Molecule FYI-1013350

A

Molecule Summary:

ID: FYI-1013350
Names:
InChIKey: GDWOSADYFCOMSA-UHFFFAOYSA-N
SMILES: NS(=O)(=O)c3ccc(NC(=O)CCc2nc1ccccc1[nH]2)cc3

Received at FYIcenter.com on: 2024-12-10

Molecule ID: FYI-1013350 Edit

Molecule Structure InChIKey: GDWOSADYFCOMSA-UHFFFAOYSA-N

Molecule Structure SMILES String: NS(=O)(=O)c3ccc(NC(=O)CCc2nc1ccccc1[nH]2)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1013350
FYIcenter.com

 24 26  0  0  0  0  0  0  0  0999 V2000
    7.9531    4.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    2.8959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8028    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8028    4.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0152    5.6959    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.7152    4.4835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2276    6.3959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3152    6.9083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    5.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    4.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7407    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    3.4653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1695    1.5036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  8  2  0  0  0  0
 12  7  1  0  0  0  0
 13 12  2  0  0  0  0
 13  4  1  0  0  0  0
 14  2  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
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 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 23 18  1  0  0  0  0
 24 23  1  0  0  0  0
 24 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013350-3D
FYIcenter.com

 40 42  0     0  0  0  0  0  0999 V2000
   -5.0099   -0.8994   -0.0697 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2562    3.4476   -0.8914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3720   -1.5797    1.1658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9256    0.0686   -0.6571 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7129    0.2218   -1.1948 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6001    0.2571    0.8428 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2712    1.7280    0.7109 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6196   -2.0713   -1.2502 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2656    2.4578   -0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2089    0.9880   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1719    3.2007    0.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7891   -1.0910   -0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3460   -1.0426    0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7819    2.8236    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9846    1.1039    0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296   -2.2804   -1.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642   -2.2423    1.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4605   -0.1282    0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3389    0.0043    1.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8684    1.5877   -0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5768   -0.6119    1.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1063    0.9716   -0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538   -3.4650   -0.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2110   -3.4487    0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2444    2.7987    0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2034    2.7607   -1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2640    2.9826    1.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2949    4.2833    0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3509    0.5591   -2.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8508    1.3146    1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9969   -2.2905   -2.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9963   -2.2401    2.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6580   -0.3841    2.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6651    2.4332   -1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8289   -1.4712    1.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7772    1.3602   -1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3889   -4.4162   -1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3731   -4.3858    1.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9791   -1.9276   -2.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6014   -3.0558   -0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2 14  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 29  1  0  0  0  0
  6 10  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 30  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 23  1  0  0  0  0
 16 31  1  0  0  0  0
 17 24  1  0  0  0  0
 17 32  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  2  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 24  2  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
$$$$

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2024-12-18, 994👍, 0💬