Molecule FYI-1007865

A

Molecule Summary:

ID: FYI-1007865
Names:
InChIKey: TWFRQZOHVOYBRT-UHFFFAOYSA-N
SMILES: O=[N+](O)c4ccc(CN1CCOCC1)c(Nc3ccnc(Nc2ccc(Br)cc2)n3)c4

Received at FYIcenter.com on: 2024-03-19

Molecule ID: FYI-1007865 Edit

Molecule Structure InChIKey: TWFRQZOHVOYBRT-UHFFFAOYSA-N

Molecule Structure SMILES String: O=[N+](O)c4ccc(CN1CCOCC1)c(Nc3ccnc(Nc2ccc(Br)cc2)n3)c4

Download SDF Download SVG Structure in 2D SDF:

FYI-1007865
FYIcenter.com

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2125   10.4999    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    9.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    0.0000    0.0000 O   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  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
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  7  2  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  2  0  0  0  0
 14  9  1  0  0  0  0
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 17 16  2  0  0  0  0
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 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
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 21 16  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  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
 28 23  1  0  0  0  0
 29 18  1  0  0  0  0
 30 29  2  0  0  0  0
 31 29  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007865-3D
FYIcenter.com

 53 56  0  0  0  0  0  0  0  0999 V2000
    2.8702    1.3517    0.0488 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3083    0.2813    0.1658 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9938    0.1918   -0.2360 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9971   -0.8616    0.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3158   -2.0637    0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9852   -3.1652    1.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3439   -3.0993    1.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9197   -4.3764    2.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1250   -4.3829    3.8474 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6289   -5.7093    4.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5486   -6.7891    4.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261   -6.3294    5.4024 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9425   -4.0290    4.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0432   -1.8835    1.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3522   -1.6035    2.0684 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5193   -2.3842    1.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5823   -2.1579    2.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6879   -2.9436    2.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7680   -3.8762    1.5986 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7277   -3.9878    0.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8046   -4.8939   -0.2986 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5536   -6.0712   -0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9044   -6.8148    0.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7245   -7.9415    0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2267   -8.3203   -0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3798   -9.8127   -0.7074 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.8987   -7.5956   -1.7247 C   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 32  1  0  0  0  0
  4  5  1  0  0  0  0
  4 31  2  0  0  0  0
  5  6  2  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  2  0  0  0  0
  8  9  1  0  0  0  0
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  9 14  1  0  0  0  0
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 21 30  1  0  0  0  0
 22 23  1  0  0  0  0
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 23 24  1  0  0  0  0
 23 29  2  0  0  0  0
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 25 26  1  0  0  0  0
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 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
 31 53  1  0  0  0  0
M  END
$$$$

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2024-03-23, 142👍, 0💬