Molecule FYI-1002907

A

Molecule Summary:

ID: FYI-1002907
Names:
InChIKey: SZBOFJPJMFJMOL-UHFFFAOYSA-N
SMILES: NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Sc2cccc3ccccc23

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

Molecule ID: FYI-1002907 Edit

Molecule Structure InChIKey: SZBOFJPJMFJMOL-UHFFFAOYSA-N

Molecule Structure SMILES String: NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Sc2cccc3ccccc23

Download SDF Download SVG Structure in 2D SDF:

FYI-1002907
FYIcenter.com

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2000    0.0000 C   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
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    0.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 Cl  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  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10  4  1  0  0  0  0
 11 10  1  0  0  0  0
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 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
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 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 21 15  1  0  0  0  0
 22 21  2  0  0  0  0
 23 21  2  0  0  0  0
 24 21  1  0  0  0  0
 25 14  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002907-3D
FYIcenter.com

 38 40  0  0  0  0  0  0  0  0999 V2000
    2.2403    0.6793    0.7700 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4882   -0.0035   -0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0192    0.3893   -1.4433 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2917   -1.2583   -0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9642   -2.2115   -1.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296   -3.4435   -1.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0895   -4.6171   -2.5862 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4217   -4.7721   -3.5919 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8795   -5.8944   -1.9469 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0720   -4.0093   -3.4116 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6522   -3.7267   -0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5772   -5.1849   -0.4981 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9769   -2.7861    0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3062   -1.5510    0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7528   -0.5438    2.0342 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1023    0.4607    1.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7492    1.7069    0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7212    2.5665    0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0598    2.1902    0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4510    0.9690    0.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8147    0.6340    1.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2426   -0.5503    1.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3110   -1.4125    2.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9497   -1.0975    2.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4758    0.0878    1.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6730    1.5151    0.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6126    0.4067    1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1577   -1.9908   -2.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7747   -5.7295   -3.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1827   -4.4559   -4.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7633   -3.0372    1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7116    2.0307    0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4365    3.5316   -0.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8037    2.8739   -0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5622    1.3052    0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3022   -0.7896    1.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6402   -2.3286    2.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597   -1.7898    2.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  2  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  2  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  2  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  2  0  0  0  0
 21 35  1  0  0  0  0
 22 23  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 25  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
$$$$

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2023-05-09, 722👍, 0💬