Molecule FYI-1001427

A

Molecule Summary:

ID: FYI-1001427
SMILES: ClC1=CN=C(N=C1)N2C(=NC(N([H])[H])=N2)[C@H](C)N([H])C(=O)C3=CC(C(F)(F)F)=CC(C(F)(F)F)=C3

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

Molecule ID: FYI-1001427 Edit

Molecule Structure SMILES String: ClC1=CN=C(N=C1)N2C(=NC(N([H])[H])=N2)[C@H](C)N([H])C(=O)C3=CC(C(F)(F)F)=CC(C(F)(F)F)=C3

Download SDF Download SVG Structure in 2D SDF:

FYI-1001427
FYIcenter.com

 29 31  0  0  1  0  0  0  0  0999 V2000
    9.8939   10.9495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4633    9.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0327    8.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3327    7.1792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2696    6.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5485    6.7082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4022    8.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9784    4.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8458    2.8077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2152    2.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    3.7290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 N   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
    6.0621    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   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
    1.2124    6.3000    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
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 F   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
  2  1  3  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  7  3  2  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  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 13  1  0  0  0  0
 13 15  1  1  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 24 20  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 26  1  0  0  0  0
 29 25  2  0  0  0  0
 29 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001427-3D
FYIcenter.com

 44 46  0  0  1  0  0  0  0  0999 V2000
   -7.9578   -2.4024   -5.4899 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.4723   -1.0420   -4.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4262   -1.0999   -3.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9937   -0.0293   -3.0144 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5919    1.1668   -3.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6764    1.3061   -4.0196 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0819    0.1911   -4.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9863    2.3245   -2.6288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7536    2.3949   -1.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5813    3.6181   -1.5110 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6951    4.2726   -1.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8329    5.5503   -1.5873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7681    5.9356   -1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2331    5.9040   -0.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5798    3.5492   -2.5941 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8320    1.2199   -1.8429 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1385    0.4637   -0.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4428    1.6359   -1.8897 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9634    1.7798   -1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853    1.7385   -3.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3085    1.5011   -4.1803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3459    2.0995   -3.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5012    1.6335   -4.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8645    1.9627   -4.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7840    1.4913   -5.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1631    0.7450   -6.1117 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3705    2.5294   -5.8156 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8042    0.7236   -4.6861 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661    2.7711   -3.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5235    3.2650   -2.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0373    4.1916   -0.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3571    4.4947   -1.0611 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3757    5.3806   -0.9223 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8873    3.6661    0.3124 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1641    2.9160   -2.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8620   -2.0125   -3.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9399    0.3352   -5.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9267    0.5416   -2.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7983    1.0161    0.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6349   -0.5084   -0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2131    0.2822   -0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0880    1.0168   -4.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4247    3.0386   -3.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4953    3.3284   -1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 36  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 16 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16  9  1  0  0  0  0
 16 38  1  6  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 35  1  0  0  0  0
 23 24  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 29 30  1  0  0  0  0
 29 43  1  0  0  0  0
 30 31  1  0  0  0  0
 30 35  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 35 44  1  0  0  0  0
M  END
$$$$

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2022-08-27, 1473👍, 0💬