Molecule FYI-1000451

A

Molecule Summary:

ID: FYI-1000451
SMILES: O[C@@H]1[C@@H](O)[C@H](O[C@@H]([C@H]1O)C(O)=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[N]3C=C[C](=O)[NH][C]3=O

Received at FYIcenter.com on: 2021-07-05

Molecule ID: FYI-1000451 Edit

Molecule Structure SMILES String: O[C@@H]1[C@@H](O)[C@H](O[C@@H]([C@H]1O)C(O)=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[N]3C=C[C](=O)[NH][C]3=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1000451
FYIcenter.com

 28 30  0  0  0  0  0  0  0  0999 V2000
   10.8827    7.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    8.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3075    7.5871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    9.6871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6702    8.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6702    9.6871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    7.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    8.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330    7.5871    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    6.0330    6.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    8.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    7.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3292    8.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0380    9.5260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    7.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    5.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    6.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229    4.6247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1534    4.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071    2.9414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2862    2.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5922    3.1213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0250    1.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0881    0.7494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7188    1.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7819    0.0000    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  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  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  9  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 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 18 12  1  0  0  0  0
 19 17  1  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  1  0  0  0  0
 23 19  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 27 22  1  0  0  0  0
 28 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1000451-3D
FYIcenter.com

 59 61  0  0  1  0  0  0  0  0999 V2000
    1.7975    0.5813    3.4166 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5646    0.6392    2.0055 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1972    1.8889    1.4049 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5979    1.8807    1.7097 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9355    1.9003   -0.1074 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5485    1.7929   -0.4099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2315    0.7987    0.2597 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0632    0.6459    1.7506 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5244   -0.6004    2.1836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7324    1.1198    0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5580    0.3025    0.7972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1744    1.9936   -0.6386 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6388    0.7549   -2.3072 P   0  0  3  0  0  0  0  0  0  0  0  0
    1.5162   -0.3794   -2.4131 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3005    2.0159   -3.0344 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2829    0.6219   -4.4473 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.7081   -0.1748   -4.4898 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940   -0.4168   -4.9861 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5613    1.1877   -6.0583 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4649    1.9559   -6.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6912    2.4129   -8.0011 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.5267    1.2056   -8.9391 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0381    0.6118  -10.1307 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0081    1.2861   -8.9776 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6023    1.6436  -10.3175 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2110    3.0152   -6.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3520    3.1949   -6.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6051    3.2784   -6.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6717    3.4915   -6.1981 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3403    3.1702   -8.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  8  1  0  0  0  0
  2 39  1  6  0  0  0
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  3 40  1  1  0  0  0
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  5 13  1  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
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  8  9  1  0  0  0  0
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 25 30  1  0  0  0  0
 25 52  1  6  0  0  0
 26 27  1  0  0  0  0
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 26 53  1  1  0  0  0
 27 54  1  0  0  0  0
 28 29  1  0  0  0  0
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 29 56  1  0  0  0  0
 30 31  1  0  0  0  0
 30 36  1  0  0  0  0
 31 32  2  0  0  0  0
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 33 35  1  0  0  0  0
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 35 59  1  0  0  0  0
 36 37  2  0  0  0  0
M  END
$$$$

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2022-11-16, 1785👍, 0💬