Molecule FYI-1001436

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A

Molecule Summary:

ID: FYI-1001436
SMILES: C1=CN=C(N=C1)N2C([C@H](C)NC(=O)C3=CC(OC(F)(F)F)=CC(S(=O)(C)=O)=C3)=NC(=N2)C4CC4

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

Molecule ID: FYI-1001436 Edit

Molecule Structure SMILES String: C1=CN=C(N=C1)N2C([C@H](C)NC(=O)C3=CC(OC(F)(F)F)=CC(S(=O)(C)=O)=C3)=NC(=N2)C4CC4

Download SDF Download SVG Structure in 2D SDF:

FYI-1001436
FYIcenter.com

 34 37  0  0  1  0  0  0  0  0999 V2000
   13.0641    9.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7326    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    7.2715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1045    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
    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
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    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
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    3.4497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4277    3.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    4.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9971    1.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8508    0.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1297    1.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
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 29  8  2  0  0  0  0
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 31  7  1  0  0  0  0
 32 30  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 34 32  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001436-3D
FYIcenter.com

 53 56  0  0  1  0  0  0  0  0999 V2000
   -1.2305    8.1117    4.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318    6.9686    3.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1117    5.8299    3.3293 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4591    5.8354    3.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2279    6.9056    3.5246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5942    8.0203    3.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1014    4.6771    2.6609 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5304    3.5019    2.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1047    3.0822    2.3517 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.4853    1.3821    4.5571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7713   -0.5788    3.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5119   -1.1338    2.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3754   -2.5094    1.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3625   -1.5224   -0.3809 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5428   -2.2139   -1.2198 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2069   -3.5310   -1.2130 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3953   -3.3214    3.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 28  2  0  0  0  0
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 24 27  2  0  0  0  0
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 28 48  1  0  0  0  0
 29 30  1  0  0  0  0
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M  END
$$$$

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2022-08-27, 2547👍, 0💬