Molecule FYI-1002794

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A

Molecule Summary:

ID: FYI-1002794
Names:
InChIKey: ZXSGVNRCYQXHNK-UHFFFAOYSA-N
SMILES: COC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl

Received at FYIcenter.com on: 2023-04-23

Molecule ID: FYI-1002794 Edit

Molecule Structure InChIKey: ZXSGVNRCYQXHNK-UHFFFAOYSA-N

Molecule Structure SMILES String: COC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1002794
FYIcenter.com

 16 16  0  0  0  0  0  0  0  0999 V2000
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    1.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    4.0124    0.0000 O   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  3  2  0  0  0  0
  5  3  1  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  8  1  0  0  0  0
 11 10  2  0  0  0  0
 11  5  1  0  0  0  0
 12 11  1  0  0  0  0
 13  7  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  2  0  0  0  0
 16 13  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002794-3D
FYIcenter.com

 23 23  0     0  0  0  0  0  0999 V2000
    2.9031   -2.0694    0.3544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4165   -2.6179    0.0317 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6053    1.1335    0.0169 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1559    2.4543    0.4266 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6932    0.4811    0.7281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7262    1.3339    0.7293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2666    0.2003   -1.1999 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9750    1.1645   -1.6497 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    0.0589    0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0464    0.6232   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1776   -0.1929   -0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3571   -1.3217    0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0413   -1.5735    0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2260   -2.1379    0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4813    0.4408   -0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9805    2.0227    0.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1638    1.6966   -0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3315   -3.2149    0.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7781    2.0304   -2.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8271    0.6810   -1.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0296    2.6938    1.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8058    1.3073    0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0533    2.6175   -0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 15  2  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 14 18  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
M  END
$$$$

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2023-04-26, 2297👍, 0💬