Molecule FYI-1002405

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A

Molecule Summary:

ID: FYI-1002405
Names:
InChIKey: DULCUDSUACXJJC-UHFFFAOYSA-N
SMILES: CCOC(=O)Cc1ccccc1

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

Molecule ID: FYI-1002405 Edit

Molecule Structure InChIKey: DULCUDSUACXJJC-UHFFFAOYSA-N

Molecule Structure SMILES String: CCOC(=O)Cc1ccccc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1002405
FYIcenter.com

 12 12  0  0  0  0  0  0  0  0999 V2000
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    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
    1.2125    2.8000    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
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  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
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12  7  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002405-3D
FYIcenter.com

 24 24  0     0  0  0  0  0  0999 V2000
    2.6374    0.0236   -0.4163 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1158   -0.1177    1.3115 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3566    0.0168   -0.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534    0.0145   -0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7260   -1.1937   -0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995    1.2205   -0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3817   -0.0351    0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7131   -0.0176    0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0446   -1.1958    0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0180    1.2184    0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6906    0.0103    0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274    0.0559   -0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5240   -0.8439   -1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5403    0.9206   -1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2333   -2.1402   -0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1860    2.1686   -0.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295    0.8325    1.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631   -0.9520    1.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5683   -2.1364    0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5208    2.1574    0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7171    0.0086    0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8733    0.0267    0.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1177   -0.7781   -0.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0846    0.9768   -0.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  2  0  0  0  0
  6 16  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
$$$$

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2023-04-13, 384👍, 0💬