Molecule FYI-1006361

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Molecule Summary:

ID: FYI-1006361
Names:
InChIKey: XMUOZGAKXBMOGL-UHFFFAOYSA-N
SMILES: Cc1cc(=O)c(C)c(O)[nH]1

Received at FYIcenter.com on: 2023-12-11

Molecule ID: FYI-1006361 Edit

Molecule Structure InChIKey: XMUOZGAKXBMOGL-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc1cc(=O)c(C)c(O)[nH]1

Download SDF Download SVG Structure in 2D SDF:

FYI-1006361
FYIcenter.com

 10 10  0  0  0  0  0  0  0  0999 V2000
    4.8498    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    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  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  2  0  0  0  0
  9  8  1  0  0  0  0
  9  2  1  0  0  0  0
 10  9  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006361-3D
FYIcenter.com

 19 19  0     0  0  0  0  0  0999 V2000
    0.9325    2.4640    0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0884   -2.3142    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9579    1.1226   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1841    0.0769    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6549   -0.0645   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4149    1.1831   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4767   -1.2503    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0150   -1.2461    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6823    0.0049   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1511    0.0235   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4827    1.9884   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5307   -2.1988    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0424   -0.5213    0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1348    1.0017   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0400   -0.5235   -0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5013    0.5604    0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6221   -0.9653    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5012    0.5591   -0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1732    3.0710    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 19  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
$$$$

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2023-12-29, 361👍, 0💬