Molecule FYI-1015320

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A

Molecule Summary:

ID: FYI-1015320
Names:
InChIKey: XGMQWVBBZXAQSX-UHFFFAOYSA-N
SMILES: CNc1ccc(NS(C)(=O)=O)cc1S(=O)=O

Received at FYIcenter.com on: 2025-08-04

Molecule ID: FYI-1015320 Edit

Molecule Structure InChIKey: XGMQWVBBZXAQSX-UHFFFAOYSA-N

Molecule Structure SMILES String: CNc1ccc(NS(C)(=O)=O)cc1S(=O)=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1015320
FYIcenter.com

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1988    3.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961    2.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3699    4.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7464    5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3491    5.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5753    4.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202    6.5792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7256    6.7528    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5285    6.0269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7426    7.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    7.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  2  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  6  7  2  0  0  0  0
 10 13  1  0  0  0  0
  9 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1015320-3D
FYIcenter.com

 28 28  0  0  0  0  0  0  0  0999 V2000
    1.4818    0.0932    1.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5521    0.0089    0.1330 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1901    1.1899   -0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8503    2.4536    0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4579    3.6253   -0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4407    3.5580   -1.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9645    4.7590   -1.7843 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2608    5.5205   -1.0214 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4279    6.7362   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9444    4.5842   -0.1617 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9569    6.2297   -2.0764 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8763    2.3216   -1.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    1.1604   -1.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7926   -0.3868   -1.8601 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9756   -0.6733   -3.0251 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2402   -0.3515   -1.9348 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1064   -0.9124    1.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6410    0.6865    0.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8426    0.5155    2.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2283   -0.5298   -0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0687    2.5710    0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1150    4.5846    0.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1362    4.7354   -2.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8659    6.2304    0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7702    7.3313   -0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1871    7.3809    0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6880    2.2487   -2.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4925   -1.3275   -0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  2  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-08-18, 523👍, 0💬