
 CHEMBL522435

 55 59  0  0  0  0  0  0  0  0999 V2000
    0.7113    0.2128   -0.0824 C   0  0  0  0  0
    2.1417    0.0887    0.0890 N   0  0  0  0  0
    2.8132   -1.1012    0.1275 C   0  0  0  0  0
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    3.8897    3.3814    0.3861 C   0  0  0  0  0
    5.1595    2.8707    0.6328 C   0  0  0  0  0
    5.3784    1.4869    0.6404 C   0  0  0  0  0
    6.6430    1.0475    0.9948 O   0  0  0  0  0
    7.4440    0.5950   -0.0410 C   0  0  0  0  0
    7.1881    0.9487   -1.3190 N   0  0  0  0  0
    8.0100    0.4344   -2.2522 C   0  0  0  0  0
    7.7952    0.7392   -3.5893 C   0  0  0  0  0
    8.6084    0.2116   -4.5934 C   0  0  0  0  0
    9.6562   -0.6352   -4.2550 C   0  0  0  0  0
    9.8893   -0.9415   -2.9141 C   0  0  0  0  0
    9.0895   -0.4206   -1.9059 C   0  0  0  0  0
    9.3494   -0.7408   -0.6244 N   0  0  0  0  0
    8.5107   -0.2182    0.2991 C   0  0  0  0  0
    5.1562   -1.8250    0.2960 C   0  0  0  0  0
    5.3773   -2.5758   -0.7957 C   0  0  0  0  0
    6.3754   -3.6565   -0.7829 C   0  0  0  0  0
    7.2105   -3.7688    0.1018 O   0  0  0  0  0
    6.2991   -4.6406   -1.7717 N   0  0  0  0  0
    5.2580   -4.8712   -3.0364 S   0  0  0  0  0
    5.0444   -3.6017   -3.6930 O   0  0  0  0  0
    5.7705   -6.0228   -3.7412 O   0  0  0  0  0
    3.7279   -5.3744   -2.3142 C   0  0  0  0  0
    2.6456   -5.5552   -3.1762 C   0  0  0  0  0
    1.4035   -5.9529   -2.6876 C   0  0  0  0  0
    1.2512   -6.1631   -1.3238 C   0  0  0  0  0
    2.3288   -5.9887   -0.4598 C   0  0  0  0  0
    3.5768   -5.6035   -0.9432 C   0  0  0  0  0
    2.1748   -6.1926    0.8548 F   0  0  0  0  0
    0.0584   -6.5390   -0.8445 F   0  0  0  0  0
    2.7757   -5.3607   -4.4945 F   0  0  0  0  0
    0.2510   -0.7775   -0.0313 H   0  0  0  0  0
    0.5201    0.6628   -1.0594 H   0  0  0  0  0
    0.3170    0.8396    0.7212 H   0  0  0  0  0
    2.2943   -2.0431    0.0070 H   0  0  0  0  0
    1.8109    2.9379    0.0084 H   0  0  0  0  0
    3.7393    4.4579    0.3560 H   0  0  0  0  0
    5.9911    3.5482    0.8066 H   0  0  0  0  0
    6.9715    1.3982   -3.8528 H   0  0  0  0  0
    8.4168    0.4599   -5.6343 H   0  0  0  0  0
   10.2921   -1.0584   -5.0285 H   0  0  0  0  0
   10.7093   -1.6034   -2.6462 H   0  0  0  0  0
    8.7112   -0.4881    1.3293 H   0  0  0  0  0
    5.7463   -1.9640    1.1993 H   0  0  0  0  0
    4.8066   -2.3871   -1.6938 H   0  0  0  0  0
    7.0340   -5.3441   -1.7324 H   0  0  0  0  0
    0.5672   -6.0994   -3.3632 H   0  0  0  0  0
    4.3906   -5.5028   -0.2346 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  3  4  2  0  0  0
  3 42  1  0  0  0
  4  5  1  0  0  0
  4 22  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  9 10  2  0  0  0
  9 45  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
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 12 13  2  0  0  0
 13 14  1  0  0  0
 14 19  1  0  0  0
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 15 16  1  0  0  0
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 19 20  1  0  0  0
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 35 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL522435

>  <PubChem CID>
44565044

>  <Formula>
C26H17F3N4O4S

>  <Molecular Weight>
538.501000

>  <IUPAC Name>
(E)-3-(1-methyl-4-quinoxalin-2-yloxyindol-3-yl)-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CN1C=C(C2=C1C=CC=C2OC3=NC4=CC=CC=C4N=C3)C=CC(=O)NS(=O)(=O)C5=C(C=C(C(=C5)F)F)F

>  <Isomeric SMILES>
CN1C=C(C2=C1C=CC=C2OC3=NC4=CC=CC=C4N=C3)/C=C/C(=O)NS(=O)(=O)C5=C(C=C(C(=C5)F)F)F

>  <InChI Std. ID>
InChI=1S/C26H17F3N4O4S/c1-33-14-15(9-10-24(34)32-38(35,36)23-12-17(28)16(27)11-18(23)29)26-21(33)7-4-8-22(26)37-25-13-30-19-5-2-3-6-20(19)31-25/h2-14H,1H3,(H,32,34)/b10-9+

>  <InChI Key>
AIHBNUULUGTKAA-MDZDMXLPSA-N

