Molecule FYI-1002879

A

Molecule Summary:

ID: FYI-1002879
Names:
InChIKey: AFDXLRNFOWQUSJ-UHFFFAOYSA-N
SMILES: COC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SCc2ccccc2

Received at FYIcenter.com on: 2023-04-25

Molecule ID: FYI-1002879 Edit

Molecule Structure InChIKey: AFDXLRNFOWQUSJ-UHFFFAOYSA-N

Molecule Structure SMILES String: COC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SCc2ccccc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1002879
FYIcenter.com

 23 24  0  0  0  0  0  0  0  0999 V2000
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  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
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
  5 16  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002879-3D
FYIcenter.com

 37 38  0     0  0  0  0  0  0999 V2000
    2.9995    2.3840   -1.2293 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7910    0.0554    0.8702 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5693   -0.2140   -2.4874 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9810   -2.4095    0.9011 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395   -1.3070    1.2403 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7534    0.8869    0.1650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8938   -3.1395   -1.2803 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2549    0.8888    2.2606 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3145    0.0050   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0594   -0.1592   -1.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2759   -1.1679   -0.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4629   -1.0859    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9793    1.0137   -0.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7923    0.9315   -1.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3982    1.3046   -1.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6635    1.3070   -0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5772   -2.3299   -0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7122    0.5495    0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8610    2.0668    0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9584    0.5517    1.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1073    2.0691    1.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1559    1.3113    2.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8262   -3.5124    1.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7125   -1.8757    0.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5456    1.7183   -2.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3500    1.3868   -2.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8117    2.1809   -2.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3460   -0.0457   -0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0456    2.6691   -0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1648    0.3537    3.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5841    1.8524    2.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7746   -0.0384    1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4833    2.6616    2.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3474    1.3129    3.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3075   -4.4577    1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7588   -3.4644    0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0604   -3.4412    2.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  4 17  1  0  0  0  0
  4 23  1  0  0  0  0
  7 17  2  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 19 21  2  0  0  0  0
 19 29  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
$$$$

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2023-05-09, 1057👍, 0💬