Molecule FYI-1004545

A

Molecule Summary:

ID: FYI-1004545
Names:
InChIKey: JLFLQVAEWUBGOB-UHFFFAOYSA-O
SMILES: NS(=O)(=O)Nc2cccc(NC(=O)c1cccc(C#CC[NH3+])c1)c2

Received at FYIcenter.com on: 2023-09-13

Molecule ID: FYI-1004545 Edit

Molecule Structure InChIKey: JLFLQVAEWUBGOB-UHFFFAOYSA-O

Molecule Structure SMILES String: NS(=O)(=O)Nc2cccc(NC(=O)c1cccc(C#CC[NH3+])c1)c2

Download SDF Download SVG Structure in 2D SDF:

FYI-1004545
FYIcenter.com

 24 25  0  0  0  0  0  0  0  0999 V2000
    7.2747    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6747    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8747    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    7.0000    0.0000 N   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
    3.6373    9.1000    0.0000 O   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
    1.2125    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
    1.2125    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  3  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
    9.6995    7.0000    0.0000 N   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  2  2  0  0  0  0
  6  5  2  0  0  0  0
  7  6  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  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  3  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 18  2  0  0  0  0
 23 14  1  0  0  0  0
  6 24  1  0  0  0  0
  2 24  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004545-3D
FYIcenter.com

 41 42  0  0  0  0  0  0  0  0999 V2000
    3.1313   -0.1464   -3.3440 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4672    1.1800   -2.5919 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7552    2.3412   -3.3886 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1219    0.8086   -2.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3590    1.2296   -1.1708 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7640    1.4889   -1.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6167    0.3875   -1.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9889    0.5777   -1.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5039    1.8654   -1.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6620    2.9794   -1.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1712    4.2827   -1.8685 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4266    4.5282   -2.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2154    3.6689   -2.8087 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8677    5.9436   -2.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    7.0004   -1.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9460    8.2773   -1.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9900    8.5014   -2.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4875    7.4515   -3.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6348    7.6561   -4.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6488    7.8210   -5.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9217    7.9954   -5.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7226    8.9420   -6.9175 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.9137    6.1834   -3.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    2.7875   -1.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8716   -0.1352   -4.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7913   -0.9953   -2.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8873    1.8504   -0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2165   -0.6186   -1.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6641   -0.2725   -1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5846    1.9661   -1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5066    5.0445   -1.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6316    6.8463   -1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5915    9.0972   -1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4288    9.4941   -2.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2957    7.0613   -6.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6832    8.4257   -5.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0173    8.5865   -7.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5943    9.0953   -7.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3939    9.8491   -6.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3046    5.3519   -4.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5933    3.6283   -1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  2  0  0  0  0
  7  8  2  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  2  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  2  0  0  0  0
 15 16  2  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  3  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-23, 2773👍, 0💬