
 CHEMBL2204337

 47 50  0  0  0  0  0  0  0  0999 V2000
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   -6.3714   -5.2887   -4.5779 C   0  0  0  0  0
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   -5.4274   -1.9925   -1.1150 C   0  0  0  0  0
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   -6.5062   -4.0824   -0.5424 C   0  0  0  0  0
   -6.4612   -4.4980   -1.8828 C   0  0  0  0  0
   -6.9891   -5.7351   -2.2870 C   0  0  0  0  0
   -4.7884   -0.3967   -0.6373 S   0  0  0  0  0
   -6.2611    0.6305   -0.7786 C   0  0  0  0  0
   -6.8617    0.7523   -2.0448 C   0  0  0  0  0
   -7.9954    1.5419   -2.2322 C   0  0  0  0  0
   -8.5321    2.2424   -1.1608 C   0  0  0  0  0
   -7.9364    2.1506    0.0985 C   0  0  0  0  0
   -6.8063    1.3377    0.3171 C   0  0  0  0  0
   -6.1961    1.3055    1.6619 C   0  0  0  0  0
   -6.9019    1.2814    2.8042 C   0  0  0  0  0
   -6.2042    1.2449    4.1109 C   0  0  0  0  0
   -4.9909    1.1978    4.2224 O   0  0  0  0  0
   -7.0842    1.2408    5.1886 N   0  0  0  0  0
   -6.5958    1.1575    6.7745 S   0  0  0  0  0
   -5.8238    2.3373    7.0904 O   0  0  0  0  0
   -7.7839    0.8208    7.5333 O   0  0  0  0  0
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   -4.8792   -1.7633   -3.1852 H   0  0  0  0  0
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   -6.9456   -4.7250    0.2176 H   0  0  0  0  0
   -7.4430   -6.4038   -1.5590 H   0  0  0  0  0
   -6.4477    0.2357   -2.9067 H   0  0  0  0  0
   -8.4479    1.6172   -3.2178 H   0  0  0  0  0
   -9.4056    2.8731   -1.3058 H   0  0  0  0  0
   -8.3608    2.7433    0.9059 H   0  0  0  0  0
   -5.1063    1.2951    1.6930 H   0  0  0  0  0
   -7.9836    1.2769    2.8087 H   0  0  0  0  0
   -8.0924    1.2380    5.0860 H   0  0  0  0  0
   -3.6307    0.5530    7.7696 H   0  0  0  0  0
   -2.7040   -1.9409    7.7093 H   0  0  0  0  0
   -4.5318   -3.5971    6.7759 H   0  0  0  0  0
  1  2  2  0  0  0
  1 10  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3  4  2  0  0  0
  3 33  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  7  8  2  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
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 15 16  1  0  0  0
 15 40  1  0  0  0
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 16 41  1  0  0  0
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 19 43  1  0  0  0
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 22 44  1  0  0  0
 23 26  1  0  0  0
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 29 30  1  0  0  0
 29 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2204337

>  <PubChem CID>
10275762

>  <Formula>
C23H17NO3S3

>  <Molecular Weight>
451.573000

>  <IUPAC Name>
(E)-3-(2-naphthalen-2-ylsulfanylphenyl)-N-thiophen-2-ylsulfonylprop-2-enamide

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC=C2C=C(C=CC2=C1)SC3=CC=CC=C3C=CC(=O)NS(=O)(=O)C4=CC=CS4

>  <Isomeric SMILES>
C1=CC=C2C=C(C=CC2=C1)SC3=CC=CC=C3/C=C/C(=O)NS(=O)(=O)C4=CC=CS4

>  <InChI Std. ID>
InChI=1S/C23H17NO3S3/c25-22(24-30(26,27)23-10-5-15-28-23)14-12-18-7-3-4-9-21(18)29-20-13-11-17-6-1-2-8-19(17)16-20/h1-16H,(H,24,25)/b14-12+

>  <InChI Key>
BYCBXQPBXJURRW-WYMLVPIESA-N

