Molecule FYI-1008836

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A

Molecule Summary:

ID: FYI-1008836
Names:
InChIKey: XWYFXAJWPQHMDE-UHFFFAOYSA-N
SMILES: C=C(Cl)CSc1nc(N)cc(N)n1

Received at FYIcenter.com on: 2024-04-28

Molecule ID: FYI-1008836 Edit

Molecule Structure InChIKey: XWYFXAJWPQHMDE-UHFFFAOYSA-N

Molecule Structure SMILES String: C=C(Cl)CSc1nc(N)cc(N)n1

Download SDF Download SVG Structure in 2D SDF:

FYI-1008836
FYIcenter.com

 13 13  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    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  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  2  0  0  0  0
 13  7  2  0  0  0  0
 13  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008836-3D
FYIcenter.com

 22 22  0     0  0  0  0  0  0999 V2000
    4.4148   -0.8227    1.3126 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2136   -0.9324   -0.6445 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6385    0.9278   -0.1566 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3884   -1.3613   -0.2270 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2003    2.6735    0.2706 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6877   -1.8662    0.1306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4513   -0.3974   -0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9106    1.2978    0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6376   -0.9211    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9610    0.4091    0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1907    0.3418    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6574    0.0861    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3987    0.5649   -0.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9742    0.7348    0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9474    1.3205   -0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9101    0.3812    1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1285    3.0038    0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4259    3.3203    0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4841   -1.6422    0.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4423   -2.8408    0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4656    0.3774   -1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9506    1.1585   -1.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
$$$$

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2024-04-29, 130👍, 0💬