Molecule FYI-1005517

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A

Molecule Summary:

ID: FYI-1005517
Names:
InChIKey: CWRAGWOVSSKQMP-UHFFFAOYSA-N
SMILES: O=c2[nH]c1ccccc1c2=Nc3ccccc3I

Received at FYIcenter.com on: 2023-11-01

Molecule ID: FYI-1005517 Edit

Molecule Structure InChIKey: CWRAGWOVSSKQMP-UHFFFAOYSA-N

Molecule Structure SMILES String: O=c2[nH]c1ccccc1c2=Nc3ccccc3I

Download SDF Download SVG Structure in 2D SDF:

FYI-1005517
FYIcenter.com

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.9557    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    0.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    0.6458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4349    2.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8675    3.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9308    4.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5613    4.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    2.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.0292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.4292    0.0000 I   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
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
  9  4  1  0  0  0  0
 10  9  1  0  0  0  0
 10  2  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17 12  1  0  0  0  0
 18 17  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005517-3D
FYIcenter.com

 27 29  0     0  0  0  0  0  0999 V2000
   -3.3298   -1.9775    1.8631 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2878   -3.1160   -0.7350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6841   -1.1772    0.0471 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.4361   -0.4421 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3517    0.1883    0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6383   -0.9134   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370   -0.2048   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6041   -1.9719   -0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7499   -0.2823   -0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0238    1.5170    0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7811    0.8267    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0167    2.4104    0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4015    2.0540    0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9737   -0.4216    0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5661    0.7777   -1.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0037    0.4905    0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5962    1.6899   -1.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8150    1.5463   -0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9454   -2.1404    0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088    1.7985    0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8151    0.5709   -0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8110    3.4224    1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1438    2.8341    0.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6523    0.8979   -1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9626    0.4004    0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4536    2.5055   -1.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6178    2.2552   -0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  8  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  2  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
$$$$

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2023-11-09, 2576👍, 0💬