Molecule FYI-1002895

A

Molecule Summary:

ID: FYI-1002895
Names:
InChIKey: AUMZYYXDKOTCJB-UHFFFAOYSA-N
SMILES: NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SC2CCCCC2

Received at FYIcenter.com on: 2023-04-25

Molecule ID: FYI-1002895 Edit

Molecule Structure InChIKey: AUMZYYXDKOTCJB-UHFFFAOYSA-N

Molecule Structure SMILES String: NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SC2CCCCC2

Download SDF Download SVG Structure in 2D SDF:

FYI-1002895
FYIcenter.com

 21 22  0  0  0  0  0  0  0  0999 V2000
    7.2747    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    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
    3.6374    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 S   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
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    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
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.0000    0.0000 S   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
    0.5125    5.7876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    8.2124    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  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  7  1  0  0  0  0
 10  9  2  0  0  0  0
 10  4  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 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 17 12  1  0  0  0  0
 18  6  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  2  0  0  0  0
 21 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002895-3D
FYIcenter.com

 38 39  0     0  0  0  0  0  0999 V2000
    2.1085    2.8656   -0.9698 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8395   -0.7938   -1.4190 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178    0.6842    0.4631 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5009    1.8070   -0.3249 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7823   -0.5518    0.5141 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3641   -3.6059   -0.8624 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7170    1.2151    2.0578 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4377   -2.9784    1.1923 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8144    0.3946   -0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1775    0.6193   -1.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9660   -0.1128    1.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0458    1.5613   -0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8371    0.8308    1.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1940    1.0676    1.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1833   -0.3985   -0.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347   -1.3445   -0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2863    0.8978   -1.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3921    0.3020   -0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -0.9943    0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5740    1.2480   -0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1952   -2.7135   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2997    1.3615   -0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0517    1.0467   -2.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7084   -0.3345   -1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4209   -1.1121    1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9876   -0.1982    1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0354    1.6546   -0.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5989    2.5632   -0.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3192    1.7899    1.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9809    0.4131    2.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7638    1.7988    1.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7700    0.1341    1.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3357    1.6397   -1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5459   -1.7398    0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0163    0.6051    2.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8245    2.2174    2.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5887   -2.2582    1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7708   -3.9108    1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  6 21  2  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 21  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 19  2  0  0  0  0
 16 21  1  0  0  0  0
 17 20  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 34  1  0  0  0  0
M  END
$$$$

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2023-05-31, 1424👍, 0💬