Molecule FYI-1002478

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A

Molecule Summary:

ID: FYI-1002478
Names:
InChIKey: KMZHZAAOEWVPSE-UHFFFAOYSA-N
SMILES: CC(=O)OCC(O)CO

Received at FYIcenter.com on: 2023-04-04

Molecule ID: FYI-1002478 Edit

Molecule Structure InChIKey: KMZHZAAOEWVPSE-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(=O)OCC(O)CO

Download SDF Download SVG Structure in 2D SDF:

FYI-1002478
FYIcenter.com

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1825    3.4599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002478-3D
FYIcenter.com

 19 18  0     1  0  0  0  0  0999 V2000
    0.7800   -0.1898   -0.1504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6217    0.4979   -1.4175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3637   -0.7362    0.3898 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7114    0.8360    0.5945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4673    0.6780   -0.0078 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0070    0.9195    0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9802   -0.5774    0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1268   -0.0986    0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8076   -1.3296   -0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0614    1.5523    0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1532    1.0664    1.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440    1.8142   -0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8591   -0.5200    1.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4740   -1.4760    0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5659    0.3390   -1.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8286    0.0444    0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6359   -1.4242   -1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4331   -2.2095    0.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8842   -1.2496   -0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2 15  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
$$$$

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2023-04-26, 542👍, 0💬