Molecule FYI-1002760

A

Molecule Summary:

ID: FYI-1002760
Names:
InChIKey: SAOJJRAIEKURJL-UHFFFAOYSA-N
SMILES: CS(=O)(=Nc2c(C(F)(F)F)c(=O)c1ccccc1c2=O)c3cccc(Cl)c3

Received at FYIcenter.com on: 2023-04-21

Molecule ID: FYI-1002760 Edit

Molecule Structure InChIKey: SAOJJRAIEKURJL-UHFFFAOYSA-N

Molecule Structure SMILES String: CS(=O)(=Nc2c(C(F)(F)F)c(=O)c1ccccc1c2=O)c3cccc(Cl)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1002760
FYIcenter.com

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.6000    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
    2.4249    3.5000    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
    4.8498    3.5000    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    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    4.3876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    6.8124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1622    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5622    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5622    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1622    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2622    3.8249    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
 10 11  2  0  0  0  0
  7 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  2  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
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 21 22  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002760-3D
FYIcenter.com

 38 40  0  0  0  0  0  0  0  0999 V2000
    5.4992    0.7758   -0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1189    1.6129   -1.1877 S   0  0  3  0  0  0  0  0  0  0  0  0
    4.6342    2.5565   -2.1626 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9598    0.6273   -1.4767 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7490   -0.0314   -2.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4959   -0.4119   -3.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3183   -0.0838   -2.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8845   -0.4505   -2.7226 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3763   -0.6700   -0.9772 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2010    1.2586   -1.9990 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179   -1.1810   -4.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1531   -1.7520   -4.4725 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2670   -1.2987   -5.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9570   -1.8535   -6.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532   -2.0245   -7.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2633   -1.6484   -7.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5725   -1.0930   -5.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5674   -0.9132   -5.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933   -0.3637   -3.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0702   -0.2290   -3.3601 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5265    2.6058    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7473    2.0108    1.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2177    2.7994    2.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4683    4.1725    2.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2652    4.7509    1.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5715    6.4441    1.2858 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8026    3.9752    0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0688    0.2442   -1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1361    0.0794    0.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1475    1.5265    0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9363   -2.1604   -6.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7108   -2.4600   -8.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0467   -1.7959   -7.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6021   -0.8095   -5.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5250    0.9458    1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5918    2.3490    2.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0313    4.7875    3.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4142    4.4385   -0.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2 21  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  0  0  0  0
 21 27  2  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 36  1  0  0  0  0
 24 25  2  0  0  0  0
 24 37  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 38  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-25, 2679👍, 0💬