
 CHEMBL474948

 51 54  0  0  0  0  0  0  0  0999 V2000
    0.8489    0.2079    0.3908 C   0  0  0  0  0
    2.2936    0.1803    0.4566 N   0  0  0  0  0
    3.0364   -0.9146    0.8060 C   0  0  0  0  0
    4.3630   -0.5560    0.7362 C   0  0  0  0  0
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    3.1201    1.2364    0.1282 C   0  0  0  0  0
    2.8104    2.5190   -0.3503 C   0  0  0  0  0
    3.8652    3.3724   -0.6690 C   0  0  0  0  0
    5.1836    2.9847   -0.4543 C   0  0  0  0  0
    5.4923    1.7410    0.1270 C   0  0  0  0  0
    6.7910    1.3713    0.4360 O   0  0  0  0  0
    7.6752    2.3345    0.8765 C   0  0  0  0  0
    7.3199    3.4162    1.6917 C   0  0  0  0  0
    8.2693    4.3881    2.0196 C   0  0  0  0  0
    9.5844    4.2455    1.5818 C   0  0  0  0  0
    9.9625    3.1297    0.8363 C   0  0  0  0  0
    9.0065    2.1719    0.4864 C   0  0  0  0  0
   10.7462    5.4566    1.9598 Cl  0  0  0  0  0
    5.4273   -1.4783    0.9294 C   0  0  0  0  0
    5.9945   -1.7318    2.1169 C   0  0  0  0  0
    7.0742   -2.7375    2.2059 C   0  0  0  0  0
    7.4060   -3.4502    1.2719 O   0  0  0  0  0
    7.6865   -2.7686    3.4573 N   0  0  0  0  0
    8.8622   -3.8562    3.9013 S   0  0  0  0  0
    9.3553   -3.4100    5.1862 O   0  0  0  0  0
    8.3295   -5.1934    3.7548 O   0  0  0  0  0
   10.1370   -3.6279    2.7079 C   0  0  0  0  0
   11.0186   -2.5580    2.8311 C   0  0  0  0  0
   12.0512   -2.3867    1.9124 C   0  0  0  0  0
   12.1855   -3.2927    0.8661 C   0  0  0  0  0
   11.3043   -4.3626    0.7389 C   0  0  0  0  0
   10.2817   -4.5467    1.6618 C   0  0  0  0  0
   11.4350   -5.2236   -0.2786 F   0  0  0  0  0
   13.1710   -3.1226   -0.0252 F   0  0  0  0  0
   10.8815   -1.6513    3.8064 F   0  0  0  0  0
    0.4544   -0.7965    0.5631 H   0  0  0  0  0
    0.5499    0.5533   -0.6022 H   0  0  0  0  0
    0.4853    0.8896    1.1639 H   0  0  0  0  0
    2.5660   -1.8602    1.0453 H   0  0  0  0  0
    1.7840    2.8327   -0.5117 H   0  0  0  0  0
    3.6555    4.3549   -1.0855 H   0  0  0  0  0
    5.9770    3.6752   -0.7296 H   0  0  0  0  0
    6.3008    3.5345    2.0511 H   0  0  0  0  0
    7.9740    5.2547    2.6056 H   0  0  0  0  0
   10.9926    3.0082    0.5123 H   0  0  0  0  0
    9.2966    1.3103   -0.1093 H   0  0  0  0  0
    5.7712   -2.0027    0.0378 H   0  0  0  0  0
    5.6724   -1.2240    3.0164 H   0  0  0  0  0
    7.5036   -2.0693    4.1696 H   0  0  0  0  0
   12.7404   -1.5548    2.0075 H   0  0  0  0  0
    9.5968   -5.3827    1.5415 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  3  4  2  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 19  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
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  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  9 10  2  0  0  0
  9 42  1  0  0  0
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 21 23  1  0  0  0
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 24 26  2  0  0  0
 24 25  2  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 35  1  0  0  0
 29 30  2  0  0  0
 29 50  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL474948

>  <PubChem CID>
44564934

>  <Formula>
C24H16ClF3N2O4S

>  <Molecular Weight>
520.907000

>  <IUPAC Name>
(E)-3-[4-(4-chlorophenoxy)-1-methylindol-3-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CN1C=C(C2=C1C=CC=C2OC3=CC=C(C=C3)Cl)C=CC(=O)NS(=O)(=O)C4=C(C=C(C(=C4)F)F)F

>  <Isomeric SMILES>
CN1C=C(C2=C1C=CC=C2OC3=CC=C(C=C3)Cl)/C=C/C(=O)NS(=O)(=O)C4=C(C=C(C(=C4)F)F)F

>  <InChI Std. ID>
InChI=1S/C24H16ClF3N2O4S/c1-30-13-14(24-20(30)3-2-4-21(24)34-16-8-6-15(25)7-9-16)5-10-23(31)29-35(32,33)22-12-18(27)17(26)11-19(22)28/h2-13H,1H3,(H,29,31)/b10-5+

>  <InChI Key>
BULYMIPCYGNRBI-BJMVGYQFSA-N

