
 CHEMBL489315

 55 58  0  0  0  0  0  0  0  0999 V2000
    0.8128    0.2286    0.4938 C   0  0  0  0  0
    2.2545    0.1444    0.5544 N   0  0  0  0  0
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    6.8234    1.1821    0.4074 O   0  0  0  0  0
    7.3576    0.5480   -0.6963 C   0  0  0  0  0
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    6.9066    0.7243   -2.0074 C   0  0  0  0  0
   10.1219   -1.7678   -1.1257 O   0  0  0  0  0
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    5.3087   -1.6728    0.9689 C   0  0  0  0  0
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    6.3925   -3.7982    0.4332 C   0  0  0  0  0
    7.1646   -3.7826    1.3809 O   0  0  0  0  0
    6.1432   -5.0094   -0.2280 N   0  0  0  0  0
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    3.1956   -5.2129   -2.9623 C   0  0  0  0  0
    1.8183   -5.0192   -3.0328 C   0  0  0  0  0
    1.1135   -4.7662   -1.8642 C   0  0  0  0  0
    1.7706   -4.7346   -0.6375 C   0  0  0  0  0
    3.1450   -4.9495   -0.5567 C   0  0  0  0  0
    1.0869   -4.4704    0.4840 F   0  0  0  0  0
   -0.2048   -4.5418   -1.9262 F   0  0  0  0  0
    3.8639   -5.4382   -4.1009 F   0  0  0  0  0
    0.3806   -0.7553    0.6997 H   0  0  0  0  0
    0.5289    0.5514   -0.5118 H   0  0  0  0  0
    0.4740    0.9456    1.2442 H   0  0  0  0  0
    2.4414   -1.9319    1.0265 H   0  0  0  0  0
    1.8584    2.9210   -0.0680 H   0  0  0  0  0
    3.7871    4.4608   -0.3152 H   0  0  0  0  0
    6.1019    3.6299   -0.0583 H   0  0  0  0  0
    8.8009   -0.4289    0.5698 H   0  0  0  0  0
    9.0459   -1.3370   -3.6357 H   0  0  0  0  0
    7.1621    0.1681   -4.0701 H   0  0  0  0  0
    6.0757    1.3854   -2.2363 H   0  0  0  0  0
   11.8982   -2.6044   -1.6856 H   0  0  0  0  0
   11.4434   -1.1770   -2.6263 H   0  0  0  0  0
   10.6178   -2.7615   -2.8911 H   0  0  0  0  0
    5.8614   -1.6344    1.9075 H   0  0  0  0  0
    4.9848   -2.6627   -0.8505 H   0  0  0  0  0
    6.6891   -5.7920    0.1263 H   0  0  0  0  0
    1.3072   -5.0516   -3.9886 H   0  0  0  0  0
    3.6195   -4.9158    0.4184 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  3  4  2  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4 20  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 41  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  9 10  2  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL489315

>  <PubChem CID>
44564993

>  <Formula>
C25H19F3N2O5S

>  <Molecular Weight>
516.491000

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

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C25H19F3N2O5S/c1-30-14-15(9-10-24(31)29-36(32,33)23-13-19(27)18(26)12-20(23)28)25-21(30)7-4-8-22(25)35-17-6-3-5-16(11-17)34-2/h3-14H,1-2H3,(H,29,31)/b10-9+

>  <InChI Key>
BJEUHNYKRCRIHI-MDZDMXLPSA-N

