Molecule FYI-1002317

A

Molecule Summary:

ID: FYI-1002317
Names:
InChIKey: SMNDVBDBKRCKDY-UHFFFAOYSA-N
SMILES: O=C(OCCO)c2ccc(C(=O)OCCOC(=O)c1ccc(C(=O)OCCO)cc1)cc2

Received at FYIcenter.com on: 2023-02-27

Molecule ID: FYI-1002317 Edit

Molecule Structure InChIKey: SMNDVBDBKRCKDY-UHFFFAOYSA-N

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

Download SDF Download SVG Structure in 2D SDF:

FYI-1002317
FYIcenter.com

 32 33  0  0  0  0  0  0  0  0999 V2000
   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
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    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
    7.2747    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
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741   14.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   16.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3989   16.8000    0.0000 O   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  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
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 11 10  1  0  0  0  0
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 13 12  1  0  0  0  0
 14  7  1  0  0  0  0
 15 14  2  0  0  0  0
 15  4  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 22 23  1  0  0  0  0
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 20 22  2  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002317-3D
FYIcenter.com

 54 55  0     0  0  0  0  0  0999 V2000
    1.4473    3.1866   -0.3749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2696    3.2367    0.3149 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5631   -2.7028    0.6204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7308   -2.4136   -0.7657 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7776    3.7454   -2.1685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5975    3.9397    2.0590 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5849   -1.9228   -0.1561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2558   -2.0357    0.9167 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5881   -4.2279    2.7613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7024   -3.4278   -3.3793 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2303    1.7753   -0.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0742    1.8841    0.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6400   -0.5487   -0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6436    4.3506   -0.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4573    4.3971    0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5702    0.6968   -0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5953    1.6918   -1.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1835    1.5835    1.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2751   -0.4651   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4020   -0.1640   -0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3001    0.5298   -0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9020    0.4093    1.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4953    2.9866   -1.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 29  1  0  0  0  0
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  4 30  1  0  0  0  0
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 19 23  2  0  0  0  0
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 21 41  1  0  0  0  0
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 23 43  1  0  0  0  0
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 30 48  1  0  0  0  0
 31 49  1  0  0  0  0
 31 50  1  0  0  0  0
 32 51  1  0  0  0  0
 32 52  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-03-17, 179👍, 0💬