Molecule FYI-1001736

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A

Molecule Summary:

ID: FYI-1001736
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-1001736 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-1001736
FYIcenter.com

 36 39  0  0  1  0  0  0  0  0999 V2000
    0.8929   -3.3632   -0.6905 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2032   -2.2563   -0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4361   -1.9212    0.1293 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3621   -0.7358    0.9377 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2856   -0.9563    2.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1058   -0.0067    0.3785 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5564    0.5693    1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7062    0.8521   -0.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1440    1.0965   -0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0521    2.0424   -0.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3308    2.0784   -0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7065    1.1676    0.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025    0.2241    1.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5314    0.1673    0.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125   -1.1559   -0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1578   -0.4861   -1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6901    1.3281   -0.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5930    2.4732    0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8250   -0.0403    0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7591    2.7540   -1.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0366    2.8167   -0.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7062    1.1938    1.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972   -0.4871    1.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4340   -2.0226   -1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3587    2.1783   -1.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4451    2.4872   -0.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9484    2.3800    1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0283    3.3995    0.2145 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-1001736-3D
FYIcenter.com

 36 39  0  0  1  0  0  0  0  0999 V2000
   -0.9402   -1.8282   -6.5308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1623   -0.7767   -5.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7311    0.3202   -6.5432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7124    1.4160   -5.6312 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5956    0.8167   -4.2309 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0322    0.6385   -3.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7764    1.6822   -4.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0466    2.1725   -4.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5664    3.1346   -5.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8214    3.5802   -6.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5484    3.0632   -6.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0361    2.1141   -5.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9143   -0.4637   -4.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1926   -1.1990   -3.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4475   -2.3532   -4.0351 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5883   -3.2902   -2.9674 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2722   -4.4849   -3.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5214   -5.5722   -3.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7750   -6.9751   -3.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7109   -5.1280   -2.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6275   -5.8531   -2.3479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6541   -3.7843   -2.4753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8918    2.0995   -5.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0180    1.4782   -3.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0714    0.8220   -2.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4467   -0.3529   -3.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6293    1.8174   -3.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5612    3.5373   -4.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2452    4.3291   -6.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9815    3.4017   -7.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0455   -0.9064   -2.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1633   -2.8535   -2.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2445   -4.4553   -3.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7403   -7.0790   -4.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011   -7.3318   -4.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7854   -7.6234   -2.8515 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  1  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
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 16 15  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, 618👍, 0💬