Molecule FYI-1004945

A

Molecule Summary:

ID: FYI-1004945
Names:
InChIKey: MRYSFEINIBGAOP-NUUTUOHJSA-N
SMILES: COc2cc(/C=C/C(O)=C/C(=O)/C=C/c1ccc(OC(C)=O)c(OC)c1)ccc2O

Received at FYIcenter.com on: 2023-10-03

Molecule ID: FYI-1004945 Edit

Molecule Structure InChIKey: MRYSFEINIBGAOP-NUUTUOHJSA-N

Molecule Structure SMILES String: COc2cc(/C=C/C(O)=C/C(=O)/C=C/c1ccc(OC(C)=O)c(OC)c1)ccc2O

Download SDF Download SVG Structure in 2D SDF:

FYI-1004945
FYIcenter.com

 30 31  0  0  0  0  0  0  0  0999 V2000
   20.6114    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1866    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9740    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9740    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1866    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
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  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
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  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 11 10  1  0  0  0  0
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 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  2  0  0  0  0
 23 18  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 23  2  0  0  0  0
 26 15  1  0  0  0  0
 27  5  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 29  3  1  0  0  0  0
 30 29  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004945-3D
FYIcenter.com

 52 53  0  0  0  0  0  0  0  0999 V2000
    3.4218    1.0644   -2.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8361    0.5685   -0.8007 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5761    1.3505    0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9463    2.6007    0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7199    3.3338    1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0924    4.6690    1.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494    5.0861    0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5107    6.3948    0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2458    7.4315    1.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269    6.5913    0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730    7.9352    0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7514    8.9864    0.0226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8626    7.9116    0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5446    9.0707    0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0117    9.1689    0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8201    9.3958    0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2439    9.4842    0.3867 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0912   10.4513    0.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5262   10.0758    0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7351   11.4710    1.5128 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1632    2.8021    2.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7916    1.5558    2.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9923    0.8382    1.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119   -0.3880    1.5788 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7090    0.3321   -2.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.1509   10.3942    1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4396    7.3194   -0.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0186    3.3520    3.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1208    1.1673    3.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8097   -0.6091    2.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 29  2  0  0  0  0
  4  5  2  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  2  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 37  1  0  0  0  0
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 10 38  1  0  0  0  0
 11 12  2  0  0  0  0
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 25 48  1  0  0  0  0
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 27 50  1  0  0  0  0
 28 29  1  0  0  0  0
 28 51  1  0  0  0  0
 29 30  1  0  0  0  0
 30 52  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-10-13, 1488👍, 0💬