Molecule FYI-1014547

A

Molecule Summary:

ID: FYI-1014547
Names:
InChIKey: XOZUNDOBIHJAHN-UHFFFAOYSA-N
SMILES: O=C(Nc1ccc(C(F)(F)F)cc1)C2CC(S(=O)(=O)O)C23CCN(CCO)CC3

Received at FYIcenter.com on: 2025-04-26

Molecule ID: FYI-1014547 Edit

Molecule Structure InChIKey: XOZUNDOBIHJAHN-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(Nc1ccc(C(F)(F)F)cc1)C2CC(S(=O)(=O)O)C23CCN(CCO)CC3

Download SDF Download SVG Structure in 2D SDF:

FYI-1014547
FYIcenter.com

 29 31  0  0  0  0  0  0  0  0999 V2000
   12.1142    4.4899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4142    5.7024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7142    6.9148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6266    6.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2017    5.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8494    5.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5494    6.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8494    7.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4494    7.7896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7494    9.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4494   10.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7494   11.4269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7494    6.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4494    5.3647    0.0000 C   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
    7.2747    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.0124    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
    2.4249    1.9124    0.0000 C   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
    3.6374    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8394    3.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  2  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  1  0  0  0  0
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  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  9  1  0  0  0  0
 14 13  1  0  0  0  0
 14  6  1  0  0  0  0
 15  6  1  0  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  1  0  0  0  0
 20 19  2  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 23  1  0  0  0  0
 26 23  1  0  0  0  0
 27 22  1  0  0  0  0
 28 27  2  0  0  0  0
 28 19  1  0  0  0  0
 29 15  1  0  0  0  0
 29  5  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014547-3D
FYIcenter.com

 52 54  0  0  1  0  0  0  0  0999 V2000
    2.7583   -0.2696   -1.1866 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2298   -0.0638   -0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8583    0.0376    0.1241 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1465   -0.1104   -0.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865   -0.6870   -2.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233   -0.7441   -3.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1958   -0.2238   -2.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2631   -0.2200   -3.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8555   -0.7553   -5.0564 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3707   -0.9235   -3.5057 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6978    1.0376   -4.1624 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4457    0.3114   -1.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4346    0.3553   -0.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0850    0.1856    1.1889 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4796   -0.4954    1.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0987    0.8299    0.7331 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7238    1.1826    1.3720 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2279    2.4247    0.8317 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8262    0.8695    2.7809 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5096    0.0268    0.5620 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8412    1.5750    1.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2662    2.6646    0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9076    4.0255    0.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881    4.4407    2.0863 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3877    4.7571    2.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2018    5.2748    3.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9863    6.4369    4.1187 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    3.4371    2.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8236    2.0394    2.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5553    0.3527    1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0503   -1.1141   -2.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0365    5.5434    1.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705    4.5182    4.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8817    6.2208    3.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3795    3.7404    3.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4934    3.4197    2.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7896    2.0498    3.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3593    1.3369    3.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  3  4  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  2  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
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 12 33  1  0  0  0  0
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 14 21  1  0  0  0  0
 14 35  1  0  0  0  0
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 17 18  2  0  0  0  0
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 21 22  1  0  0  0  0
 21 29  1  0  0  0  0
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 22 40  1  0  0  0  0
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 23 24  1  0  0  0  0
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 24 28  1  0  0  0  0
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 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 29  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-05-12, 1679👍, 0💬