Molecule FYI-1006315

A

Molecule Summary:

ID: FYI-1006315
Names:
InChIKey: DBDBNQRSYCPEBX-UHFFFAOYSA-N
SMILES: Cc1cc(Cl)cc(Cl)c1S(=O)(=O)Nc3nc(c2cccc(N(=O)=O)c2)cs3

Received at FYIcenter.com on: 2023-12-08

Molecule ID: FYI-1006315 Edit

Molecule Structure InChIKey: DBDBNQRSYCPEBX-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc1cc(Cl)cc(Cl)c1S(=O)(=O)Nc3nc(c2cccc(N(=O)=O)c2)cs3

Download SDF Download SVG Structure in 2D SDF:

FYI-1006315
FYIcenter.com

 27 29  0  0  0  0  0  0  0  0999 V2000
   12.8883    2.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8883    3.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1007    4.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1007    5.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3131    6.5225    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.8883    6.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6758    5.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4634    6.5225    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.6758    4.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4634    3.7225    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7634    2.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1634    2.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2509    4.4225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0385    3.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7596    4.2919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8228    3.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4304    3.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8610    4.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4687    4.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6457    3.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    1.2789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075    2.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5228    2.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8922    2.3302    0.0000 S   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  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
  9  2  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  2  0  0  0  0
 13 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  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
 25 21  2  0  0  0  0
 25 17  1  0  0  0  0
 26 16  2  0  0  0  0
 27 26  1  0  0  0  0
 27 14  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006315-3D
FYIcenter.com

 38 40  0     0  0  0  0  0  0999 V2000
   -4.6799    1.2292   -0.8271 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5133   -3.7922   -2.3407 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4880    1.0437    1.5131 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0454    3.9399   -0.5020 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7609    1.4085    2.1052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3654    0.6742    2.3541 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0037   -2.7535    0.8748 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1026   -2.2501    1.8502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0170    2.2049    0.3958 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2335    1.4131   -0.0332 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9932   -2.0198    0.9968 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.7871   -0.3092    0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0523   -1.4771    0.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7425   -0.2026   -0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2772   -2.5562   -0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6320    2.4023   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0198   -1.6221    1.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4537    1.8967   -0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    1.0415   -0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9673   -1.2816   -1.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2348   -2.4585   -1.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    3.2411   -0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7383   -0.0639    0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5792    1.3170   -1.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8532   -0.8939    0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6941    0.4871   -1.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8311   -0.6185   -0.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6247    3.0187    0.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7090   -3.4764   -0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1539   -0.9788    1.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4497   -1.5505    2.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5994   -2.6373    1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7138   -1.2086   -2.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3242    3.8531   -1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9784   -0.2598    1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4996    2.1578   -2.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4537    0.6991   -2.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7124   -1.2434   -0.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 21  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 16  1  0  0  0  0
  4 22  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 16  1  0  0  0  0
  9 28  1  0  0  0  0
 10 16  2  0  0  0  0
 10 18  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  2  0  0  0  0
 20 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 25  1  0  0  0  0
 23 35  1  0  0  0  0
 24 26  2  0  0  0  0
 24 36  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 26 37  1  0  0  0  0
 27 38  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-12-17, 3229👍, 0💬