Molecule FYI-1002709

A

Molecule Summary:

ID: FYI-1002709
Names:
InChIKey: WPCMRNOQMIWFNJ-QGZVFWFLSA-N
SMILES: NS(=O)(=O)c2c(F)c(F)c(SCCc1ccccc1)c(F)c2N[C@@H]4CCc3ccccc34

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

Molecule ID: FYI-1002709 Edit

Molecule Structure InChIKey: WPCMRNOQMIWFNJ-QGZVFWFLSA-N

Molecule Structure SMILES String: NS(=O)(=O)c2c(F)c(F)c(SCCc1ccccc1)c(F)c2N[C@@H]4CCc3ccccc34

Download SDF Download SVG Structure in 2D SDF:

FYI-1002709
FYIcenter.com

 32 35  0  0  1  0  0  0  0  0999 V2000
   12.1244    5.4552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    6.1552    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6120    7.3676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2120    4.9428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    6.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    8.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    8.9552    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.3552    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    8.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    8.9552    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    8.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    6.1552    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.7552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9958    4.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0589    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3263    1.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2630    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6325    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0651    1.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1284    2.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
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  9  8  1  0  0  0  0
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 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
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 16 15  1  0  0  0  0
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 18 17  1  0  0  0  0
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 21 20  1  0  0  0  0
 22 20  2  0  0  0  0
 22  5  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  1  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 31 30  1  0  0  0  0
 32 31  2  0  0  0  0
 32 24  1  0  0  0  0
 32 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002709-3D
FYIcenter.com

 53 56  0  0  1  0  0  0  0  0999 V2000
    2.7008    3.1999    7.4327 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1171    2.7419    6.6497 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0359    2.3017    7.6720 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    1.8499    5.6083 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6981    4.2495    5.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9119    5.2860    6.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6669    5.1215    8.1770 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3867    6.5215    6.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5383    7.5011    7.3505 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6918    6.7397    5.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2149    8.3347    4.4852 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7162    8.6563    5.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8170    7.6381    5.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0932    7.9417    5.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3221    7.3975    7.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5298    7.6307    7.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5125    8.4179    7.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2815    8.9892    6.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0754    8.7572    5.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5138    5.6737    4.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8503    5.8970    2.9394 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9919    4.4082    4.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8188    3.3806    3.6626 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6521    3.1923    2.4878 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1354    3.9001    1.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9732    3.2574    0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7847    1.8351    0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6241    0.7295   -0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2487   -0.4657    0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1098   -0.5488    1.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3101    0.5715    2.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6056    1.7775    1.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9149    9.2032    4.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9057    2.9280    3.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6975    3.4491    2.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2158    4.9838    1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0680    3.6669    1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5963    3.4720   -0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7074    0.8094   -1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0285   -1.3322   -0.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8024   -1.4922    2.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1633    0.5007    3.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
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  5 22  2  0  0  0  0
  6  7  1  0  0  0  0
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  8 10  1  0  0  0  0
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 10 20  2  0  0  0  0
 11 12  1  0  0  0  0
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 24 25  1  0  0  0  0
 24 32  1  0  0  0  0
 24 23  1  0  0  0  0
 24 45  1  1  0  0  0
 25 26  1  0  0  0  0
 25 46  1  0  0  0  0
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 26 48  1  0  0  0  0
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 28 29  2  0  0  0  0
 28 50  1  0  0  0  0
 29 30  1  0  0  0  0
 29 51  1  0  0  0  0
 30 31  2  0  0  0  0
 30 52  1  0  0  0  0
 31 32  1  0  0  0  0
 31 53  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-25, 1893👍, 0💬