Molecule FYI-1007984

A

Molecule Summary:

ID: FYI-1007984
Names:
InChIKey: SHPLRXTYHUAMHT-QGMBQPNBSA-N
SMILES: CC(=O)NS(=O)(=O)c2ccc(/N=C/c1cc(I)cc(I)c1O)cc2

Received at FYIcenter.com on: 2024-03-24

Molecule ID: FYI-1007984 Edit

Molecule Structure InChIKey: SHPLRXTYHUAMHT-QGMBQPNBSA-N

Molecule Structure SMILES String: CC(=O)NS(=O)(=O)c2ccc(/N=C/c1cc(I)cc(I)c1O)cc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1007984
FYIcenter.com

 24 25  0  0  0  0  0  0  0  0999 V2000
   10.9120    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    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
    4.8498    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    9.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    9.6124    0.0000 O   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
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 I   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  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  2  0  0  0  0
 15 10  2  0  0  0  0
 16 10  2  0  0  0  0
 17  9  1  0  0  0  0
 18 17  2  0  0  0  0
 18  6  1  0  0  0  0
 19  3  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 20  1  0  0  0  0
 23 22  2  0  0  0  0
 23  2  1  0  0  0  0
 24 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007984-3D
FYIcenter.com

 36 37  0  0  0  0  0  0  0  0999 V2000
    1.4121   -0.0185   -2.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591   -0.8769   -1.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2251   -2.0237   -1.4274 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7073   -0.2655   -1.6412 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0207   -0.9499   -0.8819 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0518    0.0689   -0.9261 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119   -1.5275    0.3764 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5102   -2.2460   -1.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4356   -1.9768   -3.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8314   -3.0011   -3.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3352   -4.3053   -3.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6293   -5.3634   -4.6134 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -5.4476   -5.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1449   -6.5198   -6.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2303   -7.5472   -6.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5549   -8.5349   -7.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2054  -10.0677   -7.7205 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.7747   -8.5035   -8.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6836   -7.4781   -7.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4804   -7.4345   -8.8015 I   0  0  0  0  0  0  0  0  0  0  0  0
    9.3807   -6.4941   -6.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2751   -5.4991   -6.4859 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4244   -4.5550   -2.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0144   -3.5386   -1.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4578   -0.5530   -2.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7095    0.2008   -3.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2841    0.9135   -1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8748    0.6850   -1.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8501   -0.9792   -3.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5249   -2.7603   -4.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5989   -4.7163   -4.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2744   -7.5685   -5.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0115   -9.2703   -8.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1082   -5.6951   -6.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0191   -5.5573   -2.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2993   -3.7619   -1.0350 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
  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 28  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  2  0  0  0  0
  9 10  2  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  2  0  0  0  0
 12 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
 14 21  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 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 34  1  0  0  0  0
 23 24  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-04-14, 147👍, 0💬