Molecule FYI-1013412

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A

Molecule Summary:

ID: FYI-1013412
Names:
InChIKey: KUSRGCBFGCTKJH-UHFFFAOYSA-N
SMILES: O=C(CCc2nc1ccccc1o2)Nc3cccc(I)c3

Received at FYIcenter.com on: 2024-12-11

Molecule ID: FYI-1013412 Edit

Molecule Structure InChIKey: KUSRGCBFGCTKJH-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(CCc2nc1ccccc1o2)Nc3cccc(I)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1013412
FYIcenter.com

 21 23  0  0  0  0  0  0  0  0999 V2000
    7.9531    4.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    2.8959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8028    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0152    2.8959    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   12.8028    4.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    5.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    4.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7407    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    3.4653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1695    1.5036    0.0000 O   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  1  0  0  0  0
  8  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10  4  1  0  0  0  0
 11  2  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20 15  1  0  0  0  0
 21 20  1  0  0  0  0
 21 13  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013412-3D
FYIcenter.com

 34 36  0     0  0  0  0  0  0999 V2000
   -3.3681   -3.5763    1.3637 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.8919    0.8523   -1.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3375    3.1500   -0.7594 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5205    0.7192    1.1487 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0466    1.3073    0.6703 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7308    2.9079    0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850    3.2361    0.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0689    1.4764    0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2733   -0.4349   -0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6572   -0.5124    0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7770    2.5745    0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2878   -1.5005   -1.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0960   -1.7434    1.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0497    0.4061    0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7283   -2.7212   -1.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1247   -2.8429    0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1815   -0.8366    0.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9075    0.7607   -0.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1709   -1.7247    0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8969   -0.1274   -1.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0286   -1.3702   -0.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5271    3.4453    0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    3.3073   -0.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2196    4.3195    0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4021    2.9171    1.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4693    0.9717    1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9786   -1.3959   -2.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4052   -1.8492    2.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631   -3.5948   -1.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4610   -3.8077    0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5079   -1.1061    1.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8686    1.7038   -1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5656    0.1478   -2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8064   -2.0471   -0.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  2  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 12 15  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  1  0  0  0  0
 13 28  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
$$$$

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2024-12-18, 1032👍, 0💬