Molecule FYI-1013467

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A

Molecule Summary:

ID: FYI-1013467
Names:
InChIKey: IEYFHPLVEWJORX-UHFFFAOYSA-N
SMILES: O=C(CCc2nc1ccccc1s2)Nc3ccc(F)cc3

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

Molecule ID: FYI-1013467 Edit

Molecule Structure InChIKey: IEYFHPLVEWJORX-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(CCc2nc1ccccc1s2)Nc3ccc(F)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1013467
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
   12.8028    4.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0152    5.6959    0.0000 F   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 S   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  7  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-1013467-3D
FYIcenter.com

 34 36  0     0  0  0  0  0  0999 V2000
    3.2236   -0.6651   -1.5182 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8242    0.2760    0.0554 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6940   -1.7941    0.2239 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1553   -0.3502    1.0408 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3049    0.4511   -0.0962 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0630   -1.2495    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0208   -0.1257   -0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4520   -0.7474    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6392   -0.0411   -0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4124    0.0580    0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4180   -0.6128    0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8624    0.3338   -1.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4479    0.5500    1.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7187    0.4061   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8705    0.8175   -0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6682    0.9251    0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4383    1.5785   -0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3529   -0.8094    0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8320    1.5343   -0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7466   -0.8536    0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4861    0.3183    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8805   -2.0225   -0.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9201   -1.7460    1.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1415    0.3719   -1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1824    0.6306    0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9062    1.3761   -0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0276    0.2527   -2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3006    0.6382    2.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8249    1.1133   -0.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4640    1.3035    1.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9389    2.5310   -0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8528   -1.7574    0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4081    2.4465   -0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2575   -1.7996    0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 21  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
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
$$$$

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2025-01-07, 732👍, 0💬