Molecule FYI-1001428

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Molecule Summary:

ID: FYI-1001428
SMILES: CNC(=O)C1N=CC(=NC=1)N2C(=NC=N2)[C@H](C)NC(=O)C3C=C(C=C(OC(F)(F)F)C=3)C4CC4

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

Molecule ID: FYI-1001428 Edit

Molecule Structure SMILES String: CNC(=O)C1N=CC(=NC=1)N2C(=NC=N2)[C@H](C)NC(=O)C3C=C(C=C(OC(F)(F)F)C=3)C4CC4

Download SDF Download SVG Structure in 2D SDF:

FYI-1001428
FYIcenter.com

 32 34  0  0  1  0  0  0  0  0999 V2000
   14.1305    3.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3075    4.5754    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.9153    4.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9785    5.4694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0374    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    4.3876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    6.8124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8458    3.5076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2153    3.2165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8054    2.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4739    3.0035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4336    2.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7247    0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0562    0.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0965    1.2015    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  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  8  1  1  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  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
 16 11  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 17  1  0  0  0  0
 21 13  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 24 21  1  0  0  0  0
 25  5  1  0  0  0  0
 26 25  1  0  0  0  0
 26  3  2  0  0  0  0
 27 25  1  0  0  0  0
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 31 30  1  0  0  0  0
 32 31  2  0  0  0  0
 32 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001428-3D
FYIcenter.com

 54 57  0  0  1  0  0  0  0  0999 V2000
    5.1794    9.6932   -5.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3188    8.5154   -4.2884 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9634    7.3876   -4.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3611    7.2470   -5.9018 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2051    6.3342   -3.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7224    6.5403   -2.4686 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653    5.5872   -1.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8785    4.4976   -1.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3256    4.2959   -3.1356 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9706    5.2279   -4.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2943    3.6239   -0.8326 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2315    2.5966   -0.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3305    2.0865    0.3655 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4318    2.7935    1.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7980    3.7562    0.4308 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9895    2.1186   -2.0648 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6431    0.7601   -1.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0119    3.0942   -2.4409 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4558    3.1681   -3.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0325    2.4255   -4.6347 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4977    4.1875   -4.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2454    4.0187   -5.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1770    4.9786   -5.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3638    6.1134   -4.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6617    6.2785   -3.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7531    7.3820   -2.9009 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0468    7.9052   -2.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0572    7.2944   -3.2643 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0665    9.2196   -2.9231 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2723    7.7846   -1.2845 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6957    5.3392   -3.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8681    4.8284   -7.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7791    3.6460   -7.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3558    5.0274   -7.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3019   10.2493   -4.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0717    9.4230   -6.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0751   10.3084   -4.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1248    8.5560   -3.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6814    5.7560   -0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3469    5.0662   -5.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2353    2.6045    2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2963    1.9732   -2.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3364    0.8213   -0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2132    0.3981   -2.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8848    0.0075   -1.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5513    3.5264   -1.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0755    3.1356   -5.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0485    6.8817   -5.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0783    5.5422   -2.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2652    5.1421   -7.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7216    3.1566   -8.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9977    2.9743   -6.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7074    5.4681   -8.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9651    5.2768   -6.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  2  3  1  0  0  0  0
  2 38  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 39  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 40  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 16 18  1  0  0  0  0
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 18 19  1  0  0  0  0
 18 46  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 31  2  0  0  0  0
 22 23  2  0  0  0  0
 22 47  1  0  0  0  0
 23 24  1  0  0  0  0
 23 32  1  0  0  0  0
 24 25  2  0  0  0  0
 24 48  1  0  0  0  0
 25 26  1  0  0  0  0
 25 31  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 31 49  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 50  1  0  0  0  0
 33 34  1  0  0  0  0
 33 51  1  0  0  0  0
 33 52  1  0  0  0  0
 34 53  1  0  0  0  0
 34 54  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2022-08-27, 2183👍, 0💬