Molecule FYI-1007685

A

Molecule Summary:

ID: FYI-1007685
Names:
InChIKey: JDDBPMCTTAHZJO-UHFFFAOYSA-N
SMILES: Brc6ccc(C5c1c(ccc2ccccc12)Oc4ccc3ccccc3c45)cc6

Received at FYIcenter.com on: 2024-03-12

Molecule ID: FYI-1007685 Edit

Molecule Structure InChIKey: JDDBPMCTTAHZJO-UHFFFAOYSA-N

Molecule Structure SMILES String: Brc6ccc(C5c1c(ccc2ccccc12)Oc4ccc3ccccc3c45)cc6

Download SDF Download SVG Structure in 2D SDF:

FYI-1007685
FYIcenter.com

 29 34  0  0  0  0  0  0  0  0999 V2000
    2.4150    0.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    0.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    2.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4150    2.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6225    2.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6225    0.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4150    4.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076    5.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0375    0.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0375    2.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8299    2.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2449    0.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4524    0.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4524    2.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2449    2.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6599    2.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6599    4.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4524    5.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2449    4.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8299    4.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0375    5.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0375    6.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8299    7.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6225    6.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6225    5.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7137    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8298    8.5421    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
 11 12  1  0  0  0  0
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  5 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 12 17  2  0  0  0  0
 11 14  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 17 21  1  0  0  0  0
 16 18  1  0  0  0  0
 13 22  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 22 23  2  0  0  0  0
  6 28  1  0  0  0  0
 11 28  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007685-3D
FYIcenter.com

 46 51  0     0  0  0  0  0  0999 V2000
    0.0007    5.5381   -0.9712 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0005   -3.1554    0.0501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -0.3746    0.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2676   -1.0819    0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2681   -1.0816    0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    1.0620    0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1768   -2.4482    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1775   -2.4479    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5335   -0.4253    0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5339   -0.4248    0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6717   -1.1878   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6721   -1.1870   -0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3039   -3.1815   -0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3046   -3.1808   -0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5412   -2.5548   -0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5418   -2.5538   -0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009    2.0685    1.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3767   -0.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7392    0.9525    0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7394    0.9527    0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9340   -0.5790   -0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9343   -0.5780   -0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0004    1.5444    0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0005    1.5449    0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012    3.4050    0.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    2.7131   -1.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0984    0.7781    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0009    3.7273   -0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003   -0.4459    1.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2246   -4.2419   -0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4070   -3.1486   -0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4076   -3.1474   -0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0004    0.6026   -1.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.6262    0.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8086   -1.1622   -0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1306    2.5954    0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1306    2.5958    0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015    4.1831    1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    2.9471   -2.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0822    1.2318   -0.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0822    1.2329   -0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 30  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6 17  2  0  0  0  0
  6 18  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  2  0  0  0  0
 10 12  1  0  0  0  0
 10 20  2  0  0  0  0
 11 15  1  0  0  0  0
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 14 16  2  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 25  1  0  0  0  0
 17 35  1  0  0  0  0
 18 26  2  0  0  0  0
 18 36  1  0  0  0  0
 19 23  1  0  0  0  0
 19 37  1  0  0  0  0
 20 24  1  0  0  0  0
 20 38  1  0  0  0  0
 21 27  1  0  0  0  0
 21 39  1  0  0  0  0
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 22 40  1  0  0  0  0
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 25 29  2  0  0  0  0
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 26 29  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
M  END
$$$$

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2024-03-17, 950👍, 0💬