Molecule FYI-1013727

A

Molecule Summary:

ID: FYI-1013727
Names:
InChIKey: LHJCOWZYTVBCNA-UHFFFAOYSA-N
SMILES: O=C(O)C4=CC(c1ccccc1F)n3ncc(C2CCCC2)c3N4

Received at FYIcenter.com on: 2025-01-23

Molecule ID: FYI-1013727 Edit

Molecule Structure InChIKey: LHJCOWZYTVBCNA-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(O)C4=CC(c1ccccc1F)n3ncc(C2CCCC2)c3N4

Download SDF Download SVG Structure in 2D SDF:

FYI-1013727
FYIcenter.com

 24 27  0  0  0  0  0  0  0  0999 V2000
    8.4871    6.5792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    7.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    8.6792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    6.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.1792    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    5.1792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4168    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8877    2.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.1792    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  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
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 23 14  1  0  0  0  0
 24 23  1  0  0  0  0
 24  4  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013727-3D
FYIcenter.com

 42 45  0  0  1  0  0  0  0  0999 V2000
    1.0610   -0.0632   -0.1742 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2489    0.2057   -0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0784   -0.1234   -1.2151 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9905    0.9372    0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982    0.8950    2.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2419    1.5506    3.2804 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4919    0.5818    4.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9617    0.8358    5.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1746   -0.0643    6.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9169   -1.2244    6.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4589   -1.4825    5.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2441   -0.5831    4.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7672   -0.8634    3.0299 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4961    2.1874    2.8363 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2712    2.9227    3.6624 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2384    3.3663    2.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    2.9848    1.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9449    3.3422    0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2597    4.1856   -0.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0939    3.9799   -1.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9589    2.7456   -1.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4694    2.1414   -0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9076    2.2296    1.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1758    1.5967    0.5740 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0112    3.0457   -1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2861    1.8602   -0.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3 25  1  0  0  0  0
  4  5  2  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
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  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  2  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
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 16 32  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-02-16, 1040👍, 0💬