Molecule FYI-1006239

A

Molecule Summary:

ID: FYI-1006239
Names:
InChIKey: VEQACXWBQPLDPZ-UHFFFAOYSA-N
SMILES: COc3cc2c(=O)c1c(O)c(C/C=C(C)\\C)c(OC)cc1oc2cc3O

Received at FYIcenter.com on: 2023-12-05

Molecule ID: FYI-1006239 Edit

Molecule Structure InChIKey: VEQACXWBQPLDPZ-UHFFFAOYSA-N

Molecule Structure SMILES String: COc3cc2c(=O)c1c(O)c(C/C=C(C)\C)c(OC)cc1oc2cc3O

Download SDF Download SVG Structure in 2D SDF:

FYI-1006239
FYIcenter.com

 26 28  0  0  0  0  0  0  0  0999 V2000
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  6  1  1  0  0  0  0
  7  6  2  0  0  0  0
  8  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 11  4  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19  8  1  0  0  0  0
 20  2  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 23  1  1  0  0  0  0
 24 22  1  0  0  0  0
 25 24  1  0  0  0  0
 26 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006239-3D
FYIcenter.com

 46 48  0     0  0  0  0  0  0999 V2000
    1.2884    1.7316    0.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4001    2.2338    0.4106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5281   -2.1330    0.8374 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0734   -2.3110    0.6017 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9695   -1.2076   -0.0515 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9984    1.5424   -0.4457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0780   -0.2488    0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4653    0.0362    0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0761    1.1213    0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3467   -0.7973    0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4082   -0.4301    0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8298   -0.5368    0.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3164    1.4074    0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197   -1.1027    0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178    0.9506    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0475    1.9505    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6009   -1.1581    0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6300    1.6093   -0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5006   -0.9543   -0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8087   -0.4944   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8235    0.8866   -0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8158   -0.9480   -0.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4191   -1.3798   -2.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8192   -0.4932    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0425    2.4495   -0.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3944   -1.7241   -1.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6382    2.6858   -0.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0920   -2.2299   -1.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5631   -0.9112   -2.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6528   -2.4246   -1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3361   -2.2593   -1.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  1  0  0  0  0
  2 25  1  0  0  0  0
  3 10  1  0  0  0  0
  3 33  1  0  0  0  0
  4 14  2  0  0  0  0
  5 20  1  0  0  0  0
  5 26  1  0  0  0  0
  6 21  1  0  0  0  0
  6 43  1  0  0  0  0
  7  9  1  0  0  0  0
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  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 16  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  2  0  0  0  0
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 12 28  1  0  0  0  0
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 15 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 20  1  0  0  0  0
 17 30  1  0  0  0  0
 18 21  1  0  0  0  0
 18 31  1  0  0  0  0
 19 22  2  0  0  0  0
 19 32  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
$$$$

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2023-12-17, 2386👍, 0💬