Molecule FYI-1002489

A

Molecule Summary:

ID: FYI-1002489
Names: 2,3-BORNANEDIONE;
InChIKey: VNQXSTWCDUXYEZ-UHFFFAOYSA-N
SMILES: CC1(C2CCC1(C(=O)C2=O)C)C

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

Molecule ID: FYI-1002489 Edit

Molecule Names: 2,3-BORNANEDIONE;

Molecule Structure InChIKey: VNQXSTWCDUXYEZ-UHFFFAOYSA-N

Molecule Structure SMILES String: CC1(C2CCC1(C(=O)C2=O)C)C

Download SDF Download SVG Structure in 2D SDF:

FYI-1002489
FYIcenter.com

 26 27  0     1  0  0  0  0  0999 V2000
    5.6137   -2.1590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2385    0.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2369    1.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7147   -0.7841    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9735    0.1818    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3420   -1.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1137   -1.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3725   -0.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3415    2.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3234    1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4559   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9595   -0.4380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7636   -1.5994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5765   -1.9501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8057    0.1523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4142   -0.6396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9581    2.0942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4063    2.7756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7248    2.2238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5756    2.1376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7570    1.8233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0712    1.0048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570   -1.5896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2954   -2.3489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0548   -1.9105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002489-3D
FYIcenter.com

 26 27  0     1  0  0  0  0  0999 V2000
    1.8061    1.6926   -0.1649 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4530   -1.0776   -0.3887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9819   -0.3973   -0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860    0.8258    0.2813 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0397   -1.3888    0.0769 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5526    0.2917    1.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1961   -1.2159    1.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0006    0.7988   -0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3400   -0.6551   -0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8210   -0.2424   -2.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4508   -0.7924   -0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1510    2.1606    0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293   -2.4089   -0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5492    0.4112    2.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1637    0.7965    2.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6916   -1.4659    2.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0222   -1.8421    1.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0319   -1.1925   -2.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1810    0.0684   -2.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5209    0.5051   -2.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6756   -1.7493   -0.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1303   -0.0405   -0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7123   -0.9018    0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2228    2.1158    0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7109    2.9300    0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0260    2.4970   -0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
$$$$

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2023-04-26, 759👍, 0💬