Molecule FYI-1006680

A

Molecule Summary:

ID: FYI-1006680
Names:
InChIKey: OBZOCMORJAPERH-UHFFFAOYSA-N
SMILES: C=CC(C)(C)c2cc(O)c(O)c3c(=O)c1cccc(O)c1oc23

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

Molecule ID: FYI-1006680 Edit

Molecule Structure InChIKey: OBZOCMORJAPERH-UHFFFAOYSA-N

Molecule Structure SMILES String: C=CC(C)(C)c2cc(O)c(O)c3c(=O)c1cccc(O)c1oc23

Download SDF Download SVG Structure in 2D SDF:

FYI-1006680
FYIcenter.com

 23 25  0  0  0  0  0  0  0  0999 V2000
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.0000    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    4.9000    0.0000 C   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
    6.0622    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
    8.4871    4.9000    0.0000 O   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
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 O   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
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    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  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 11  5  1  0  0  0  0
 12 10  1  0  0  0  0
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 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 15  9  1  0  0  0  0
 16 12  1  0  0  0  0
 17  4  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 17  1  0  0  0  0
 21 17  1  0  0  0  0
 22  2  1  0  0  0  0
 23  1  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006680-3D
FYIcenter.com

 39 41  0     0  0  0  0  0  0999 V2000
    0.5469    0.8374   -0.0989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5198   -3.5512    0.1263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9737   -2.3394    0.0565 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0823   -3.2136    0.1156 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6644    2.5238   -0.1813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9415    2.0773   -0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7953    0.5924   -0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5348   -0.0075   -0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4335   -1.3965    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3593    2.5965   -1.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4175    2.6049   -0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9453   -0.1970   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2807    2.7637    1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5820   -2.1912    0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9047   -2.0061    0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8385   -1.5860    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0502   -1.0844    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8042    0.2865   -0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8769    1.1795   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3600   -1.5703    0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817    3.6556    1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1866    0.6990   -0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4273   -0.6732   -0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9916    2.2460   -1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4439    3.7018   -0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9437    0.2249   -0.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6839    2.4715    2.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5681   -2.6350    0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0832    4.0490    2.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1899    4.0154    0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0302    1.3834   -0.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4481   -1.0438    0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5983   -3.8513    0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7488   -1.7530    0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5227    2.9807   -0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2 14  1  0  0  0  0
  2 37  1  0  0  0  0
  3 16  1  0  0  0  0
  3 38  1  0  0  0  0
  4 15  2  0  0  0  0
  5 19  1  0  0  0  0
  5 39  1  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
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 16  1  0  0  0  0
 12 30  1  0  0  0  0
 13 21  2  0  0  0  0
 13 31  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
$$$$

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2024-01-24, 232👍, 0💬