Molecule FYI-1007484

A

Molecule Summary:

ID: FYI-1007484
Names:
InChIKey: JMMVIHHYAKJLKS-UHFFFAOYSA-M
SMILES: O=C([O-])c1ccccc1NC(=S)NC(=O)c2ccccc2N(=O)=O

Received at FYIcenter.com on: 2024-02-24

Molecule ID: FYI-1007484 Edit

Molecule Structure InChIKey: JMMVIHHYAKJLKS-UHFFFAOYSA-M

Molecule Structure SMILES String: O=C([O-])c1ccccc1NC(=S)NC(=O)c2ccccc2N(=O)=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1007484
FYIcenter.com

 24 25  0  0  0  0  0  0  0  0999 V2000
   10.9119    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5999    0.0000 O   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
    1.2125    4.2000    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    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 O   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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 21 16  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007484-3D
FYIcenter.com

 34 35  0     0  0  0  0  0  0999 V2000
   -0.9627    2.5413    1.9387 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485   -0.4504   -1.2181 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7938   -2.0187    1.9201 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7831   -1.4019    1.2910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4895   -1.8291   -0.5034 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.4118   -2.9894   -0.7414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5150    0.6424   -0.0101 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425    1.2009    0.4448 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0313   -1.3230    1.2091 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8244    0.3867   -0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096    0.5538   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6024   -0.4117    0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5478   -0.6621   -0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3425    0.3205   -0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3820    1.2713   -1.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6646    1.7045    0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9914   -0.3230    0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9410   -0.7274   -0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6190    1.4241    0.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7710    1.3601   -1.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0580    1.6393    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5758    0.5630   -0.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6960    0.4234   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7740   -1.8944   -0.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0528   -0.1070   -0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7621    1.8952   -2.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2183    2.6843    0.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6534   -0.9263    0.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4700   -1.6576   -0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3815    1.7739    0.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2260    2.0499   -2.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6465    2.5380    0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6574    0.6325   -0.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7809    0.3738   -0.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 14  2  0  0  0  0
  3  9  1  0  0  0  0
  4  9  2  0  0  0  0
  5 24  1  0  0  0  0
  6 24  2  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  7 25  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  2  0  0  0  0
 13 18  2  0  0  0  0
 13 24  1  0  0  0  0
 15 20  1  0  0  0  0
 15 26  1  0  0  0  0
 16 21  1  0  0  0  0
 16 27  1  0  0  0  0
 17 22  1  0  0  0  0
 17 28  1  0  0  0  0
 18 23  1  0  0  0  0
 18 29  1  0  0  0  0
 20 22  2  0  0  0  0
 20 31  1  0  0  0  0
 21 23  2  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
M  END
$$$$

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2024-03-07, 1248👍, 0💬