Molecule FYI-1006958

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A

Molecule Summary:

ID: FYI-1006958
Names:
InChIKey: PCMORTLOPMLEFB-ONEGZZNKSA-N
SMILES: COc1cc(/C=C/C(=O)O)cc(OC)c1O

Received at FYIcenter.com on: 2024-01-24

Molecule ID: FYI-1006958 Edit

Molecule Structure InChIKey: PCMORTLOPMLEFB-ONEGZZNKSA-N

Molecule Structure SMILES String: COc1cc(/C=C/C(=O)O)cc(OC)c1O

Download SDF Download SVG Structure in 2D SDF:

FYI-1006958
FYIcenter.com

 28 28  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1000    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
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    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    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    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
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2119    3.3124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6119    0.8876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    7.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    5.0876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  2  0  0  0  0
  7  9  1  0  0  0  0
  4  5  2  0  0  0  0
  8 14  1  0  0  0  0
  5  6  1  0  0  0  0
  7 15  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
 10 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 10 18  1  0  0  0  0
 16 20  1  0  0  0  0
 10 19  1  0  0  0  0
  5 21  1  0  0  0  0
  4 24  1  0  0  0  0
  3 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  8 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006958-3D
FYIcenter.com

 28 28  0     0  0  0  0  0  0999 V2000
    2.7115    2.1823   -0.0467 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9137   -2.5326   -0.3101 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6805   -0.3997   -0.3018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9576   -0.6320   -0.9246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6754    0.7231    0.8889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4018    0.2705    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8561    1.1221   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4535   -1.2563   -0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3403   -0.1797   -0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4850    1.3471    0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825   -1.0312   -0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8314    0.5052    0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8016   -0.3629   -0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1348    3.4796    0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320   -3.2272    0.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2220   -0.0084    0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0557    2.3389    0.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5757   -1.8958   -0.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1154    1.4613    0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5965   -1.3120   -0.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1359    0.4598   -0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6278    3.5980    1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4853    3.7239   -0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9588    4.2008    0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3419   -3.3324    1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0208   -2.7043    1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -4.2248    0.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9137   -0.4284   -0.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3  9  1  0  0  0  0
  3 21  1  0  0  0  0
  4 16  1  0  0  0  0
  4 28  1  0  0  0  0
  5 16  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 16  1  0  0  0  0
 13 20  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
$$$$

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2024-01-31, 248👍, 0💬