Molecule FYI-1002022

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A

Molecule Summary:

ID: FYI-1002022
Names:
InChIKey: TUZNCNKIMLFQLX-UHFFFAOYSA-N
SMILES: COC(=O)c1coc(=O)c2cc(OC)c(OC)cc12

Received at FYIcenter.com on: 2023-01-18

Molecule ID: FYI-1002022 Edit

Molecule Structure InChIKey: TUZNCNKIMLFQLX-UHFFFAOYSA-N

Molecule Structure SMILES String: COC(=O)c1coc(=O)c2cc(OC)c(OC)cc12

Download SDF Download SVG Structure in 2D SDF:

FYI-1002022
FYIcenter.com

 19 20  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1000    0.0000 O   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
    7.2747    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   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
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.6000    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
    4.8498    1.4000    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
    2.4249    0.0000    0.0000 O   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  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  2  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 15 14  2  0  0  0  0
 15  1  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002022-3D
FYIcenter.com

 31 32  0     0  0  0  0  0  0999 V2000
    1.4901    2.6313    0.2722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1719   -2.5718   -0.3082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7730   -0.3049   -0.3407 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6808   -0.6534   -0.8099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5730    3.5520    0.1323 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8393   -1.7139    1.0680 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3694    0.0514    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4517    1.1896    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2321   -1.2099   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8132    0.2319    0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8418    1.0655   -0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6179   -1.3317   -0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4214   -0.1961   -0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1318    2.5505    0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2811    1.4783    0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8200   -0.8320    0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5495   -3.2233    0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5233    0.9083   -0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7299   -1.6219   -0.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3731   -2.1137   -0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4254    1.9792   -0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3204    1.7584    0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9803   -4.1957    0.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3022   -2.6362    1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6744   -3.3840    1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5777    0.6332   -0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2699    1.5345   -1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4321    1.4464    0.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3468   -1.3682   -1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3098   -2.6214   -1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3555   -1.5947   -0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3 13  1  0  0  0  0
  3 18  1  0  0  0  0
  4 16  1  0  0  0  0
  4 19  1  0  0  0  0
  5 14  2  0  0  0  0
  6 16  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 15 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
$$$$

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2023-01-18, 967👍, 0💬