Molecule FYI-1013767

A

Molecule Summary:

ID: FYI-1013767
Names:
InChIKey: VIGKBMBXGKZNHY-UHFFFAOYSA-N
SMILES: COS(=O)(=O)c1cccc(C(=O)NCC(C)(C)C)n1

Received at FYIcenter.com on: 2025-01-24

Molecule ID: FYI-1013767 Edit

Molecule Structure InChIKey: VIGKBMBXGKZNHY-UHFFFAOYSA-N

Molecule Structure SMILES String: COS(=O)(=O)c1cccc(C(=O)NCC(C)(C)C)n1

Download SDF Download SVG Structure in 2D SDF:

FYI-1013767
FYIcenter.com

 19 19  0  0  0  0  0  0  0  0999 V2000
    7.2747    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  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
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013767-3D
FYIcenter.com

 37 37  0  0  0  0  0  0  0  0999 V2000
   10.3415    0.3732    3.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3868   -0.2079    3.1104 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0434    0.6644    2.8091 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3705    0.8708    4.0862 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4154    1.7996    1.9872 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9827   -0.3806    1.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6040   -0.2490    1.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8046   -1.0256    1.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4034   -1.8946    0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8024   -1.9732    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4627   -2.8968   -0.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7822   -3.5663   -1.5950 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8466   -2.9259   -0.8077 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6366   -3.7444   -1.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5775   -2.9174   -2.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5928   -2.1215   -1.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3454   -3.8610   -3.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7554   -1.9388   -3.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6223   -1.2337    0.9681 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1824   -0.3161    4.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9024    0.5504    4.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7147    1.3154    3.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1686    0.4505    2.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7172   -0.9420    1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7858   -2.4940   -0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3163   -2.3361   -0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9617   -4.3511   -2.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2190   -4.4388   -1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2172   -2.7847   -1.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0915   -1.4194   -1.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2584   -1.5326   -2.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9679   -4.5751   -3.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0073   -3.2959   -4.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6588   -4.4358   -4.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2009   -1.2327   -2.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0337   -2.4742   -4.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4032   -1.3525   -4.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  2  0  0  0  0
  7  8  2  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  2  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-02-16, 888👍, 0💬