Molecule FYI-1001739

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A

Molecule Summary:

ID: FYI-1001739
SMILES: O=C1O[C@@H]2[C@@H](Cc3ccccc32)/C1=C\\O[C@H]1C=C(C)C(=O)O1

Received at FYIcenter.com on: 2022-11-17

Molecule ID: FYI-1001739 Edit

Molecule Structure SMILES String: O=C1O[C@@H]2[C@@H](Cc3ccccc32)/C1=CO[C@H]1C=C(C)C(=O)O1

Download SDF Download SVG Structure in 2D SDF:

FYI-1001739
FYIcenter.com

 36 39  0  0  1  0  0  0  0  0999 V2000
    0.9720   -3.3891   -0.8066 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2829   -2.3223   -0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5497   -1.8890   -0.1795 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6040   -0.8592    0.8209 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8548   -1.2448    1.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1805   -0.2330    0.7586 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8175    0.1447    1.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3537    0.8592   -0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8191    1.2343   -0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4735    2.3514   -0.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390    2.4833   -0.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5558    1.4975    0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9050    0.3834    0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5460    0.2336    0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3555   -1.3772    0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9861   -1.4768    0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7391   -0.4921    0.7144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1798   -0.6667    0.6686 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4568   -1.6181    1.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8651    0.4719    1.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6323    1.0892    0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5008    2.2887    0.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5024    0.4235   -0.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0805    0.7570   -1.8221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6475   -0.6136   -0.7085 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0934    0.4667   -1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7351    1.7246   -0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9140    3.1216   -1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3464    3.3552   -0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6238    1.5986    0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4660   -0.3862    1.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4598   -2.3457   -0.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7537    0.7346    2.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9286    3.2000    0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3671    2.2720    0.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8350    2.2617    1.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
  4 14  1  0  0  0  0
  6 15  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 18 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 16 32  1  0  0  0  0
 20 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001739-3D
FYIcenter.com

 36 39  0  0  1  0  0  0  0  0999 V2000
    1.1463    0.3364   -0.1938 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1479   -0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1792    0.9670    0.6514 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5222    0.5170    0.4955 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4503   -0.9670    0.1400 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5425   -1.7551    1.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2894   -0.7954    2.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9164   -1.0543    3.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5375    0.0056    4.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5097    1.3018    3.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8591    1.5572    2.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2559    0.4976    1.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1259   -1.0139   -0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7436   -1.8906   -1.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5611   -1.8022   -2.1358 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5102   -2.5405   -3.3593 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5120   -1.9025   -4.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0599   -1.5368   -5.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4811   -0.8569   -6.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4701   -1.9270   -5.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2932   -1.7660   -6.2078 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7157   -2.5107   -4.1244 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0370    1.1177   -0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2785   -1.2431   -0.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0953   -2.6889    1.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5604   -1.9765    1.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9305   -2.0534    3.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0430   -0.1721    5.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9968    2.1148    4.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8324    2.5618    2.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3806   -2.7129   -1.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2445   -3.5821   -3.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5174   -1.7438   -3.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723   -0.6066   -6.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448   -1.5000   -7.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0196    0.0725   -6.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 23  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 24  1  6  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 13 14  2  3  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 16 32  1  1  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
$$$$

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2022-12-14, 1749👍, 0💬