Molecule FYI-1000962

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Molecule Summary:

ID: FYI-1000962
SMILES: CCCc1ccccc1NCC(C)c1ccc(N[SH](C)(=O)Nc2cccnc2C(N)=O)cn1

Received at FYIcenter.com on: 2021-08-19

Molecule ID: FYI-1000962 Edit

Molecule Structure SMILES String: CCCc1ccccc1NCC(C)c1ccc(N[SH](C)(=O)Nc2cccnc2C(N)=O)cn1

Download SDF Download SVG Structure in 2D SDF:

FYI-1000962
FYIcenter.com

 33 35  0  0  0  0  0  0  0  0999 V2000
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    7.0000    0.0000 C   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
   13.3369    7.0000    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
   15.7617    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8498    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    3.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
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  9  8  2  0  0  0  0
  9  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
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 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  2  0  0  0  0
 22 19  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 28 23  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 29  2  0  0  0  0
 32 17  1  0  0  0  0
 33 32  2  0  0  0  0
 33 14  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1000962-3D
FYIcenter.com

 65 67  0  0  1  0  0  0  0  0999 V2000
    8.4636    1.8349   -5.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0081    0.7279   -6.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8818   -0.1440   -6.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.6353   -7.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5270    1.2278   -8.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7682    1.9566   -9.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    2.1023   -9.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7915    1.5315   -8.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    0.7941   -7.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8429    0.2529   -6.4857 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4152    0.4815   -6.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8804   -0.1211   -4.9422 C   0  0  3  0  0  0  0  0  0  0  0  0
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    1.3754    0.0806   -4.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4984   -1.0207   -4.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8841   -0.8157   -4.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1708   -0.0938   -5.2369 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7872    0.6546   -4.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4021    1.0467   -6.2393 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  2  3  1  0  0  0  0
  2 37  1  0  0  0  0
  2 38  1  0  0  0  0
  3  4  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  4  5  1  0  0  0  0
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  5 41  1  0  0  0  0
  6  7  1  0  0  0  0
  6 42  1  0  0  0  0
  7  8  2  0  0  0  0
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  8  9  1  0  0  0  0
  8 44  1  0  0  0  0
  9 10  1  0  0  0  0
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 20 58  1  0  0  0  0
 22 23  1  0  0  0  0
 22 59  1  0  0  0  0
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 23 28  2  0  0  0  0
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 25 26  1  0  0  0  0
 25 61  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 31  2  0  0  0  0
 30 63  1  0  0  0  0
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 32 33  1  0  0  0  0
 32 65  1  0  0  0  0
M  END
$$$$

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2021-11-13, 2302👍, 0💬