Molecule FYI-1001435

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A

Molecule Summary:

ID: FYI-1001435
SMILES: N#CC1C=NC(=CC=1)N2C(=NC(C)=N2)[C@H](C)NC(=O)C3C=C(OC(F)(F)F)C=C(C#N)C=3

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

Molecule ID: FYI-1001435 Edit

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

Download SDF Download SVG Structure in 2D SDF:

FYI-1001435
FYIcenter.com

 32 34  0  0  1  0  0  0  0  0999 V2000
   13.6462   12.3165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3551   10.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0641    9.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7325    9.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4415    7.7756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4820    6.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8134    7.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1044    8.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1908    5.4694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0582    3.5077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4276    3.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9970    1.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1276    4.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    3.6876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    6.1124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  3  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  2  0  0  0  0
  8  7  1  0  0  0  0
  8  3  2  0  0  0  0
  9  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  2  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 15  1  0  0  0  0
 15 17  1  1  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 24  1  0  0  0  0
 27 24  1  0  0  0  0
 28 22  1  0  0  0  0
 29 28  2  0  0  0  0
 30 29  1  0  0  0  0
 31 30  3  0  0  0  0
 32 29  1  0  0  0  0
 32 20  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001435-3D
FYIcenter.com

 46 48  0  0  1  0  0  0  0  0999 V2000
   -9.2040   -3.1423   -4.1444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6351   -2.1374   -4.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9006   -0.9269   -3.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5578   -0.9686   -3.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8373    0.1352   -3.2771 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4437    1.3486   -3.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7764    1.4827   -3.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5133    0.3268   -3.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7198    2.4878   -2.8448 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4609    2.5207   -2.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2420    3.7270   -1.7505 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3842    4.4125   -2.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6308    5.7870   -1.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2976    3.7185   -2.7461 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6233    1.2962   -2.0306 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0213    0.6386   -0.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2107    1.6357   -2.0174 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4756    1.6638   -3.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9364    1.4285   -4.2920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0248    1.9290   -3.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4686    2.7520   -2.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8419    2.9747   -1.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1763    3.7994   -0.8552 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3575    4.5881   -0.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9331    4.5898   -2.1515 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0345    5.8652   -0.6250 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2481    4.1439   -0.0256 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7251    2.3224   -2.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2371    1.5142   -3.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1539    0.8652   -4.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9027    0.3503   -5.3967 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8584    1.3285   -3.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0139   -1.9032   -3.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2591    2.4545   -3.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5710    0.4043   -4.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7144    6.2284   -1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3780    5.7753   -0.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9962    6.4330   -2.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7306    0.5829   -2.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6138    1.1852    0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6390   -0.3857   -0.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1093    0.5969   -0.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7806    1.8093   -1.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2123    3.2585   -1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8034    2.4241   -2.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4688    0.7030   -4.7355 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 28  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 28 29  2  0  0  0  0
 28 45  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 31  3  0  0  0  0
 32 46  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2022-08-27, 1648👍, 0💬