Molecule FYI-1004449

A

Molecule Summary:

ID: FYI-1004449
Names:
InChIKey: CDYNXYXMKHYEIF-UHFFFAOYSA-N
SMILES: COc4ccc(C(=O)Nc3cccc(c2cnc1[nH]ccc1c2C)c3C)cc4

Received at FYIcenter.com on: 2023-09-06

Molecule ID: FYI-1004449 Edit

Molecule Structure InChIKey: CDYNXYXMKHYEIF-UHFFFAOYSA-N

Molecule Structure SMILES String: COc4ccc(C(=O)Nc3cccc(c2cnc1[nH]ccc1c2C)c3C)cc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1004449
FYIcenter.com

 28 31  0  0  0  0  0  0  0  0999 V2000
   10.9119    6.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.7158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.2158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4155    0.1464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8078    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3772    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.3158    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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 15 14  2  0  0  0  0
 15  9  1  0  0  0  0
 16  5  2  0  0  0  0
 16  1  1  0  0  0  0
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 19 18  1  0  0  0  0
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 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
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 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 27 19  1  0  0  0  0
 27 23  2  0  0  0  0
  1 20  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004449-3D
FYIcenter.com

 49 52  0  0  0  0  0  0  0  0999 V2000
    2.4420   -1.7488    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8061   -0.3807    0.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4266    0.1855    1.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7070   -0.4390    2.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3632    0.2531    3.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7178    1.5899    3.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4292    2.4049    4.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1571    3.3180    3.8193 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2074    2.0597    5.5468 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7233    2.7190    6.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3032    3.9838    6.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9033    4.5930    7.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9187    3.9442    8.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2519    2.7216    9.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2720    2.1693   10.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5500    0.8062   10.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5673    0.1219   11.9086 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3993    0.9271   12.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4159    0.5000   14.2644 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3488    1.5773   15.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2028    2.7051   14.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2035    2.2998   12.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0804    2.9602   11.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    4.4411   11.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6438    2.0929    7.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4474    2.2186    1.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7976    1.5180    0.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0242   -2.0587   -0.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6013   -0.2784    4.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6839   -0.0221    7.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7381    3.2569    1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5896    2.0128    0.0059 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 31  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 28  2  0  0  0  0
  4  5  2  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 15 16  1  0  0  0  0
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 16 38  1  0  0  0  0
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 20 21  2  0  0  0  0
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 26 47  1  0  0  0  0
 27 28  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
$$$$

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2023-09-10, 448👍, 0💬