Molecule FYI-1005278

A

Molecule Summary:

ID: FYI-1005278
Names:
InChIKey: BDKHZINHSZZFHS-UHFFFAOYSA-N
SMILES: O=C(OCCO)c3ccc(C(=O)OCCOC(=O)c2ccc(C(=O)OCCOC(=O)c1ccc(C(=O)OCCO)cc1)cc2)cc3

Received at FYIcenter.com on: 2023-10-20

Molecule ID: FYI-1005278 Edit

Molecule Structure InChIKey: BDKHZINHSZZFHS-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(OCCO)c3ccc(C(=O)OCCOC(=O)c2ccc(C(=O)OCCOC(=O)c1ccc(C(=O)OCCO)cc1)cc2)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1005278
FYIcenter.com

 46 48  0  0  0  0  0  0  0  0999 V2000
   29.0985    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3109    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3109    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5234    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5234    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.7358    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.9483    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1607    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3731    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8861    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8861    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4612    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2488    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8239    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1866    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    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    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    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    3.5000    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
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    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
   18.1866    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.2000    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
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  3  2  0  0  0  0
 11 10  1  0  0  0  0
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 12  1  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 25  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  2  0  0  0  0
 33 31  1  0  0  0  0
 34 33  2  0  0  0  0
 35 34  1  0  0  0  0
 36 35  2  0  0  0  0
 37 36  1  0  0  0  0
 38 37  2  0  0  0  0
 39 37  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 36  1  0  0  0  0
 44 43  2  0  0  0  0
 44 33  1  0  0  0  0
 45 24  1  0  0  0  0
 46 45  2  0  0  0  0
 46 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005278-3D
FYIcenter.com

 76 78  0  0  0  0  0  0  0  0999 V2000
    3.0789    0.8054   -0.2450 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6301    1.8325    0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1938    2.8988   -0.4838 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401    2.9638   -1.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9177    2.0155   -2.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5217    2.3114   -2.7964 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    2.0946    1.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0924    1.0857    2.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2061    1.2899    3.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8345    2.5218    4.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0011    2.8541    5.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1663    3.9976    6.3282 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0122    2.0154    8.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4818    2.0731    8.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6934    2.4263    9.9468 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0533    3.7726   13.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3327    3.5265    3.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 35  1  0  0  0  0
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 37 38  1  0  0  0  0
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M  END
$$$$

✍: FYIcenter.com

2023-10-27, 1885👍, 0💬