Molecule FYI-1001006

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A

Molecule Summary:

ID: FYI-1001006
SMILES: C\\C=C(\\C)/C(=O)O[C@@H]1CCN2CC=C(COC(=O)[C@@](O)([C@H](C)O)C(C)(C)O)[C@H]12

Received at FYIcenter.com on: 2021-09-30

Molecule ID: FYI-1001006 Edit

Molecule Structure SMILES String: CC=C(C)/C(=O)O[C@@H]1CCN2CC=C(COC(=O)[C@@](O)([C@H](C)O)C(C)(C)O)[C@H]12

Download SDF Download SVG Structure in 2D SDF:

FYI-1001006
FYIcenter.com

 28 29  0  0  1  0  0  0  0  0999 V2000
    0.3801    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7725    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3419    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5190    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7342    1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571    0.4390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3037    2.8505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6960    2.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6328    1.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9118    2.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7654    3.9183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4654    5.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5286    6.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    5.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0372    6.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    5.6017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    7.7017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875    6.3017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    3.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875    3.5017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3960    4.2094    0.0000 C   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  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  1  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 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  1  0  0  0  0
 22 21  1  0  0  0  0
 21 23  1  6  0  0  0
 19 24  1  1  0  0  0
 25 24  1  0  0  0  0
 26 24  1  0  0  0  0
 27 24  1  0  0  0  0
 28 14  1  0  0  0  0
 28  8  1  0  0  0  0
 28 11  1  1  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001006-3D
FYIcenter.com

 59 60  0  0  1  0  0  0  0  0999 V2000
   -2.3689   14.8408   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8357   13.4203   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0548   12.3287   -0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5739   12.3801    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7227   10.9921   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9044   10.8351   -0.4468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8324    9.9857    0.0353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474    8.6501   -0.1658 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0617    8.1515    1.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9302    7.6097    1.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0171    6.9628    1.0020 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.4105    7.0970    1.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396    7.8025    0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1260    8.0914   -0.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3371    8.7280   -2.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748    7.8275   -3.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8553    6.8829   -3.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667    6.7984   -2.9396 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3648    5.9364   -4.5611 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0728    5.7990   -4.5366 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7254    6.5963   -5.9369 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2073    6.8161   -6.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    7.8662   -6.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0332    4.5113   -4.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6213    3.8442   -3.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6971    3.5530   -5.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4679    4.5688   -4.3181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2175    7.6127   -0.3234 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2190   15.5182   -0.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6564   15.0449   -0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9097   15.0745    0.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9049   13.2968   -0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1840   13.4036    0.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0406   11.8446   -0.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3185   11.9326    1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9986    8.6266   -1.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7473    7.3372    0.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8499    6.0976    1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5969    7.6441    2.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3382    7.1749   -7.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3796    3.3999   -5.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1724    2.5778   -5.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1057    3.9148   -6.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7345    5.1961   -3.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5574    6.8141   -0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  2  3  0  0  0
  2 32  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 36  1  6  0  0  0
  9 10  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 11  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
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 12 41  1  0  0  0  0
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 13 14  2  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 17  1  1  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 46  1  0  0  0  0
 21 23  1  0  0  0  0
 21 22  1  0  0  0  0
 21 19  1  0  0  0  0
 21 47  1  6  0  0  0
 22 48  1  0  0  0  0
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 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 25  1  0  0  0  0
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 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
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 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 59  1  6  0  0  0
M  END
$$$$

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2022-04-02, 2531👍, 0💬