
 CHEMBL565797

 57 61  0  0  0  0  0  0  0  0999 V2000
    5.5671    1.0620    1.6076 C   0  0  0  0  0
    5.1161   -0.2228    1.3154 C   0  0  0  0  0
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    0.9566   -1.3790    0.3801 C   0  0  0  0  0
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   -2.2443   -2.3848   -0.8578 C   0  0  0  0  0
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   -2.6040    0.9611   -2.6219 C   0  0  0  0  0
   -3.0623   -0.2024   -2.0051 C   0  0  0  0  0
    1.1453    0.4112   -2.4460 C   0  0  0  0  0
    1.8011    1.4897   -2.9062 C   0  0  0  0  0
    3.2188    1.3511   -3.3119 C   0  0  0  0  0
    3.9571    0.4769   -2.8874 O   0  0  0  0  0
    3.6030    2.3335   -4.2175 N   0  0  0  0  0
    5.1429    2.4921   -4.8066 S   0  0  0  0  0
    5.5260    1.2735   -5.4867 O   0  0  0  0  0
    5.1776    3.7672   -5.4904 O   0  0  0  0  0
    6.2558    2.6584   -3.4350 C   0  0  0  0  0
    7.3902    1.9639   -3.0660 C   0  0  0  0  0
    7.9492    2.4476   -1.8478 C   0  0  0  0  0
    7.2216    3.4945   -1.3278 C   0  0  0  0  0
    5.8756    3.8894   -2.3068 S   0  0  0  0  0
    6.6014    1.3351    1.4156 H   0  0  0  0  0
    5.8010   -0.9490    0.8851 H   0  0  0  0  0
    3.5067   -1.6210    1.4139 H   0  0  0  0  0
    2.6999    2.3815    2.8252 H   0  0  0  0  0
    5.0349    2.9878    2.4041 H   0  0  0  0  0
    1.7336    0.9578    4.4602 H   0  0  0  0  0
   -0.4876    0.4421    5.3224 H   0  0  0  0  0
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   -1.3866   -1.7745    1.8223 H   0  0  0  0  0
    1.4754   -2.3382    0.4861 H   0  0  0  0  0
    1.6120   -0.6798   -0.1378 H   0  0  0  0  0
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   -4.1237   -0.4361   -1.9980 H   0  0  0  0  0
    1.6742   -0.5393   -2.3843 H   0  0  0  0  0
    1.3290    2.4508   -3.0356 H   0  0  0  0  0
    2.9626    3.0270   -4.5854 H   0  0  0  0  0
    7.7863    1.1391   -3.6489 H   0  0  0  0  0
    8.8414    2.0440   -1.3768 H   0  0  0  0  0
    7.4119    4.0486   -0.4192 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  3  4  2  0  0  0
  3 38  1  0  0  0
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  4  7  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL565797

>  <PubChem CID>
44626978

>  <Formula>
C28H22N2O3S2

>  <Molecular Weight>
498.615000

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

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C(C=C1)C2=CC=CC=C2CN3C=CC4=C3C(=CC=C4)C=CC(=O)NS(=O)(=O)C5=CC=CS5

>  <Isomeric SMILES>
C1=CC=C(C=C1)C2=CC=CC=C2CN3C=CC4=C3C(=CC=C4)/C=C/C(=O)NS(=O)(=O)C5=CC=CS5

>  <InChI Std. ID>
InChI=1S/C28H22N2O3S2/c31-26(29-35(32,33)27-14-7-19-34-27)16-15-22-11-6-12-23-17-18-30(28(22)23)20-24-10-4-5-13-25(24)21-8-2-1-3-9-21/h1-19H,20H2,(H,29,31)/b16-15+

>  <InChI Key>
BCXVIGXTTLNQNH-FOCLMDBBSA-N

