Molecule FYI-1005772

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Molecule Summary:

ID: FYI-1005772
Names:
InChIKey: BQJFBHBDOAIIGS-CMDGGOBGSA-N
SMILES: CC(=O)/C(C)=C/c1ccccc1

Received at FYIcenter.com on: 2023-11-13

Molecule ID: FYI-1005772 Edit

Molecule Structure InChIKey: BQJFBHBDOAIIGS-CMDGGOBGSA-N

Molecule Structure SMILES String: CC(=O)/C(C)=C/c1ccccc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1005772
FYIcenter.com

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    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
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   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
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
  9  4  1  0  0  0  0
 10  2  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005772-3D
FYIcenter.com

 24 24  0     0  0  0  0  0  0999 V2000
   -3.8521    0.7476   -0.0871 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8914   -0.3500    0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5166    0.3094   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5509   -0.6225    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5614   -0.3604   -1.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5650   -0.0859    1.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2849    1.7907   -0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9661   -0.1040    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9316   -0.1017   -1.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9354    0.1728    1.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186    0.1649   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3327   -1.5610    0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7796   -1.6795    0.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0380   -0.5669   -2.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0447   -0.0769    2.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7466    2.3216    0.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2257    2.0618   -0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7253    2.1630   -1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4638   -0.1078   -2.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4705    0.3805    2.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6855    0.3663   -0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9482   -2.1337   -0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4230   -1.6583    0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9542   -1.9562    1.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  2  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
  7 18  1  0  0  0  0
  8 12  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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2023-11-18, 2504👍, 0💬