Molecule FYI-1005879

A

Molecule Summary:

ID: FYI-1005879
Names:
InChIKey: KHYYOJLDFNMDRX-UHFFFAOYSA-N
SMILES: O=C(O)CCCCC(=O)OCCOC(=O)c1ccc(C(=O)OCCOCCO)cc1

Received at FYIcenter.com on: 2023-11-17

Molecule ID: FYI-1005879 Edit

Molecule Structure InChIKey: KHYYOJLDFNMDRX-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(O)CCCCC(=O)OCCOC(=O)c1ccc(C(=O)OCCOCCO)cc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1005879
FYIcenter.com

 30 30  0  0  0  0  0  0  0  0999 V2000
   21.8238    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 O   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
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
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 13 12  1  0  0  0  0
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 15 14  2  0  0  0  0
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 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
 23 19  1  0  0  0  0
 24 23  2  0  0  0  0
 24 16  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005879-3D
FYIcenter.com

 56 56  0  0  0  0  0  0  0  0999 V2000
    6.9250    1.0155   -4.5007 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0777    1.3933   -4.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4066    2.7015   -4.2789 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2848    0.4850   -4.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9537   -0.9077   -3.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5163   -0.8812   -2.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2392   -2.2761   -1.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4492   -3.1769   -1.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4766   -4.2565   -2.3573 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4760   -2.6475   -1.0676 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6480   -3.4776   -0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4339   -4.5822    0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5327   -5.5104    0.1413 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3191   -5.4266    1.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3636   -4.5092    2.0434 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1401   -6.6605    1.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5252   -9.0418    1.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6791   -8.9755    1.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4040  -10.2380    2.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0362  -11.3520    1.8668 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4300   -9.9437    3.0220 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5843  -10.8323    4.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8952  -11.6009    4.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0256  -12.3379    5.3073 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2235  -13.1223    5.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3082  -13.8764    6.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1999  -14.7615    6.7941 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0567   -7.7433    2.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2875   -6.5995    2.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3604    2.8716   -4.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0587    0.9335   -3.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.4051   -5.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8516   -1.5291   -3.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1966   -9.9979    0.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7341  -11.5161    4.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5728  -10.2011    5.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7370  -10.9059    3.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9051  -12.2805    3.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0925  -12.4647    5.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9312   -7.6647    3.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5794   -5.6639    2.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6  7  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  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
 11 12  1  0  0  0  0
 11 40  1  0  0  0  0
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 19 20  1  0  0  0  0
 19 29  2  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 25  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 26  1  0  0  0  0
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 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 28  1  0  0  0  0
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 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 29 30  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-25, 335👍, 0💬