Molecule FYI-1012684

A

Molecule Summary:

ID: FYI-1012684
Names:
InChIKey: LLKKKJJUWZVUAK-UHFFFAOYSA-N
SMILES: O=C(CCC2C(=O)Nc1ccc(Cl)cc1C2OC3CCCCC3)c4cccs4

Received at FYIcenter.com on: 2024-10-09

Molecule ID: FYI-1012684 Edit

Molecule Structure InChIKey: LLKKKJJUWZVUAK-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(CCC2C(=O)Nc1ccc(Cl)cc1C2OC3CCCCC3)c4cccs4

Download SDF Download SVG Structure in 2D SDF:

FYI-1012684
FYIcenter.com

 28 31  0  0  0  0  0  0  0  0999 V2000
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    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
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    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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    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450    9.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124   10.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124   10.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6374    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
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  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
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 14  9  1  0  0  0  0
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 23  8  1  0  0  0  0
 24 23  1  0  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  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1012684-3D
FYIcenter.com

 52 55  0  0  1  0  0  0  0  0999 V2000
    2.4385    0.6901   -2.6899 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8580   -0.1383   -1.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6312   -1.4468   -1.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0213   -2.6567   -1.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9725   -3.8524   -0.8555 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2114   -5.0390   -0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9814   -5.0789   -0.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9630   -6.1617   -0.0511 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3559   -6.1575   -0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0415   -7.3704   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4351   -7.3637   -0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1292   -6.1563   -0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8467   -6.1489   -0.3029 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4432   -4.9491   -0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457   -4.9364   -0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2858   -3.6255   -0.0546 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0361   -3.0871    1.2487 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1201   -2.6164    2.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1160   -1.6418    1.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5543   -1.6543    1.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1196   -2.9851    2.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1734   -3.9402    3.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6686   -3.7065    3.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5547    0.2097   -1.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5126   -0.8772   -0.6233 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5378   -1.1515   -1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1826   -3.0033   -1.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6193   -2.3875   -0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1631   -4.6622    2.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4835    2.3342   -1.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  2  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
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 12 13  1  0  0  0  0
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 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
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 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
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 21 22  1  0  0  0  0
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 24 25  2  0  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 25 50  1  0  0  0  0
 26 27  2  0  0  0  0
 26 51  1  0  0  0  0
 27 28  1  0  0  0  0
 27 52  1  0  0  0  0
M  END
$$$$

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2024-11-23, 480👍, 0💬