Molecule FYI-1003652

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A

Molecule Summary:

ID: FYI-1003652
Names:
InChIKey: VLMFMOJAUYRNBB-UHFFFAOYSA-N
SMILES: COC(=O)C(CO)n2c(=O)c1ccccc1c2=O

Received at FYIcenter.com on: 2023-07-15

Molecule ID: FYI-1003652 Edit

Molecule Structure InChIKey: VLMFMOJAUYRNBB-UHFFFAOYSA-N

Molecule Structure SMILES String: COC(=O)C(CO)n2c(=O)c1ccccc1c2=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1003652
FYIcenter.com

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 N   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
    4.8498    1.4000    0.0000 C   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
    2.4249    1.4000    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
    0.0000    1.4000    0.0000 C   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
    4.7699    4.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1014    3.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373    6.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    8.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    8.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    6.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047    4.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1732    3.8903    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  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  2  0  0  0  0
  9  1  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 16 11  2  0  0  0  0
 17 12  1  0  0  0  0
 17  1  1  0  0  0  0
 18 17  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003652-3D
FYIcenter.com

 29 30  0     1  0  0  0  0  0999 V2000
   -1.3540    1.8984   -2.1761 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4195    2.1756    1.2787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1930   -1.5912   -1.3485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8927   -0.1145    0.5371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0772   -1.4530    0.9836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3079    0.3749   -0.0537 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7264    0.6618   -0.1321 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8929    0.5061    0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083   -0.6213   -0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5941    1.1556    0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2887   -0.7089   -0.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1567    0.8869   -1.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5657   -0.4239    0.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1346    0.8638    0.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7558   -1.4505   -0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2110    0.0378    0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0235   -1.1080   -0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7548   -1.0894    1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8980    1.5836    0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0705   -0.0244   -2.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2014    1.2133   -1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2792    1.7447    1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6121   -2.3311   -1.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2078    0.2806    0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8785   -1.7325   -0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6693    2.0092   -3.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7810   -0.7173    1.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4938   -1.2326    2.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6917   -2.0351    0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 26  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4 13  1  0  0  0  0
  4 18  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  2  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
$$$$

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2023-07-29, 1879👍, 0💬