Molecule FYI-1006681

A

Molecule Summary:

ID: FYI-1006681
Names:
InChIKey: ZBJZNRJIJCYESW-UHFFFAOYSA-N
SMILES: C=CC(C)(C)c2cc(O)c(O)c3c(=O)c1ccc(O)c(O)c1oc23

Received at FYIcenter.com on: 2024-01-11

Molecule ID: FYI-1006681 Edit

Molecule Structure InChIKey: ZBJZNRJIJCYESW-UHFFFAOYSA-N

Molecule Structure SMILES String: C=CC(C)(C)c2cc(O)c(O)c3c(=O)c1ccc(O)c(O)c1oc23

Download SDF Download SVG Structure in 2D SDF:

FYI-1006681
FYIcenter.com

 24 26  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  7  1  1  0  0  0  0
  8  6  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
 11  5  1  0  0  0  0
 12  9  1  0  0  0  0
 13  8  1  0  0  0  0
 14  2  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17  1  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 18  1  0  0  0  0
 22 21  2  0  0  0  0
 23 15  1  0  0  0  0
 24 14  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006681-3D
FYIcenter.com

 40 42  0     0  0  0  0  0  0999 V2000
    0.4200    0.7271    0.0917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1609   -3.3809   -0.1184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4505   -1.8824   -0.0412 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4628   -3.3589   -0.1186 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7118    2.1474    0.1621 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1674    0.8803    0.0966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9006    2.2578    0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9347    0.7660    0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7557    0.0187    0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8225   -1.3725   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3024    2.9593    0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2540    2.7046    1.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1715    0.1207    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1672    2.8581   -1.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0586   -2.0232   -0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4324   -2.1388   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6806   -1.3615   -0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2329   -1.2712   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6018    0.0290    0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7742    0.7864    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9223   -2.0015   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0682    3.6231   -1.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0165    0.1520    0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0900   -1.2393   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1963    4.0515    0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9117    2.6732    1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8646    2.7264   -0.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7976    2.2675    2.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    2.4121    1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2931    3.7946    1.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1118    0.6598    0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6066    2.6152   -2.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0005   -3.0836   -0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3376    3.9686   -2.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4467    3.9251   -0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0560   -1.7365   -0.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2823   -3.7898   -0.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1494   -1.2071   -0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5296    2.5301   -0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9916    1.7478    0.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 19  1  0  0  0  0
  2 15  1  0  0  0  0
  2 37  1  0  0  0  0
  3 18  1  0  0  0  0
  3 38  1  0  0  0  0
  4 16  2  0  0  0  0
  5 20  1  0  0  0  0
  5 39  1  0  0  0  0
  6 23  1  0  0  0  0
  6 40  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 18  1  0  0  0  0
 13 31  1  0  0  0  0
 14 22  2  0  0  0  0
 14 32  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 24  1  0  0  0  0
 24 36  1  0  0  0  0
M  END
$$$$

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2024-01-24, 259👍, 0💬