Molecule FYI-1002243

A

Molecule Summary:

ID: FYI-1002243
Names:
InChIKey: APRWCSIYQDCBJS-PIBDHAAFSA-O
SMILES: Cc2nc1c(N)ncnc1n2[C@@H]3O[C@H](C[S+](C)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O

Received at FYIcenter.com on: 2023-02-10

Molecule ID: FYI-1002243 Edit

Molecule Structure InChIKey: APRWCSIYQDCBJS-PIBDHAAFSA-O

Molecule Structure SMILES String: Cc2nc1c(N)ncnc1n2[C@@H]3O[C@H](C[S+](C)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O

Download SDF Download SVG Structure in 2D SDF:

FYI-1002243
FYIcenter.com

 28 30  0  0  1  0  0  0  0  0999 V2000
    6.0622    3.2596    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    7.2747    2.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    2.6902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7029    3.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0952    3.5843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7952    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3626    1.0403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2993    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6687    0.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1014    1.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0319    4.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7409    5.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4708    1.9135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.6596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0029    4.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5723    6.2220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    4.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5931    5.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.1596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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 12  7  1  0  0  0  0
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 14  6  1  0  0  0  0
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 16 11  1  0  0  0  0
 17  1  1  0  0  0  0
 18 24  2  0  0  0  0
 19  5  1  0  0  0  0
 19 20  1  1  0  0  0
 21 24  1  0  0  0  0
 22 19  1  0  0  0  0
 22  3  1  0  0  0  0
 22 23  1  1  0  0  0
 24 27  1  0  0  0  0
 25  1  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 27 28  1  6  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002243-3D
FYIcenter.com

 53 55  0  0  1  0  0  0  0  0999 V2000
    9.2091  -14.5579   10.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2125  -14.9738    9.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2239  -16.2238    8.8823 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3115  -16.1429    7.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4324  -17.1272    6.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5201  -18.4829    6.8014 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4792  -16.7355    5.2218 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4528  -15.4111    4.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2974  -14.8242    7.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4077  -12.6502    8.3493 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3676  -11.9704    7.6233 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9179  -10.7545    7.0730 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7668  -10.7299    5.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1838  -10.9627    2.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7107  -12.4109    2.2709 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7365  -13.1534    1.4954 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3646  -12.4613    1.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2891  -12.4046    2.3459 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7780  -12.2113    8.8095 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0558  -10.2530    6.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8714  -11.3113    9.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1 31  1  0  0  0  0
  2  3  2  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 34  1  0  0  0  0
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 22 23  2  0  0  0  0
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 24 49  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 50  1  6  0  0  0
 26 51  1  0  0  0  0
 27 28  1  0  0  0  0
 27 52  1  6  0  0  0
 28 53  1  0  0  0  0
M  END
$$$$

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2023-03-07, 1086👍, 0💬