Molecule FYI-1002711

A

Molecule Summary:

ID: FYI-1002711
Names:
InChIKey: FKKNXSZGPTWDTA-CQSZACIVSA-N
SMILES: C[C@@H](Nc2c(F)c(SCCc1ccccc1)c(F)c(F)c2S(N)(=O)=O)c3ccccc3

Received at FYIcenter.com on: 2023-04-19

Molecule ID: FYI-1002711 Edit

Molecule Structure InChIKey: FKKNXSZGPTWDTA-CQSZACIVSA-N

Molecule Structure SMILES String: C[C@@H](Nc2c(F)c(SCCc1ccccc1)c(F)c(F)c2S(N)(=O)=O)c3ccccc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1002711
FYIcenter.com

 31 33  0  0  1  0  0  0  0  0999 V2000
    9.6996    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6120    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2120    0.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  6  0  0  0
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 17  7  2  0  0  0  0
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 21 19  2  0  0  0  0
 21  4  1  0  0  0  0
 22 21  1  0  0  0  0
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 24 22  2  0  0  0  0
 25 22  2  0  0  0  0
 26  2  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 31 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002711-3D
FYIcenter.com

 52 54  0  0  1  0  0  0  0  0999 V2000
    1.2178    1.8713   -0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8581    0.4941   -0.3229 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7229    0.4502   -1.5323 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4380   -0.4761   -2.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1026   -0.8098   -2.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0965   -0.1370   -2.2940 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7626   -1.8149   -3.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9422   -2.3349   -3.9723 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8060   -4.1278   -3.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3835   -4.3869   -2.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3231   -5.8625   -1.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8522   -6.5923   -2.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9240   -7.9441   -1.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786   -8.5812   -1.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7791   -2.3956   -4.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5198   -3.3482   -5.4499 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1008   -1.9928   -4.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0392   -2.5668   -5.1319 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4287   -1.0507   -3.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1451   -0.6919   -3.2792 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8129   -2.2005   -2.9537 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6314   -0.2877   -4.5776 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4116    0.0827   -2.0837 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8839   -2.2655    3.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0726    1.7854    0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  2  3  1  0  0  0  0
  2 26  1  0  0  0  0
  2 35  1  6  0  0  0
  3  4  1  0  0  0  0
  3 36  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
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 22 24  2  0  0  0  0
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 26 27  1  0  0  0  0
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 27 48  1  0  0  0  0
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 29 30  2  0  0  0  0
 29 50  1  0  0  0  0
 30 31  1  0  0  0  0
 30 51  1  0  0  0  0
 31 52  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-25, 396👍, 0💬