Molecule FYI-1001735

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A

Molecule Summary:

ID: FYI-1001735
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-1001735 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-1001735
FYIcenter.com

 36 39  0  0  1  0  0  0  0  0999 V2000
    6.4189   -2.5517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8311   -1.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8370   -1.7436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274   -0.7990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8403   -1.2995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364   -0.2112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0247    0.2875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274    0.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274    0.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424    1.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8142    1.2341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9088    1.7783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5182   -1.0353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0588   -0.4142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6278   -0.1078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4097    0.2889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0130    1.0708    0.0000 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  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 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
 18 17  1  6  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
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 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-1001735-3D
FYIcenter.com

 36 39  0  0  1  0  0  0  0  0999 V2000
    1.1907   -0.0556   -0.6353 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3482   -0.0120   -0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0882    1.1284   -0.1569 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2409    0.8902    0.6437 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4850   -0.6217    0.6513 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6172   -0.9072   -0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2815    0.4234   -0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4932    0.6899   -1.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9246    2.0172   -1.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1350    3.0478   -0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9092    2.7663   -0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    1.4427    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1729   -1.1554    0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8239   -2.4471    0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7352   -2.8830   -0.6074 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919   -3.9384   -0.0023 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1864   -4.2155   -0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3029   -5.5169   -1.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3444   -6.2570   -1.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8673   -6.1556   -0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0956   -7.3508   -0.4765 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6665   -5.1914    0.0665 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0816    1.2972    1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7666   -0.9591    1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2377   -1.2340   -1.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8742    2.2537   -1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4880    4.0765   -0.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3017    3.5705    0.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4589   -3.2580    0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6736   -3.6446    1.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8633   -3.4452   -1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0272   -5.5732   -2.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9437   -6.8650   -1.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051   -6.9203   -2.5962 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  1  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
 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, 216👍, 0💬