Molecule FYI-1013257

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Molecule Summary:

ID: FYI-1013257
Names:
InChIKey: VSZDDNMBCBBGJH-LFYBBSHMSA-N
SMILES: OCC(CO)(CO)/N=C/c1ccccc1O

Received at FYIcenter.com on: 2024-11-29

Molecule ID: FYI-1013257 Edit

Molecule Structure InChIKey: VSZDDNMBCBBGJH-LFYBBSHMSA-N

Molecule Structure SMILES String: OCC(CO)(CO)/N=C/c1ccccc1O

Download SDF Download SVG Structure in 2D SDF:

FYI-1013257
FYIcenter.com

 16 16  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    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  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  3  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  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
 15 10  1  0  0  0  0
 16 15  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013257-3D
FYIcenter.com

 31 31  0  0  0  0  0  0  0  0999 V2000
    0.9901    0.0471    0.0764 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149   -0.0404    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9312   -1.0221    1.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3881   -0.6696    2.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9654   -0.6764    2.6664 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4668   -2.4529    0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9071   -3.4329    1.7143 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4264   -1.0537    1.1605 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0350    0.0565    1.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5049    0.1932    1.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2992   -0.8901    0.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6824   -0.7425    0.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2784    0.4813    1.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4922    1.5653    1.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1068    1.4207    1.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3352    2.4887    2.0405 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    0.6303   -0.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7955    0.9721    0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7465   -0.3588   -0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7185    0.3268    2.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727   -1.3696    3.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6230   -0.3585    1.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8870   -2.7372   -0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3768   -2.5239    0.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8042   -3.1536    1.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4800    0.9711    1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8425   -1.8450    0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3000   -1.5837    0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3585    0.5899    1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9745    2.5104    1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9144    3.2457    2.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
$$$$

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2024-12-18, 740👍, 0💬