
 CHEMBL567274

 53 57  0  0  0  0  0  0  0  0999 V2000
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   -3.6217    0.4353    0.8626 C   0  0  0  0  0
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    1.4882    3.2866    6.6457 C   0  0  0  0  0
    0.2359    3.2823    7.2190 C   0  0  0  0  0
   -0.8003    4.4438    6.5081 S   0  0  0  0  0
   -4.6910   -0.9555    8.2966 H   0  0  0  0  0
   -5.9811    1.0432    7.5922 H   0  0  0  0  0
   -5.8846    1.8201    5.2559 H   0  0  0  0  0
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   -7.0241    5.7627   -0.4473 H   0  0  0  0  0
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    2.2873    2.6234    6.9524 H   0  0  0  0  0
   -0.1244    2.6518    8.0204 H   0  0  0  0  0
  1  2  2  0  0  0
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  4  9  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
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  6  7  1  0  0  0
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  7  8  2  0  0  0
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  8 39  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL567274

>  <PubChem CID>
44626787

>  <Formula>
C26H20N2O3S2

>  <Molecular Weight>
472.577000

>  <IUPAC Name>
(E)-3-[1-(naphthalen-2-ylmethyl)indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C2C=C(C=CC2=C1)CN3C=CC4=C3C(=CC=C4)C=CC(=O)NS(=O)(=O)C5=CC=CS5

>  <Isomeric SMILES>
C1=CC=C2C=C(C=CC2=C1)CN3C=CC4=C3C(=CC=C4)/C=C/C(=O)NS(=O)(=O)C5=CC=CS5

>  <InChI Std. ID>
InChI=1S/C26H20N2O3S2/c29-24(27-33(30,31)25-9-4-16-32-25)13-12-21-7-3-8-22-14-15-28(26(21)22)18-19-10-11-20-5-1-2-6-23(20)17-19/h1-17H,18H2,(H,27,29)/b13-12+

>  <InChI Key>
BEQMJPPFUNGRON-OUKQBFOZSA-N

