Molecule FYI-1013441

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A

Molecule Summary:

ID: FYI-1013441
Names:
InChIKey: DKUPMTSLQBPULR-UHFFFAOYSA-N
SMILES: O=C(CCc2nc1ccccc1s2)Nc3ccc(Br)cc3

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

Molecule ID: FYI-1013441 Edit

Molecule Structure InChIKey: DKUPMTSLQBPULR-UHFFFAOYSA-N

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

Download SDF Download SVG Structure in 2D SDF:

FYI-1013441
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 Br  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-1013441-3D
FYIcenter.com

 34 36  0     0  0  0  0  0  0999 V2000
   -8.3483    0.2590    0.0635 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.2500   -0.6647   -1.5176 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6678   -1.7932    0.2244 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1814   -0.3490    1.0413 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2786    0.4520   -0.0965 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0892   -1.2486    0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -0.1249   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4783   -0.7465    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6655   -0.0404   -0.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4385    0.0590    0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3918   -0.6119    0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8888    0.3343   -1.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4740    0.5513    1.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6925    0.4069   -0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8968    0.8183   -0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6943    0.9262    0.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4120    1.5794   -0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3268   -0.8086    0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8056    1.5352   -0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7206   -0.8528    0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4599    0.3191    0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9068   -2.0219   -0.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9462   -1.7448    1.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1679    0.3725   -1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2085    0.6316    0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8799    1.3770   -0.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0540    0.2527   -2.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3267    0.6398    2.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8512    1.1139   -0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4900    1.3048    1.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9122    2.5318   -0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8266   -1.7566    0.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3670    2.4574   -0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2163   -1.8081    0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  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
 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, 1362👍, 0💬