Molecule FYI-1001431

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A

Molecule Summary:

ID: FYI-1001431
SMILES: N#CC1C=NC(=CC=1)N2C(=NC(C)=N2)[C@H](C)NC(=O)C3C=C(C(F)F)C=C(OC(F)F)C=3

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

Molecule ID: FYI-1001431 Edit

Molecule Structure SMILES String: N#CC1C=NC(=CC=1)N2C(=NC(C)=N2)[C@H](C)NC(=O)C3C=C(C(F)F)C=C(OC(F)F)C=3

Download SDF Download SVG Structure in 2D SDF:

FYI-1001431
FYIcenter.com

 32 34  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
    4.8497    3.5000    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
   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
    2.2373    1.4000    0.0000 F   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
    3.6373    0.0000    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 22  1  0  0  0  0
 13 30  2  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
 14 31  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
 19 31  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001431-3D
FYIcenter.com

 48 50  0  0  1  0  0  0  0  0999 V2000
   -9.1893   -3.1832   -4.2175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6193   -2.1796   -4.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9039   -0.9600   -3.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5736   -0.9938   -3.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8642    0.1115   -3.2318 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4729    1.3241   -3.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7933    1.4514   -3.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5174    0.2892   -4.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7549    2.4686   -2.8181 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4933    2.5121   -2.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2679    3.7307   -1.7658 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4126    4.4075   -2.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6571    5.7909   -1.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3301    3.7017   -2.7433 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6383    1.3013   -2.0243 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0147    0.6212   -0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2409    1.6867   -2.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3342    1.1597   -2.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6309    0.4077   -3.8141 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0881    1.5128   -2.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4693    2.7270   -2.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8218    2.9849   -1.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2214    4.2844   -1.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2783    4.7458   -0.3047 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3715    4.1847   -0.4523 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7893    2.0316   -2.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4106    0.8357   -2.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2551   -0.1668   -3.1942 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5939    0.2091   -3.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    0.3046   -2.2920 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1658   -0.8034   -4.1628 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607    0.5758   -3.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0175   -1.9265   -3.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2790    2.4222   -3.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5649    0.3673   -4.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7392    6.2391   -1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4005    5.7910   -0.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0271    6.4228   -2.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7472    0.5966   -2.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6159    1.1712    0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6065   -0.3956   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1009    0.5552   -0.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9470    2.2782   -1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2763    3.4784   -1.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3712    5.0501   -1.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8318    2.2357   -1.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6856    1.1347   -4.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7588   -0.3686   -3.4853 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 33  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 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  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 39  1  6  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 43  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 32  2  0  0  0  0
 21 22  2  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 45  1  0  0  0  0
 26 27  2  0  0  0  0
 26 46  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 47  1  0  0  0  0
 32 48  1  0  0  0  0
M  END
$$$$

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2022-08-27, 2342👍, 0💬