Molecule FYI-1002472

A

Molecule Summary:

ID: FYI-1002472
Names:
InChIKey: PAIAVJGQWRQLEQ-UHFFFAOYSA-N
SMILES: CC(C=O)CC#CCN2CCN(C(=O)COc1ccc(Cl)cc1NC(N)=O)C(C)C2

Received at FYIcenter.com on: 2023-04-03

Molecule ID: FYI-1002472 Edit

Molecule Structure InChIKey: PAIAVJGQWRQLEQ-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C=O)CC#CCN2CCN(C(=O)COc1ccc(Cl)cc1NC(N)=O)C(C)C2

Download SDF Download SVG Structure in 2D SDF:

FYI-1002472
FYIcenter.com

 30 31  0  0  0  0  0  0  0  0999 V2000
   14.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8000    4.8498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    8.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  3  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 13 14  2  0  0  0  0
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 17 18  2  0  0  0  0
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 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
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 12 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30  9  1  0  0  0  0
 23 17  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002472-3D
FYIcenter.com

 57 58  0  0  1  0  0  0  0  0999 V2000
    1.6357    0.9094   -3.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9157    0.6412   -3.0874 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6978   -0.4872   -3.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3162   -1.1388   -4.7035 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3295    1.2369   -0.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1727    0.0348   -0.9019 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6845   -1.3613   -0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3215   -1.7948    0.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2553   -1.2370    1.7905 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8903   -2.0808    2.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7822   -1.4666    3.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0381    0.2546    6.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4939    1.2802    7.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5283    2.2253    8.4269 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.1255    1.5433    7.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2620    0.7986    6.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3406    1.0973    2.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0057    0.0136   -3.9091 H   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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  3  4  2  0  0  0  0
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 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
M  END
$$$$

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2023-04-26, 1834👍, 0💬