Molecule FYI-1013945

A

Molecule Summary:

ID: FYI-1013945
Names:
InChIKey: KDSMHHMJAAAPAG-UHFFFAOYSA-N
SMILES: CC(C)(C)NC(=O)c1ccc(OC(C(F)(F)F)C(F)(F)F)cc1

Received at FYIcenter.com on: 2025-02-13

Molecule ID: FYI-1013945 Edit

Molecule Structure InChIKey: KDSMHHMJAAAPAG-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)(C)NC(=O)c1ccc(OC(C(F)(F)F)C(F)(F)F)cc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1013945
FYIcenter.com

 23 23  0  0  0  0  0  0  0  0999 V2000
   10.2120    5.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6120    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249    3.3124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.7124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    3.3124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    2.4248    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
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 13 12  2  0  0  0  0
 13  8  1  0  0  0  0
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 20 15  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  1  0  0  0  0
 23 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013945-3D
FYIcenter.com

 38 38  0  0  0  0  0  0  0  0999 V2000
    3.3139   -0.5302    1.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6726    0.0322    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9006   -0.9297   -1.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1557    0.1510    0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2049    1.3722   -0.1951 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5369    1.6295   -0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4076    0.7677   -0.5190 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9161    3.0505   -0.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2189    4.1157   -0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    5.4306   -0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8356    5.6890   -1.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3931    6.9244   -1.2184 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1713    7.9354   -0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4118    8.7980   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3707    8.4835   -0.9430 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2265   10.1267   -0.1197 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9613    8.5702    1.1855 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9386    8.7715   -0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2848    8.3286   -1.5988 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0549    8.6317    0.5313 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1226   10.0878   -0.6662 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5094    4.6304   -1.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611    3.3176   -1.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8900   -1.5069    1.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4586   -1.9121   -0.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9643   -1.0900   -1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4512   -0.5366   -1.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139   -0.8209    0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406    0.5342   -0.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9386    0.8398    1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5341    2.1127   -0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3433    3.9432    0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0848    6.2225    0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0308    7.4343    0.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4050    4.8183   -2.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6169    2.4986   -1.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  2  0  0  0  0
  9 10  2  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
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 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-02-16, 1022👍, 0💬