Molecule FYI-1007302

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Molecule Summary:

ID: FYI-1007302
Names:
InChIKey: WKOLLVMJNQIZCI-UHFFFAOYSA-N
SMILES: COc1cc(C(=O)O)ccc1O

Received at FYIcenter.com on: 2024-02-15

Molecule ID: FYI-1007302 Edit

Molecule Structure InChIKey: WKOLLVMJNQIZCI-UHFFFAOYSA-N

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

Download SDF Download SVG Structure in 2D SDF:

FYI-1007302
FYIcenter.com

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    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
    1.2125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
    1.2125    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12  4  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007302-3D
FYIcenter.com

 20 20  0     0  0  0  0  0  0999 V2000
    2.2270   -1.2769   -0.4333 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7732    1.4275   -0.0997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4158    0.6003    0.2100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8793   -1.5824   -0.1287 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153   -0.3850   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1481    0.0653   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1036   -0.8386   -0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4895    0.9724   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8736    1.4226    0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4451    1.8762    0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5231   -0.4076    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7933   -1.8737    0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3039   -1.8992   -0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6561    2.1603    0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6453    2.9362    0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0365   -2.4502    1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2232   -1.1092    1.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5904   -2.5523    0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7705    2.3908    0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3397    0.2710    0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  1  0  0  0  0
  3 20  1  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
$$$$

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2024-03-07, 189👍, 0💬