Molecule FYI-1005462

A

Molecule Summary:

ID: FYI-1005462
Names:
InChIKey: OMSMOYXXQOKFAT-MDZDMXLPSA-N
SMILES: COc3cc(OC)c(C1C=CC=CC1/C=C/c2cc(OC)c(C(=O)O)cc2C=O)cc3OC

Received at FYIcenter.com on: 2023-10-30

Molecule ID: FYI-1005462 Edit

Molecule Structure InChIKey: OMSMOYXXQOKFAT-MDZDMXLPSA-N

Molecule Structure SMILES String: COc3cc(OC)c(C1C=CC=CC1/C=C/c2cc(OC)c(C(=O)O)cc2C=O)cc3OC

Download SDF Download SVG Structure in 2D SDF:

FYI-1005462
FYIcenter.com

 33 35  0  0  0  0  0  0  0  0999 V2000
   12.1243    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    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
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    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
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.8000    0.0000 C   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
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  5  4  2  0  0  0  0
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 29 28  1  0  0  0  0
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 31 30  2  0  0  0  0
 31  4  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005462-3D
FYIcenter.com

 59 61  0  0  1  0  0  0  0  0999 V2000
    2.1429    1.4000    0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6434    0.1063    1.1416 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806   -0.8912    1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9103   -0.6234    1.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8362   -1.6487    1.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1587   -1.4046    2.0701 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4637   -0.1676    2.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4293   -2.9880    1.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3789   -4.1399    2.0702 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7955   -4.9971    3.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2777   -6.2091    2.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1718   -6.7325    1.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7732   -4.9875    0.8103 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1941   -5.5251    0.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1874   -5.1799    0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7141   -6.9935   -0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9418   -7.6675   -0.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1809   -8.8293   -1.2451 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1093   -9.3770   -2.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9970   -7.1387    0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3615   -7.7447    0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$

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2023-11-06, 2106👍, 0💬