0
    6.6285   -2.9127   -1.8937 H   0  0  0  0  0
    6.6107   -5.2930   -2.4455 H   0  0  0  0  0
    5.6837   -6.9479   -0.8476 H   0  0  0  0  0
    4.7949   -6.1887    1.3123 H   0  0  0  0  0
    4.7996   -5.5433    3.9893 H   0  0  0  0  0
    9.2909   -4.7813    5.3353 H   0  0  0  0  0
   10.5914   -6.3575    7.3246 H   0  0  0  0  0
   10.5247   -7.9505    6.5495 H   0  0  0  0  0
    9.5511   -7.6242    7.9982 H   0  0  0  0  0
    4.0221    3.2445   -3.3409 H   0  0  0  0  0
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    3.2062    6.2071   -6.3032 H   0  0  0  0  0
    4.0822    7.9631   -4.8173 H   0  0  0  0  0
  1  2  1  0  0  0
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 40 41  2  0  0  0
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 46 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL97075

>  <PubChem CID>
10417351

>  <Formula>
C33H28F6N4O5S

>  <Molecular Weight>
706.660000

>  <IUPAC Name>
N-[2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-5-methyl-2-(trifluoromethyl)furan-3-carboxamide

>  <XlogP>
7.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CCCCC1=NN(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3S(=O)(=O)NC(=O)C4=C(OC(=C4)C)C(F)(F)F)C5=CC=CC=C5C(F)(F)F

>  <Isomeric SMILES>
CCCCC1=NN(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3S(=O)(=O)NC(=O)C4=C(OC(=C4)C)C(F)(F)F)C5=CC=CC=C5C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C33H28F6N4O5S/c1-3-4-13-28-40-43(26-11-7-6-10-25(26)32(34,35)36)31(45)42(28)19-21-14-16-22(17-15-21)23-9-5-8-12-27(23)49(46,47)41-30(44)24-18-20(2)48-29(24)33(37,38)39/h5-12,14-18H,3-4,13,19H2,1-2H3,(H,41,44)

>  <InChI Key>
BNFFMFZFKZQWDG-UHFFFAOYSA-N

