Molecule FYI-1009439

A

Molecule Summary:

ID: FYI-1009439
Names:
InChIKey: OARHKWHIKWYQEK-UHFFFAOYSA-O
SMILES: C[OH+]c2ccc(/C=[C+]/C(=O)c1ccc(Cl)cc1)cc2

Received at FYIcenter.com on: 2024-05-09

Molecule ID: FYI-1009439 Edit

Molecule Structure InChIKey: OARHKWHIKWYQEK-UHFFFAOYSA-O

Molecule Structure SMILES String: C[OH+]c2ccc(/C=[C+]/C(=O)c1ccc(Cl)cc1)cc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1009439
FYIcenter.com

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  3  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   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
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 12 13  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009439-3D
FYIcenter.com

 32 33  0  0  0  0  0  0  0  0999 V2000
    1.0646   -0.1291   -0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4600   -0.1093   -0.2196 O   0  3  0  0  0  0  0  0  0  0  0  0
    3.1919   -1.2125    0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7373   -2.5386    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5650   -3.6216    0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8589   -3.3999    0.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8226   -4.4357    1.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7034   -5.7304    1.3839 C   0  3  0  0  0  0  0  0  0  0  0  0
    5.9897   -7.1002    1.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6096   -7.2707    2.8036 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6128   -8.2529    0.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0554   -9.5293    1.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6950  -10.6665    0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8973  -10.5321   -0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4141  -11.9320   -1.4290 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4691   -9.2685   -0.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8311   -8.1258   -0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2962   -2.0695    1.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4857   -0.9925    0.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6889    0.8637   -0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6892   -0.3811    0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6865   -0.8903   -0.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8514    0.7667    0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7471   -2.7800   -0.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1799   -4.6360    0.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7635   -4.0567    1.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6818   -9.6459    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0375  -11.6464    0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490   -9.1757   -1.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4858   -7.1565   -0.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2980   -1.8539    1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116    0.0046    0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  2  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  2  0  0  0  0
  7  8  2  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  2  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
$$$$

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2024-05-15, 1734👍, 0💬