Molecule FYI-1014272

A

Molecule Summary:

ID: FYI-1014272
Names:
InChIKey: GATJSOAOHLWXJJ-UHFFFAOYSA-N
SMILES: CC(C)(C)C1=CC(O)(CCC(=O)OCCSCCO)C=C(C(C)(C)C)C1=O

Received at FYIcenter.com on: 2025-03-19

Molecule ID: FYI-1014272 Edit

Molecule Structure InChIKey: GATJSOAOHLWXJJ-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)(C)C1=CC(O)(CCC(=O)OCCSCCO)C=C(C(C)(C)C)C1=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1014272
FYIcenter.com

 27 27  0  0  0  0  0  0  0  0999 V2000
   13.3368    5.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0374    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5124    4.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    4.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  9  8  1  0  0  0  0
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  1 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  9 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014272-3D
FYIcenter.com

 61 61  0  0  1  0  0  0  0  0999 V2000
    1.0400   -0.3115    0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5340   -0.1458    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3393   -0.9542    1.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6999   -0.7747   -1.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9783    1.3343    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1763    2.3647    0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6343    3.7820    0.4658 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.6458    4.6305   -0.1000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8423    4.1651    1.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9076    3.3298    2.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0674    3.7219    4.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8718    4.5414    4.5056 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2563    2.9608    4.8705 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9878    2.2399    5.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731    2.6471    7.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5091    1.5921    8.4387 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9114    2.2555   10.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5990    1.5070   11.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0134    1.6779   11.1385 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8728    4.0334   -0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7408    3.0842   -0.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0491    3.3950   -1.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1651    3.6664   -0.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4692    2.2370   -2.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 30  1  0  0  0  0
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  7  8  1  0  0  0  0
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 26 27  2  0  0  0  0
M  END
$$$$

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2025-04-11, 1412👍, 0💬