Molecule FYI-1001430

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A

Molecule Summary:

ID: FYI-1001430
SMILES: FC(F)(F)OC1=CC(=CC(Br)=C1)C(=O)N[C@@H](C)C2N(N=CN=2)C3C=C(C(C)F)N=CN=3

Received at FYIcenter.com on: 2022-07-25

Molecule ID: FYI-1001430 Edit

Molecule Structure SMILES String: FC(F)(F)OC1=CC(=CC(Br)=C1)C(=O)N[C@@H](C)C2N(N=CN=2)C3C=C(C(C)F)N=CN=3

Download SDF Download SVG Structure in 2D SDF:

FYI-1001430
FYIcenter.com

 31 33  0  0  1  0  0  0  0  0999 V2000
   13.5921    4.7124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8921    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1045    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1921    2.2876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6797    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4673    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2547    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0423    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0423    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2547    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2547    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.4673    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8299    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8299    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6175    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4050    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4050    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1926    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9137    4.0694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9768    3.0290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6768    1.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0463    2.1077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6225    5.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6629    6.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    7.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4122    8.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7438    8.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1212   10.0512    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403    8.1777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    5.8715    0.0000 N   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  2  1  0  0  0  0
  5  2  1  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  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  2  0  0  0  0
 12  6  1  0  0  0  0
 13  8  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  6  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  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
 22 18  2  0  0  0  0
 23 19  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 26  1  0  0  0  0
 29 25  1  0  0  0  0
 30 29  2  0  0  0  0
 31 30  1  0  0  0  0
 31 23  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001430-3D
FYIcenter.com

 46 48  0  0  1  0  0  0  0  0999 V2000
    7.8056   -7.0132   -1.1090 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7874   -7.8049   -1.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -9.0684   -1.1825 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7584   -7.7731   -2.9344 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0940   -7.4510   -1.1522 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2064   -6.3855   -0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5244   -5.1777   -0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6402   -4.1440    0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5439   -4.3527    1.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2844   -5.5161    1.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5274   -5.6590    3.0542 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.1167   -6.5472    0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7964   -2.9157    0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0444   -2.9107   -0.8005 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7819   -1.7777    0.9533 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6082   -1.3842    2.0895 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1931   -2.2435    3.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0487   -1.3835    1.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1701   -1.0180    2.3225 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2938   -1.3294    1.6142 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7993   -1.7624    0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4491   -1.7325    0.3849 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2484   -0.4027    3.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4838    0.0244    4.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4985    0.6995    5.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7802    1.3397    5.7115 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.2169    0.7759    7.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8191    1.1719    4.8365 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3802    0.8754    5.9756 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2400    0.3905    5.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1097   -0.2146    4.2905 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8737   -5.0379   -1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7678   -3.6144    2.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6718   -7.4704    0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2288   -1.0459    0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3382   -0.3452    2.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8687   -3.2552    3.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2989   -1.8167    3.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9644   -2.3524    4.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4355   -2.1210   -0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3912   -0.1068    3.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6105    2.4188    5.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4051   -0.3005    6.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4615    0.9403    7.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1521    1.2481    7.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3426    0.4994    6.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 34  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  1  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 23 24  1  0  0  0  0
 23 31  2  0  0  0  0
 24 25  2  0  0  0  0
 24 41  1  0  0  0  0
 25 26  1  0  0  0  0
 25 29  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 46  1  0  0  0  0
M  END
$$$$

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2022-08-27, 2776👍, 0💬