Molecule FYI-1013754

A

Molecule Summary:

ID: FYI-1013754
Names:
InChIKey: XKOJIFWXDCLWEK-KFKAGJAMSA-N
SMILES: CC(C)S(=O)(=O)N3C[C@@H](c2ccc1OCOc1c2)[C@@H]4[C@H]3C5CCN4CC5

Received at FYIcenter.com on: 2025-01-23

Molecule ID: FYI-1013754 Edit

Molecule Structure InChIKey: XKOJIFWXDCLWEK-KFKAGJAMSA-N

Molecule Structure SMILES String: CC(C)S(=O)(=O)N3C[C@@H](c2ccc1OCOc1c2)[C@@H]4[C@H]3C5CCN4CC5

Download SDF Download SVG Structure in 2D SDF:

FYI-1013754
FYIcenter.com

 26 30  0  0  1  0  0  0  0  0999 V2000
   11.3843    4.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1694    4.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1694    2.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9545    4.9377    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6559    6.1525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2531    6.1525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7397    4.2363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4581    4.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5195    3.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2209    2.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5931    2.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5317    1.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7475    0.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8720    0.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7874    1.2154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6336    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2719    0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1244    3.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2998    2.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9047    2.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3342    4.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1587    5.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5539    5.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3342    6.4741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6378    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
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  5  4  2  0  0  0  0
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 11 10  1  0  0  0  0
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 14 13  1  0  0  0  0
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 10 15  1  6  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 17 12  1  0  0  0  0
  9 18  1  6  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 23 18  1  0  0  0  0
 24 22  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 26 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013754-3D
FYIcenter.com

 52 56  0     1  0  0  0  0  0999 V2000
    3.3548    1.1770    0.7070 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5945    0.4426    0.5395 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9672    1.7095    1.9996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2325    1.8319   -1.3330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7107    0.5569    0.0801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1561   -2.3421   -0.1721 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0718    0.2631    0.0700 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.9232   -1.1489    0.5336 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4182   -1.3708    0.7971 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4066   -2.1324   -0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1734    0.0546    0.8895 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6287   -1.8900   -1.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0350   -3.5478   -0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7297    0.8998   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1208   -1.9572   -1.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5032   -3.6528    0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6715    0.1653    0.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3639    2.5236   -0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1844    1.0045   -0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5340   -0.5785    1.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4008    3.5606   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6168    2.0056   -1.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5559    1.0726   -0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9193   -0.4916    1.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4000    0.3446    0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5972    1.5000   -1.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4811   -1.3030    1.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2939   -1.8193    1.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4842   -2.0419   -0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0156    0.4079    1.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9016   -2.6530   -2.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8882   -0.9215   -2.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1983    3.9510    0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5719    1.4745   -1.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8304    1.3244   -2.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6459    2.8369   -2.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5877   -1.0623    1.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0774    1.0728   -1.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1250    2.4196   -0.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  1  7  1  0  0  0  0
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  4 23  1  0  0  0  0
  4 26  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
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 11 17  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  1  0  0  0  0
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 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
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 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 41  1  0  0  0  0
 19 23  1  0  0  0  0
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 20 24  2  0  0  0  0
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 22 49  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
M  END
$$$$

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2025-02-16, 831👍, 0💬