Molecule FYI-1004760

A

Molecule Summary:

ID: FYI-1004760
Names:
InChIKey: IZAOBRWCUGOKNH-OAHLLOKOSA-N
SMILES: C[C@H](c1ccc(F)cc1CCCC(=O)O)N(c2cc(F)ccc2F)S(=O)(=O)c3ccc(Cl)cc3

Received at FYIcenter.com on: 2023-09-23

Molecule ID: FYI-1004760 Edit

Molecule Structure InChIKey: IZAOBRWCUGOKNH-OAHLLOKOSA-N

Molecule Structure SMILES String: C[C@H](c1ccc(F)cc1CCCC(=O)O)N(c2cc(F)ccc2F)S(=O)(=O)c3ccc(Cl)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004760
FYIcenter.com

 34 36  0  0  1  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    9.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    8.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    8.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 Cl  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  3  2  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
  8  7  2  0  0  0  0
  8  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
  2 16  1  6  0  0  0
 17 16  1  0  0  0  0
 18 17  2  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
 22 17  1  0  0  0  0
 23 21  1  0  0  0  0
 24 18  1  0  0  0  0
 25 16  1  0  0  0  0
 26 25  2  0  0  0  0
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 31 30  2  0  0  0  0
 32 31  1  0  0  0  0
 33 32  2  0  0  0  0
 33 28  1  0  0  0  0
 34 31  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004760-3D
FYIcenter.com

 55 57  0     1  0  0  0  0  0999 V2000
   -4.9551    2.3574   -1.6385 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4541    2.5789    1.4978 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9938   -4.8177   -0.4470 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9665    1.3691    1.2978 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7481    0.6759   -3.6536 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2325    3.6617    0.9241 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1240    2.6134    2.9109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7257   -2.4060   -0.6995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5447   -3.3406    0.9969 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962    1.0671    1.1097 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.3925   -0.1706    1.3560 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0694   -1.4082    0.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5065   -2.1949   -0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8144   -1.8167   -0.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0704   -0.2371    2.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0454    1.0452   -0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2936   -1.7770    1.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0416   -2.4074   -0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1449   -3.3436   -0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0784    2.5163    0.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9433   -2.9289    0.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690   -3.7122   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3754   -2.0423   -0.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149    1.1997    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4720    0.8679   -1.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1925    1.9847    1.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2888    0.8445   -2.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2317    1.1765   -1.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6687    0.9988   -2.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 10  1  0  0  0  0
  2 20  1  0  0  0  0
  3 22  1  0  0  0  0
  4 24  1  0  0  0  0
  5 28  1  0  0  0  0
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  8 55  1  0  0  0  0
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 20 26  2  0  0  0  0
 20 27  1  0  0  0  0
 21 22  1  0  0  0  0
 21 45  1  0  0  0  0
 23 33  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 29  1  0  0  0  0
 25 28  2  0  0  0  0
 25 48  1  0  0  0  0
 26 31  1  0  0  0  0
 26 49  1  0  0  0  0
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 31 34  2  0  0  0  0
 31 53  1  0  0  0  0
 32 34  1  0  0  0  0
 32 54  1  0  0  0  0
M  END
$$$$

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2023-10-05, 1745👍, 0💬