Molecule FYI-1013620

A

Molecule Summary:

ID: FYI-1013620
Names:
InChIKey: OETVZOVEVPVDHR-UHFFFAOYSA-N
SMILES: CC(C)(C)c1cc(CCC(=O)OCCS(=O)(=O)O)cc(C(C)(C)C)c1O

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

Molecule ID: FYI-1013620 Edit

Molecule Structure InChIKey: OETVZOVEVPVDHR-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)(C)c1cc(CCC(=O)OCCS(=O)(=O)O)cc(C(C)(C)C)c1O

Download SDF Download SVG Structure in 2D SDF:

FYI-1013620
FYIcenter.com

 26 26  0  0  0  0  0  0  0  0999 V2000
   14.5493    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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
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    8.4871    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 23 21  1  0  0  0  0
 24 21  1  0  0  0  0
  2 25  2  0  0  0  0
  2 26  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013620-3D
FYIcenter.com

 56 56  0  0  0  0  0  0  0  0999 V2000
    1.0113   -0.2377   -0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9229    1.0993   -1.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0328    0.0415    1.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3755   -1.1012    2.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036   -1.0149    3.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0920   -2.2722    4.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5364   -2.7223    4.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5520   -7.2324    6.4689 S   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9465    0.2453    3.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2883   -2.0919    1.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
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  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4 33  1  0  0  0  0
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  4 35  1  0  0  0  0
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  5 25  2  0  0  0  0
  6  7  2  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
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 19 20  2  0  0  0  0
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 25 26  1  0  0  0  0
 26 56  1  0  0  0  0
M  END
$$$$

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2025-02-16, 867👍, 0💬