Molecule FYI-1003851

A

Molecule Summary:

ID: FYI-1003851
Names:
InChIKey: QSPPGNXCKDRWNC-UHFFFAOYSA-N
SMILES: Cc1cc(CCC(=O)OCCOCCOCCO)cc(C(C)(C)C)c1O

Received at FYIcenter.com on: 2023-08-01

Molecule ID: FYI-1003851 Edit

Molecule Structure InChIKey: QSPPGNXCKDRWNC-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc1cc(CCC(=O)OCCOCCOCCO)cc(C(C)(C)C)c1O

Download SDF Download SVG Structure in 2D SDF:

FYI-1003851
FYIcenter.com

 26 26  0  0  0  0  0  0  0  0999 V2000
   16.9742    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1866    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0990    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6990    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    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
    7.2747    1.4000    0.0000 O   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
    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
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
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  7  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
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 12  9  1  0  0  0  0
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 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003851-3D
FYIcenter.com

 58 58  0     0  0  0  0  0  0999 V2000
    4.1152    1.5707    0.8829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2364   -2.5921   -0.0494 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495   -3.5845    0.5784 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7051    2.1991   -2.4581 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4663    1.3440    1.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9025    0.7105    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2412    0.8774    3.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6398    2.8931    1.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3703   -0.6261   -1.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0210   -3.0808   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 13  1  0  0  0  0
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  3 20  2  0  0  0  0
  4 22  1  0  0  0  0
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  6 26  1  0  0  0  0
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  7 10  1  0  0  0  0
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 21 22  1  0  0  0  0
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M  END
$$$$

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2023-08-09, 2592👍, 0💬