Molecule FYI-1010734

Home > Molecule

A

Molecule Summary:

ID: FYI-1010734
Names:
InChIKey: AFWKBSMFXWNGRE-ONEGZZNKSA-N
SMILES: COc1cc(/C=C/C(C)=O)ccc1O

Received at FYIcenter.com on: 2024-07-09

Molecule ID: FYI-1010734 Edit

Molecule Structure InChIKey: AFWKBSMFXWNGRE-ONEGZZNKSA-N

Molecule Structure SMILES String: COc1cc(/C=C/C(C)=O)ccc1O

Download SDF Download SVG Structure in 2D SDF:

FYI-1010734
FYIcenter.com

 26 26  0  0  0  0  0  0  0  0999 V2000
    4.8497    8.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.4124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    6.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.8124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    8.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.3124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    2.4249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 23  1  0  0  0  0
  3 12  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1010734-3D
FYIcenter.com

 26 26  0     0  0  0  0  0  0999 V2000
   -2.5932    1.6791   -0.5175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0064   -0.6519    0.0258 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4390   -0.8490   -0.1180 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1444   -0.6987   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9352    0.5111   -0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5408    0.4910   -0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5649   -1.8684    0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6445   -0.6586   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9594   -1.8483    0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5984   -0.7197   -0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3934    0.3651    0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779    0.2358    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8787    2.5075    0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6702    1.5050    0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0253    1.4177   -0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0482   -2.8049    0.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996   -2.7666    0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0501   -1.7010   -0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0051    1.3646    0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159    1.9792    1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4112    3.3946    0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9513    2.8266    1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3234   -1.5483    0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9614    1.6101    1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5629    1.4601   -0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0887    2.3782   -0.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 23  1  0  0  0  0
  3 12  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-07-25, 220👍, 0💬