Molecule FYI-1014253

A

Molecule Summary:

ID: FYI-1014253
Names:
InChIKey: ZMDOXAIVVPFHGF-MDZDMXLPSA-N
SMILES: CCC(CO)(COC(=O)/C=C/C(=O)OCC(C)(C)CO)COC(=O)c1ccc(C(=O)O)cc1

Received at FYIcenter.com on: 2025-03-17

Molecule ID: FYI-1014253 Edit

Molecule Structure InChIKey: ZMDOXAIVVPFHGF-MDZDMXLPSA-N

Molecule Structure SMILES String: CCC(CO)(COC(=O)/C=C/C(=O)OCC(C)(C)CO)COC(=O)c1ccc(C(=O)O)cc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1014253
FYIcenter.com

 33 33  0  0  0  0  0  0  0  0999 V2000
   14.5493    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9996    6.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3996    6.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6374    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6996    5.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7617    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   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
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  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
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 13 11  1  0  0  0  0
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 20 16  1  0  0  0  0
 21 20  2  0  0  0  0
 21 13  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  1 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014253-3D
FYIcenter.com

 63 63  0  0  1  0  0  0  0  0999 V2000
    2.7757    0.2039    1.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3932    0.0386   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9287    1.1007   -1.0483 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4766    0.6926   -2.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0576    0.6271   -2.5837 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3540    2.5119   -0.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8396    3.0121    0.4990 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4493    4.2237    0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6061    4.9669   -0.4540 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8966    4.5044    1.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6877    5.5617    2.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0126    5.9541    3.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5403    7.2026    3.4208 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4800    7.9687    4.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1923    8.8328    4.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1850    9.6888    5.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1775    9.7679    3.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9145    7.9672    4.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8656    7.0640    5.7421 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4775    1.1281   -1.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9898    2.0634   -1.9796 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8389    3.0186   -1.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2180    3.1594   -0.3721 O   0  0  0  0  0  0  0  0  0  0  0  0
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 33 63  1  0  0  0  0
M  END
$$$$

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2025-04-11, 1318👍, 0💬