Molecule FYI-1002756

A

Molecule Summary:

ID: FYI-1002756
Names:
InChIKey: OIJZDAWCQBPBAX-UHFFFAOYSA-N
SMILES: CS(=O)(=Nc2c(C(F)(F)F)c(=O)c1ccccc1c2=O)c3ccccc3

Received at FYIcenter.com on: 2023-04-20

Molecule ID: FYI-1002756 Edit

Molecule Structure InChIKey: OIJZDAWCQBPBAX-UHFFFAOYSA-N

Molecule Structure SMILES String: CS(=O)(=Nc2c(C(F)(F)F)c(=O)c1ccccc1c2=O)c3ccccc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1002756
FYIcenter.com

 26 28  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    2.8000    0.0000 N   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    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
  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
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 13 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
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002756-3D
FYIcenter.com

 38 40  0  0  0  0  0  0  0  0999 V2000
    5.5136   -0.7888   -0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9917   -1.6017   -1.1565 S   0  0  3  0  0  0  0  0  0  0  0  0
    4.3206   -2.8852   -1.7485 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9155   -1.4379   -0.0456 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7379   -2.4295    1.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5517   -2.4930    1.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3825   -1.6480    1.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7718   -1.9850    1.9394 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5900   -0.3356    1.5902 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0658   -1.7231   -0.0212 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3308   -3.4497    2.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4207   -3.3408    3.5584 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2625   -4.5745    2.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9033   -5.6735    3.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8248   -6.6930    3.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1061   -6.6042    3.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -5.5113    2.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5170   -4.5007    2.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8614   -3.3438    1.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0397   -3.1477    1.1976 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5505   -0.5251   -2.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9746   -0.8922   -3.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8734    0.0177   -4.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3438    1.2870   -4.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8942    1.6423   -3.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9974    0.7388   -2.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0469   -1.3688    0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2906    0.2109   -0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1411   -0.7133   -1.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9116   -5.7332    4.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5471   -7.5458    4.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8357   -7.3827    3.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4615   -5.4527    2.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4229   -1.8659   -4.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2375   -0.2532   -5.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2935    2.0048   -5.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4881    2.6386   -3.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6751    1.0407   -1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  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 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  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 26  2  0  0  0  0
 22 23  2  0  0  0  0
 22 34  1  0  0  0  0
 23 24  1  0  0  0  0
 23 35  1  0  0  0  0
 24 25  2  0  0  0  0
 24 36  1  0  0  0  0
 25 26  1  0  0  0  0
 25 37  1  0  0  0  0
 26 38  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-25, 1243👍, 0💬