Molecule FYI-1004494

A

Molecule Summary:

ID: FYI-1004494
Names:
InChIKey: VTKWDXSOXOGOIC-XPUUQOCRSA-N
SMILES: CCN(N=O)[C@H]2C[C@H](C)S(=O)(=O)c1sc(S(N)(=O)=O)cc12

Received at FYIcenter.com on: 2023-09-09

Molecule ID: FYI-1004494 Edit

Molecule Structure InChIKey: VTKWDXSOXOGOIC-XPUUQOCRSA-N

Molecule Structure SMILES String: CCN(N=O)[C@H]2C[C@H](C)S(=O)(=O)c1sc(S(N)(=O)=O)cc12

Download SDF Download SVG Structure in 2D SDF:

FYI-1004494
FYIcenter.com

 21 22  0  0  0  0  0  0  0  0999 V2000
    6.6792    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4668    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4668    6.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4668    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4668    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4668    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8917    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9229    3.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9229    6.0326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.6876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
  3  9  1  6  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  1  0  0  0  0
  1 14  1  1  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  5 17  1  0  0  0  0
  4 15  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004494-3D
FYIcenter.com

 36 37  0  0  1  0  0  0  0  0999 V2000
    3.5011    0.9831    1.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0028    1.0367    1.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4651    0.4667   -0.1242 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7748    0.5501   -0.3215 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4278    0.1934    0.6645 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6735    0.8996   -1.3102 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7162    2.4377   -1.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1788    3.1279   -2.8461 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0589    3.9977   -3.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9608    2.1491   -4.1124 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3136    2.3770   -5.3873 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3981    2.2220   -3.9447 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5429    0.5059   -3.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8893   -0.7066   -4.8076 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2798   -1.9270   -3.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4009   -3.5876   -4.4063 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0312   -3.8712   -4.6890 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0081   -4.4211   -3.2935 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7180   -3.5866   -5.6751 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8188   -1.4012   -2.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    0.0246   -2.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2973    1.3843    2.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1290   -0.0452    1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9277    1.5911    0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4731    0.4847    1.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3325    2.0789    1.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6226    0.6456   -1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3243    2.9000   -0.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7106    2.8071   -1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9746    3.8290   -2.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2143    3.3862   -3.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4130    4.5841   -4.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6955    4.7080   -2.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5745   -3.8875   -3.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4063   -3.2705   -5.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4097   -2.0255   -1.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6  3  1  0  0  0  0
  6 27  1  1  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  1  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  2  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
$$$$

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2023-09-16, 2282👍, 0💬