Molecule FYI-1015063

A

Molecule Summary:

ID: FYI-1015063
Names:
InChIKey: NJORPJZZHLXBOU-YBAIQQBHSA-N
SMILES: COc1cccc(OC)c1OC(=O)C(C)/C=C/C(C)C(=O)OC(=O)C(C)/C(C)=C(C)/C(=O)O

Received at FYIcenter.com on: 2025-06-20

Molecule ID: FYI-1015063 Edit

Molecule Structure InChIKey: NJORPJZZHLXBOU-YBAIQQBHSA-N

Molecule Structure SMILES String: COc1cccc(OC)c1OC(=O)C(C)/C=C/C(C)C(=O)OC(=O)C(C)/C(C)=C(C)/C(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1015063
FYIcenter.com

 33 33  0  0  0  0  0  0  0  0999 V2000
    3.6374    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3545    6.2092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2462    4.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8540    3.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0345    5.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4306    5.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2189    7.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6150    6.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6111    8.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2228    5.6400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5877    9.1109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4072    6.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6189    5.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8033    6.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5917    7.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9878    7.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7761    8.7983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9838    9.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5956    6.3801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
  3 20  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1015063-3D
FYIcenter.com

 63 63  0  0  1  0  0  0  0  0999 V2000
    6.1524   -0.2319   -6.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0352    0.9615   -6.1517 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1196    1.7929   -6.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9765    1.9316   -7.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9687    2.9123   -7.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1082    3.7714   -6.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2499    3.6618   -5.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2944    4.5102   -3.9565 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7064    5.8436   -4.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2809    2.6443   -5.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3332    2.6742   -3.9792 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719    1.5296   -3.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2358    1.9131   -3.1191 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0654    3.4057   -2.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1984    1.4329   -4.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1257    1.7980   -5.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0782    1.4033   -6.4521 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9676    0.5005   -5.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4474    2.6650   -7.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4492    3.7712   -6.5406 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    2.3579   -8.2261 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4324    3.4576   -8.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8843    4.5287   -6.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4971    6.4687   -3.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1447    6.2543   -5.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8064    3.7437   -2.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0698    3.6168   -2.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  2  0  0  0  0
  4 37  1  0  0  0  0
  5  6  1  0  0  0  0
  5 38  1  0  0  0  0
  6  7  2  0  0  0  0
  6 39  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 25 26  1  0  0  0  0
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 28 57  1  0  0  0  0
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 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 63  1  0  0  0  0
M  END
$$$$

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2025-06-21, 762👍, 0💬