Molecule FYI-1002358

A

Molecule Summary:

ID: FYI-1002358
Names:
InChIKey: LLUPIAJSBXIDFN-UHFFFAOYSA-N
SMILES: Cc2cc(NS(=O)(=O)c1ccc(N)c(OS(=O)(=O)O)c1)no2

Received at FYIcenter.com on: 2023-03-06

Molecule ID: FYI-1002358 Edit

Molecule Structure InChIKey: LLUPIAJSBXIDFN-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc2cc(NS(=O)(=O)c1ccc(N)c(OS(=O)(=O)O)c1)no2

Download SDF Download SVG Structure in 2D SDF:

FYI-1002358
FYIcenter.com

 22 23  0  0  0  0  0  0  0  0999 V2000
   10.7598    5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1903    4.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8210    4.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9536    2.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8903    3.2710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  9  2  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  2  0  0  0  0
 16 13  1  0  0  0  0
 17 11  2  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  2  0  0  0  0
 20  9  1  0  0  0  0
 21  4  2  0  0  0  0
 22 21  1  0  0  0  0
 22  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002358-3D
FYIcenter.com

 33 34  0  0  0  0  0  0  0  0999 V2000
   -0.1756   -7.0090    4.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9025   -5.8881    3.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5954   -4.9688    2.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7460   -4.1617    2.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8833   -3.0372    1.5884 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4865   -3.2001    0.0249 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7154   -1.8512   -0.4527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6324   -4.1103   -0.7093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0908   -3.9681    0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1882   -5.3551    0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4504   -5.9575    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6416   -5.2097    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8250   -5.9177   -0.0835 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5281   -3.8084    0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5723   -2.9142    0.0382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0048   -3.1384    0.7746 S   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8941   -3.8602   -0.1255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7969   -3.5942    2.1299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6086   -1.6476    0.8610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2589   -3.1935    0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6726   -4.5232    3.2707 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1594   -5.6409    3.9087 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8505   -7.0669    3.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6726   -7.9592    3.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1297   -6.8851    5.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3364   -4.8679    1.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3175   -2.2373    2.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2986   -5.9784    0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4980   -7.0431    0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7872   -6.8967    0.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7146   -5.5173    0.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2352   -1.5445    0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1930   -2.1072    0.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  2  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  2  0  0  0  0
 10 11  2  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
$$$$

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2023-04-04, 916👍, 0💬