Molecule FYI-1013402

A

Molecule Summary:

ID: FYI-1013402
Names:
InChIKey: WCJHSHIKBWIDPY-UHFFFAOYSA-N
SMILES: O=C(CCc2nc1ccccc1o2)Nc3ccc(C(F)(F)F)cc3

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

Molecule ID: FYI-1013402 Edit

Molecule Structure InChIKey: WCJHSHIKBWIDPY-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(CCc2nc1ccccc1o2)Nc3ccc(C(F)(F)F)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1013402
FYIcenter.com

 24 26  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 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3152    6.9083    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2276    6.3959    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.7152    4.4835    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 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  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 13 12  2  0  0  0  0
 13  4  1  0  0  0  0
 14  2  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 23 18  1  0  0  0  0
 24 23  1  0  0  0  0
 24 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013402-3D
FYIcenter.com

 37 39  0  0  0  0  0  0  0  0999 V2000
    2.0734    1.1138    0.2385 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3196   -0.0445   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9463   -0.9949    0.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8988   -1.6616    1.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0198   -2.5735    1.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2902   -3.1947   -0.1192 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322   -3.8796   -0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041   -4.7350   -1.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4903   -5.2929   -1.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4168   -5.0026   -0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0930   -4.1502    0.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8084   -3.6235    0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2379   -2.7831    1.5112 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0437   -0.6250   -1.3173 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5360    0.0346   -2.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5358    1.4248   -2.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9669    2.0298   -3.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3913    1.2562   -4.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2856    1.9063   -5.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2689    3.2683   -5.8813 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2871    1.5625   -7.1084 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5979    1.5556   -6.0258 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4383   -0.1414   -4.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137   -0.7459   -3.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6319   -0.4065    1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5628   -1.7346    0.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2928   -0.9045    2.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4059   -2.2483    2.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5136   -4.9584   -2.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7749   -5.9653   -2.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4074   -5.4504   -0.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7950   -3.9137    1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0384   -1.6432   -1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9747    2.0686   -1.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9673    3.1171   -3.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095   -0.7677   -5.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0177   -1.8309   -3.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  2  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  2  0  0  0  0
 16 17  2  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
$$$$

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2024-12-18, 1196👍, 0💬