Molecule FYI-1008273

A

Molecule Summary:

ID: FYI-1008273
Names:
InChIKey: VEAJTVGEHCAVJK-UHFFFAOYSA-N
SMILES: O=C2CCCCC(=O)OCCOCCOC(=O)c1ccc(cc1)C(=O)OCCOCCO2

Received at FYIcenter.com on: 2024-04-26

Molecule ID: FYI-1008273 Edit

Molecule Structure InChIKey: VEAJTVGEHCAVJK-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C2CCCCC(=O)OCCOCCOC(=O)c1ccc(cc1)C(=O)OCCOCCO2

Download SDF Download SVG Structure in 2D SDF:

FYI-1008273
FYIcenter.com

 32 33  0  0  0  0  0  0  0  0999 V2000
    5.5536    2.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5536    3.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412    4.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1287    3.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1287    2.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7660    4.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9163    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6676    6.9538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5163    3.9616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5609    4.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3153    6.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7237    7.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7556    8.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4086   10.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7086   11.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5407   13.4841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1156   13.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3875   12.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2257   12.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3985    6.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329    5.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5633    4.8942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 23  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 27  9  1  0  0  0  0
  9 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
  7 10  1  0  0  0  0
  7 31  2  0  0  0  0
 30  8  1  0  0  0  0
  8 32  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008273-3D
FYIcenter.com

 60 61  0  0  0  0  0  0  0  0999 V2000
    3.9294    0.0372   -2.6907 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5562    1.0131   -2.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7058    1.6809   -3.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8470    1.4360   -4.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1016    0.5944   -4.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2272    0.0416   -6.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1819   -1.1109   -6.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9674   -1.7546   -7.8127 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2892   -1.4245   -6.0622 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6963   -0.7504   -4.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9212   -1.3655   -4.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1206   -0.5879   -3.0231 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1556   -1.0645   -2.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2155   -0.0598   -1.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2405   -0.3391   -0.0717 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5046    0.4007    1.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4268    0.0386    1.7700 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6989    1.6069    1.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9161    2.0835    2.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1214    3.1043    3.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1031    3.6817    2.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0175    3.3603    1.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7701    2.3094    0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1399    4.6340    3.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7236    3.2839    2.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    2.1840    1.4700 O   0  0  0  0  0  0  0  0  0  0  0  0
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 31 60  1  0  0  0  0
M  END
$$$$

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2024-07-11, 1501👍, 0💬