Molecule FYI-1001938

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Molecule Summary:

ID: FYI-1001938
SMILES: CC(=O)OC1=CC=CC=C1C(=O)O

Received at FYIcenter.com on: 2023-01-02

Molecule ID: FYI-1001938 Edit

Molecule Structure SMILES String: CC(=O)OC1=CC=CC=C1C(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1001938
FYIcenter.com

 13 13  0  0  0  0  0  0  0  0999 V2000
    4.8498    6.3000    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
    2.4249    6.3000    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
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    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  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001938-3D
FYIcenter.com

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.9361    1.0964    0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864    1.4494    0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8018    2.3581   -0.5041 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1528    0.5898    0.9975 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5590    0.7340    1.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2795    0.9641   -0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6655    1.1203   -0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3380    1.0241    1.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6274    0.7536    2.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2344    0.5880    2.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5643    0.2722    3.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9808    0.6638    4.6141 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5080   -0.5614    3.4194 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3498    1.6900   -0.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5989    1.3258    1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7816    0.0404    0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7803    1.0441   -1.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2181    1.3286   -1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4171    1.1578    1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1655    0.6676    3.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3251   -0.8424    2.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
$$$$

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2023-01-08, 646👍, 0💬