Molecule FYI-1007176

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A

Molecule Summary:

ID: FYI-1007176
Names:
InChIKey: JQTXSMCWTDCVNN-MDZDMXLPSA-N
SMILES: Oc2cc(/C=C/c1ccccc1F)nc3ccccc23

Received at FYIcenter.com on: 2024-02-06

Molecule ID: FYI-1007176 Edit

Molecule Structure InChIKey: JQTXSMCWTDCVNN-MDZDMXLPSA-N

Molecule Structure SMILES String: Oc2cc(/C=C/c1ccccc1F)nc3ccccc23

Download SDF Download SVG Structure in 2D SDF:

FYI-1007176
FYIcenter.com

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2125    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 14 15  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007176-3D
FYIcenter.com

 32 34  0     0  0  0  0  0  0999 V2000
    3.3941   -1.7265    1.5886 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4990    2.6234    0.7568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1690   -0.4790   -0.3781 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5494   -0.6985   -0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4020    0.3479    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6015    0.7443   -0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8090    1.6730    0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3314    1.8081    0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1026   -1.9493   -0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7819    0.1506    0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8325    0.8683   -0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4813   -2.1493   -0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3178   -1.1024   -0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684   -0.1521    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1360   -0.0721   -0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9407   -0.8745    0.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7202    0.8093   -1.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3297   -0.7956    0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1093    0.8884   -1.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9140    0.0859   -0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5863   -1.2341   -0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8970    2.7755    0.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4656   -2.7763   -0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4484    0.9538    0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    1.8626   -0.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9038   -3.1235   -0.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3895   -1.2642   -0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951   -1.1297    0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1243    1.4366   -1.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9561   -1.4205    1.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5645    1.5717   -1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9955    0.1467   -0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  2  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
$$$$

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2024-02-18, 746👍, 0💬