Molecule FYI-1002759

A

Molecule Summary:

ID: FYI-1002759
Names:
InChIKey: XSLNUDMNOLASQG-UHFFFAOYSA-N
SMILES: CS(=O)(=Nc2c(C(F)(F)F)c(=O)c1ccccc1c2=O)c3cccc(Br)c3

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

Molecule ID: FYI-1002759 Edit

Molecule Structure InChIKey: XSLNUDMNOLASQG-UHFFFAOYSA-N

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

Download SDF Download SVG Structure in 2D SDF:

FYI-1002759
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    1.4000    0.0000 O   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
    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 Br  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
  7 11  2  0  0  0  0
 10 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-1002759-3D
FYIcenter.com

 38 40  0  0  0  0  0  0  0  0999 V2000
    5.5735    0.0935    1.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1489    0.6344    1.9320 S   0  0  3  0  0  0  0  0  0  0  0  0
    4.6054    1.3174    3.1275 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0684    1.2113    0.9797 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9453    2.6209    0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7484    3.0706    0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5346    2.2159    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6136    2.8796   -0.1453 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6550    1.2465   -0.7915 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2614    1.5895    1.3346 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5677    4.4761   -0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6008    4.8742   -0.7896 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6068    5.4533    0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3425    6.8252    0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3512    7.7555    0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6227    7.3142    0.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802    5.9450    0.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8608    5.0107    0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1254    3.5675    0.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2836    3.1818    0.8301 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140   -0.9539    2.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012   -1.4963    3.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976   -2.7126    4.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5065   -3.3799    3.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0328   -2.8341    2.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6816   -3.7399    1.2794 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.5363   -1.6272    1.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0918    0.9503    0.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2537   -0.5828    0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2516   -0.4254    1.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3552    7.1753   -0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1465    8.8197    0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4182    8.0360    0.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8811    5.6141    1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7641   -0.9779    4.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8676   -3.1370    5.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1050   -4.3170    3.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1608   -1.2141    0.8283 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, 221👍, 0💬