Molecule FYI-1013603

A

Molecule Summary:

ID: FYI-1013603
Names:
InChIKey: IQMVENNRRSUTLB-UHFFFAOYSA-N
SMILES: CC(C)(C)c1cc(C(=O)OCCS(=O)(=O)O)cc(C(C)(C)C)c1

Received at FYIcenter.com on: 2025-01-16

Molecule ID: FYI-1013603 Edit

Molecule Structure InChIKey: IQMVENNRRSUTLB-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)(C)c1cc(C(=O)OCCS(=O)(=O)O)cc(C(C)(C)C)c1

Download SDF Download SVG Structure in 2D SDF:

FYI-1013603
FYIcenter.com

 23 23  0  0  0  0  0  0  0  0999 V2000
   11.6119    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2119    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 19 16  1  0  0  0  0
 20  7  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  1  0  0  0  0
 23 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013603-3D
FYIcenter.com

 49 49  0     0  0  0  0  0  0999 V2000
    4.5888   -0.1202   -0.5172 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9911    1.1029    0.5403 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7556    3.0362    0.3539 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0221   -0.7619   -0.0767 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7826    0.6804   -1.7119 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5745   -1.1562   -0.4528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0185   -2.8506    0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0545    1.1460   -0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2228   -1.3272    0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6871    0.5822   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5018   -0.7998   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3234   -3.6613    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2017    0.0913   -0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8255    1.8002    0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1886    1.8720    0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 21  1  0  0  0  0
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  3 21  2  0  0  0  0
  4 49  1  0  0  0  0
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 22 45  1  0  0  0  0
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 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-02-16, 1031👍, 0💬