Molecule Editor

Molecule ID: FYI-1008070 Edit

Molecule Structure InChIKey: PSBBWFNMHDUTRH-DLBZAZTESA-N

Molecule Structure SMILES String: C[C@@]3(c2nc(NC(=O)c1ncc(C(F)(F)F)cc1Cl)ccc2F)CO[C@@](C)(C(F)(F)F)C(N)=N3

Download SDF Download SVG Structure in 2D SDF:

FYI-1008070
FYIcenter.com

 34 36  0  0  1  0  0  0  0  0999 V2000
   10.9120    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    8.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    8.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.8124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.8124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   10.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8747   10.3124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   11.7124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6747   10.3124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.2124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    2.4248    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.1124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
  9  2  1  0  0  0  0
  5 10  1  6  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  1  0  0  0  0
  2 14  1  1  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  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
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 25 20  1  0  0  0  0
 26 25  1  0  0  0  0
 27 23  1  0  0  0  0
 28 27  1  0  0  0  0
 29 27  1  0  0  0  0
 30 27  1  0  0  0  0
 31 16  2  0  0  0  0
 32 31  1  0  0  0  0
 33 32  2  0  0  0  0
 33 14  1  0  0  0  0
 34 33  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008070-3D
FYIcenter.com

 49 51  0     1  0  0  0  0  0999 V2000
    3.9964    0.5262   -3.0012 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.3232   -2.4089   -1.0692 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4856   -3.5714   -0.8743 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4107   -2.6871    0.8943 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7351    2.9971    0.1100 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8847   -1.9215   -0.5801 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1375   -0.7991    1.2649 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9822   -2.6346    1.2650 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0703   -1.4403    0.0083 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5512    2.5483   -1.0861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6316    0.7617    0.8466 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3455    0.2360   -0.6288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9481    0.7498    0.7229 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3260    0.9296    0.0981 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0539    0.4904    1.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2957    0.4973    1.4051 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3337   -1.2379   -0.6141 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0487   -1.0179    1.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1082   -0.0092   -0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1853    1.2946    0.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3656    0.9519    2.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1623   -2.5133   -0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0365   -1.0471   -2.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4909    2.5035    0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0276    1.4534    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4605    3.1979   -0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1744    2.6697   -0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4724    1.4870   -0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7201    0.7003   -0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4578    0.2354   -1.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9888   -0.7282    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6124   -0.4916   -1.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1825   -0.2201    1.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2182   -1.5019    0.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0697   -1.2819    1.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7909   -1.5699    1.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1546    0.4184    3.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5879    2.0232    2.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4172    0.7719    3.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4295   -1.8718   -2.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9472   -0.9736   -2.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4558   -0.1306   -2.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7460   -0.3592   -1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9031    1.0251   -0.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6619    4.1487   -1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5685    3.2655   -1.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4245    0.0377    0.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2166   -0.8722   -1.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4254   -0.3727    2.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4 22  1  0  0  0  0
  5 24  1  0  0  0  0
  6 34  1  0  0  0  0
  7 34  1  0  0  0  0
  8 34  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 28  2  0  0  0  0
 11 16  1  0  0  0  0
 11 19  2  0  0  0  0
 12 19  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 20  1  0  0  0  0
 13 25  2  0  0  0  0
 14 25  1  0  0  0  0
 14 28  1  0  0  0  0
 14 47  1  0  0  0  0
 15 29  1  0  0  0  0
 15 33  2  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 19  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 20 24  2  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 32  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 48  1  0  0  0  0
 33 49  1  0  0  0  0
M  END
$$$$