Molecule FYI-1002399

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A

Molecule Summary:

ID: FYI-1002399
Names:
InChIKey: LXCFILQKKLGQFO-UHFFFAOYSA-N
SMILES: COC(=O)c1ccc(O)cc1

Received at FYIcenter.com on: 2023-03-14

Molecule ID: FYI-1002399 Edit

Molecule Structure InChIKey: LXCFILQKKLGQFO-UHFFFAOYSA-N

Molecule Structure SMILES String: COC(=O)c1ccc(O)cc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1002399
FYIcenter.com

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2129    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    2.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    2.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    4.2013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642    2.1007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2728    2.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0  0  0  0
  8 10  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002399-3D
FYIcenter.com

 19 19  0     0  0  0  0  0  0999 V2000
   -2.4002   -0.8394   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8165   -0.3105   -0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3204    1.4612    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3041    0.1886    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5334    1.3039    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2429   -1.0946    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9181    1.1361   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6277   -1.2625    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4654   -0.1470    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7479    0.3633    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8313   -0.7992   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278    2.3123   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3698   -1.9917    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    2.0131   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0486   -2.2643    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2008   -1.8280   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1933   -0.2939   -0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1950   -0.2941    0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2399    0.5652   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
$$$$

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2023-04-13, 1543👍, 0💬