Molecule FYI-1001433

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A

Molecule Summary:

ID: FYI-1001433
SMILES: CSC1N=C([C@H](C)NC(=O)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)N(N=1)C3=NC=CC=N3

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

Molecule ID: FYI-1001433 Edit

Molecule Structure SMILES String: CSC1N=C([C@H](C)NC(=O)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)N(N=1)C3=NC=CC=N3

Download SDF Download SVG Structure in 2D SDF:

FYI-1001433
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-1001433-3D
FYIcenter.com

 46 48  0  0  1  0  0  0  0  0999 V2000
    0.2720   -3.0460    9.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0549   -3.3966    7.7510 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6074   -2.9304    7.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459   -3.1677    5.8107 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1720   -2.6787    5.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0673   -2.7678    4.5215 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8840   -1.5699    3.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7160   -3.9940    3.8268 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350   -4.7029    3.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8272   -4.4280    3.0361 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1038   -5.8644    2.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7964   -5.8525    1.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3145   -6.9217    1.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1668   -8.0081    0.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4920   -8.0242    1.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9520   -6.9419    2.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4258   -9.1648    0.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8566  -10.1066    0.1452 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5435   -8.7458    0.2950 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8591   -9.8287    2.0539 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9140   -6.8903    0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2355   -5.7481    0.8098 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055   -6.9838   -0.8478 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1469   -7.9151    0.9652 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5358   -2.1177    6.9309 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5459   -2.3347    7.8421 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7220   -1.3789    7.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5545   -1.0644    6.2307 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6352   -0.3246    6.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9229    0.1135    7.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0289   -0.2609    8.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9258   -0.9958    8.5236 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -3.3979   10.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3746   -1.9709    9.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1478   -3.5668    9.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1163   -2.8667    4.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524   -1.4980    3.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5360   -1.6553    2.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182   -0.6247    4.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7686   -4.3279    3.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1529   -4.9908    2.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7970   -8.8411    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9801   -6.9301    2.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2772   -0.0823    5.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951    0.7159    8.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    0.0301    9.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 26  2  0  0  0  0
  4  5  2  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  5  1  0  0  0  0
  6 36  1  1  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  8  9  1  0  0  0  0
  8 40  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  2  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 44  1  0  0  0  0
 30 31  1  0  0  0  0
 30 45  1  0  0  0  0
 31 32  2  0  0  0  0
 31 46  1  0  0  0  0
M  END
$$$$

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2022-08-27, 2142👍, 0💬