Molecule FYI-1007635

A

Molecule Summary:

ID: FYI-1007635
Names:
InChIKey: HMCANWRGQGQDIJ-RZNTYIFUSA-N
SMILES: Nc3ccc(S(=O)(=O)c2ccc(NC(=O)/C=C\\c1ccccc1O)cc2)cc3

Received at FYIcenter.com on: 2024-03-06

Molecule ID: FYI-1007635 Edit

Molecule Structure InChIKey: HMCANWRGQGQDIJ-RZNTYIFUSA-N

Molecule Structure SMILES String: Nc3ccc(S(=O)(=O)c2ccc(NC(=O)/C=C\c1ccccc1O)cc2)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1007635
FYIcenter.com

 28 30  0  0  0  0  0  0  0  0999 V2000
   11.6119    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.2119    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    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    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    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
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  2  0  0  0  0
  4  2  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  7  1  0  0  0  0
 10  9  2  0  0  0  0
 10  4  1  0  0  0  0
 11  2  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  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 16  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
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 25 20  1  0  0  0  0
 26 25  1  0  0  0  0
 27 14  1  0  0  0  0
 28 27  2  0  0  0  0
 28 11  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007635-3D
FYIcenter.com

 46 48  0  0  0  0  0  0  0  0999 V2000
    2.3026   -0.0543    0.0944 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9119    0.0802    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2037   -0.4920   -1.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1959   -0.5047   -1.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8918    0.0259    0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6686   -0.0450    0.0985 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1323   -0.6833   -1.1229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0172   -0.5923    1.3959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2597    1.6319    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9458    2.4007   -1.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3834    3.7236   -1.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1408    4.2932   -0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5980    5.6307   -0.1525 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6200    6.4194   -1.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2863    6.1024   -2.4218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0815    7.8036   -1.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1121    8.3591   -1.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0318    7.6593   -2.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7228    7.5114   -3.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6174    6.8735   -4.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8254    6.3726   -4.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1424    6.5065   -2.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2493    7.1506   -2.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5645    7.2976   -0.7938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4461    3.5051    1.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0178    2.1698    1.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2012    0.5583    1.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1968    0.5649    1.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7647   -0.1335   -0.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7569    0.6178    0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -0.9478   -1.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7215   -0.9535   -1.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3761    1.9912   -1.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0952    4.2955   -2.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0352    6.0015    0.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4850    8.3847   -0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3635    9.4014   -1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7768    7.8782   -4.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3690    6.7609   -5.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5163    5.8725   -5.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0814    6.1022   -2.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4698    6.9746   -0.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0433    3.9051    1.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2918    1.5590    1.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350    0.9343    1.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7273    0.9374    1.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2 28  2  0  0  0  0
  3  4  2  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  2  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 26  2  0  0  0  0
 10 11  2  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  2  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  2  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 24 42  1  0  0  0  0
 25 26  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 28  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-03-17, 1221👍, 0💬