Molecule FYI-1001429

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Molecule Summary:

ID: FYI-1001429
SMILES: N#CC1C=NC(=CC=1)C2=C(N=CC=N2)[C@H](C)NC(=O)C3C=C(C=C(OC(F)(F)F)C=3)C4(C#N)CC4

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

Molecule ID: FYI-1001429 Edit

Molecule Structure SMILES String: N#CC1C=NC(=CC=1)C2=C(N=CC=N2)[C@H](C)NC(=O)C3C=C(C=C(OC(F)(F)F)C=3)C4(C#N)CC4

Download SDF Download SVG Structure in 2D SDF:

FYI-1001429
FYIcenter.com

 34 36  0  0  1  0  0  0  0  0999 V2000
   12.1428   10.9470    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.8517    9.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5202    9.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2291    7.7756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2696    6.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6010    7.2715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8920    8.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9784    5.4694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8458    3.5077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2153    3.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7846    1.9376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9617    0.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1769    1.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9153    4.4290    0.0000 N   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
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    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
    1.9124    6.8124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  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  2  0  0  0  0
  7  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 11  2  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 16  1  0  0  0  0
 16 18  1  1  0  0  0
 19 22  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 25  1  0  0  0  0
 28 25  1  0  0  0  0
 29 24  2  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 31  1  0  0  0  0
 34 31  1  0  0  0  0
 19 30  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001429-3D
FYIcenter.com

 52 55  0  0  1  0  0  0  0  0999 V2000
    3.5295    0.3450    0.6158 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4728    0.1116    0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1502   -0.1721   -0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2845    0.8515   -0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0172    0.6637   -0.9394 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5108   -0.5995   -0.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688   -1.6885   -0.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6668   -1.4741   -0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9861   -0.7591   -1.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8904    0.1529   -1.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2533   -0.0191   -1.5360 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6732   -1.1143   -0.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7941   -2.0304   -0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4564   -1.8782   -0.4181 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4340    1.3655   -2.4372 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2940    2.6092   -1.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3788    1.6657   -3.5250 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9465    2.2475   -4.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7612    2.4012   -4.9771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9841    2.7795   -5.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2464    2.1934   -5.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2447    2.8012   -6.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8993    3.9562   -7.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6596    4.5742   -7.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2898    5.7503   -7.6787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2331    6.8193   -7.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4687    6.4912   -7.2842 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7823    7.8390   -6.9534 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3338    7.2582   -8.9907 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6937    3.9640   -6.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7097    2.3895   -6.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4726    3.0999   -5.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2675    2.9605   -1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3553    1.6720   -3.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4836    1.2855   -5.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6536    4.4016   -7.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7207    4.4359   -6.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0394    1.8957   -8.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5693    2.1607   -7.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2933    0.2188   -6.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8039    0.4874   -5.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4 36  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  2  0  0  0  0
 13 40  1  0  0  0  0
 15 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 10  1  0  0  0  0
 15 41  1  6  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 18  1  0  0  0  0
 17 45  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 30  2  0  0  0  0
 21 22  2  0  0  0  0
 21 46  1  0  0  0  0
 22 23  1  0  0  0  0
 22 31  1  0  0  0  0
 23 24  2  0  0  0  0
 23 47  1  0  0  0  0
 24 25  1  0  0  0  0
 24 30  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 30 48  1  0  0  0  0
 31 32  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 33  3  0  0  0  0
 34 35  1  0  0  0  0
 34 49  1  0  0  0  0
 34 50  1  0  0  0  0
 35 51  1  0  0  0  0
 35 52  1  0  0  0  0
M  END
$$$$

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2022-08-27, 2863👍, 0💬