Molecule FYI-1010939

A

Molecule Summary:

ID: FYI-1010939
Names:
InChIKey: GDBUPEWJRQHTCI-PGRGYFNBSA-N
SMILES: C[C@@H]2O[C@@H](OC(=O)c1ccc(O)cc1)[C@H](O)[C@H](O)[C@H]2O

Received at FYIcenter.com on: 2024-07-18

Molecule ID: FYI-1010939 Edit

Molecule Structure InChIKey: GDBUPEWJRQHTCI-PGRGYFNBSA-N

Molecule Structure SMILES String: C[C@@H]2O[C@@H](OC(=O)c1ccc(O)cc1)[C@H](O)[C@H](O)[C@H]2O

Download SDF Download SVG Structure in 2D SDF:

FYI-1010939
FYIcenter.com

 20 21  0  0  1  0  0  0  0  0999 V2000
   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
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    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
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   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
    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
    3.6373    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
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  7  2  1  0  0  0  0
  6  8  1  1  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 11  1  0  0  0  0
 17 14  1  0  0  0  0
  5 18  1  6  0  0  0
  4 19  1  6  0  0  0
  3 20  1  1  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1010939-3D
FYIcenter.com

 36 37  0     1  0  0  0  0  0999 V2000
   -1.9645   -1.4183   -0.2819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6690    2.1229    1.0433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2768    1.6973   -1.7516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1257   -0.3439    0.7647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5629   -0.5134    1.9285 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6431   -2.3426   -0.0797 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7413    1.4527   -0.2405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6738    1.2461    0.5201 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1728    0.6457   -0.7948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3590    0.1490    1.5383 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1936   -0.4280   -1.2895 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4244   -0.8999    0.9384 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7209   -1.1590   -2.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8157   -1.1779    0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1205   -0.4813    0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2829   -1.2168    0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1302    0.8805   -0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5087   -0.5622    0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3559    1.5352   -0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5453    0.8139   -0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7784    1.8535    0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1783    0.2315   -0.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9280    0.5976    2.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2374    0.0327   -1.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3515   -1.7449    1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6821   -1.6396   -2.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8455   -0.4849   -3.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0295   -1.9571   -2.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8568    2.7903    0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7445    1.3469   -2.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8778   -1.0448    1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2672   -2.2878    0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2186    1.4623   -0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4282   -1.1352    0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3781    2.6068   -0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4572    0.8017   -0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 29  1  0  0  0  0
  3  9  1  0  0  0  0
  3 30  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  0  0  0  0
  6 14  2  0  0  0  0
  7 20  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
$$$$

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2024-08-06, 1558👍, 0💬