
 CHEMBL240457

 59 61  0  0  0  0  0  0  0  0999 V2000
    5.5106    1.6162    3.0909 C   0  0  0  0  0
    5.7763    2.5201    1.8960 C   0  0  0  0  0
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    7.4723    1.4494   -3.1645 O   0  0  0  0  0
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    9.4490   -1.3277   -2.7566 C   0  0  0  0  0
    9.7340   -2.6481   -3.1107 C   0  0  0  0  0
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    9.3196   -1.9735   -0.4343 C   0  0  0  0  0
   10.1753   -5.0664   -2.4863 C   0  0  0  0  0
   11.3155   -5.4949   -1.8751 F   0  0  0  0  0
    9.2039   -5.9480   -2.1216 F   0  0  0  0  0
   10.3736   -5.2622   -3.8198 F   0  0  0  0  0
    4.4134   -0.3005   -0.0975 S   0  0  0  0  0
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    3.4523   -0.2575    0.9842 O   0  0  0  0  0
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    4.1936   -2.1333   -2.1376 C   0  0  0  0  0
    3.5527   -2.7219   -3.2287 C   0  0  0  0  0
    2.3113   -2.2420   -3.6661 C   0  0  0  0  0
    1.7175   -1.1622   -2.9970 C   0  0  0  0  0
    2.3432   -0.5845   -1.8903 C   0  0  0  0  0
    1.6491   -2.8482   -4.8692 C   0  0  0  0  0
    6.4548    1.3444    3.5715 H   0  0  0  0  0
    5.0116    0.6919    2.7950 H   0  0  0  0  0
    4.8821    2.1124    3.8364 H   0  0  0  0  0
    6.4705    2.0290    1.2105 H   0  0  0  0  0
    6.3065    3.4193    2.2411 H   0  0  0  0  0
    4.0848    4.4747    2.6534 H   0  0  0  0  0
    2.0630    5.3062    1.5174 H   0  0  0  0  0
    1.3253    4.2892   -0.6196 H   0  0  0  0  0
    2.6046    2.4369   -1.6150 H   0  0  0  0  0
    5.2968    2.5307   -2.2304 H   0  0  0  0  0
    4.9003    0.8959   -2.7027 H   0  0  0  0  0
    7.0334    0.2763   -0.2768 H   0  0  0  0  0
    9.3909    0.6614   -0.0329 H   0  0  0  0  0
    9.4993    1.1397   -1.7239 H   0  0  0  0  0
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    9.6618   -4.0524   -0.0078 H   0  0  0  0  0
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    1.8693   -3.9189   -4.9368 H   0  0  0  0  0
    2.0038   -2.3550   -5.7793 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
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  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  5  6  2  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  7  8  2  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  9 25  1  0  0  0
  9 10  1  0  0  0
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 34 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL240457

>  <PubChem CID>
44439614

>  <Formula>
C25H25F3N2O3S

>  <Molecular Weight>
490.541000

>  <IUPAC Name>
2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCC1=CC=CC=C1N(CC(=O)NCC2=CC=C(C=C2)C(F)(F)F)S(=O)(=O)C3=CC=C(C=C3)C

>  <Isomeric SMILES>
CCC1=CC=CC=C1N(CC(=O)NCC2=CC=C(C=C2)C(F)(F)F)S(=O)(=O)C3=CC=C(C=C3)C

>  <InChI Std. ID>
InChI=1S/C25H25F3N2O3S/c1-3-20-6-4-5-7-23(20)30(34(32,33)22-14-8-18(2)9-15-22)17-24(31)29-16-19-10-12-21(13-11-19)25(26,27)28/h4-15H,3,16-17H2,1-2H3,(H,29,31)

>  <InChI Key>
BTQDIETWFYABAG-UHFFFAOYSA-N

