Molecule FYI-1006525

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A

Molecule Summary:

ID: FYI-1006525
Names:
InChIKey: RHBGITBPARBDPH-HSFFGMMNSA-N
SMILES: O=C(O)/C=C/C=C\\c2ccc1OCOc1c2

Received at FYIcenter.com on: 2023-12-31

Molecule ID: FYI-1006525 Edit

Molecule Structure InChIKey: RHBGITBPARBDPH-HSFFGMMNSA-N

Molecule Structure SMILES String: O=C(O)/C=C/C=C\c2ccc1OCOc1c2

Download SDF Download SVG Structure in 2D SDF:

FYI-1006525
FYIcenter.com

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.5792    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9541    4.8052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5282    4.6895    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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  4  7  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006525-3D
FYIcenter.com

 26 27  0     0  0  0  0  0  0999 V2000
    2.3462    1.6909   -1.1162 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8114    1.0510    0.6868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2389    1.1864    0.2423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1376    1.9801    0.6425 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9759    0.5138   -0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8126    0.1484    0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6759   -1.4452   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8968   -0.2627   -0.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6167   -1.0139    1.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5309   -1.8186    0.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5095    2.0258   -0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4485   -2.2998   -0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7522   -1.9388   -0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2063   -0.6213   -0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5015   -0.2794   -0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8909    1.0833    0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2619    0.0420   -1.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2783   -1.2981    2.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3569   -2.7396    1.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3408    2.9959    0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3721    2.1108   -1.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1976   -3.3213   -0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5027   -2.6752   -0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4722    0.1107    0.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2831   -0.9742   -0.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5515    2.0779    0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3 16  1  0  0  0  0
  3 26  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
$$$$

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2024-01-10, 1989👍, 0💬