Molecule FYI-1010804

A

Molecule Summary:

ID: FYI-1010804
Names:
InChIKey: LNMXRONIHUOFQM-HVRKRCABSA-N
SMILES: COc3cc(O)c2C(=O)[C@H]1C[C@@H](O)[C@@](C)(O)C[C@@H]1[C@@H](O)c2c3O

Received at FYIcenter.com on: 2024-07-15

Molecule ID: FYI-1010804 Edit

Molecule Structure InChIKey: LNMXRONIHUOFQM-HVRKRCABSA-N

Molecule Structure SMILES String: COc3cc(O)c2C(=O)[C@H]1C[C@@H](O)[C@@](C)(O)C[C@@H]1[C@@H](O)c2c3O

Download SDF Download SVG Structure in 2D SDF:

FYI-1010804
FYIcenter.com

 23 25  0  0  1  0  0  0  0  0999 V2000
   11.0995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   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
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    1.4000    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
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    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
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    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
    3.6373    1.4000    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
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995    4.7124    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  1  0  0  0
  5  4  1  0  0  0  0
  5  6  1  6  0  0  0
  7  6  1  0  0  0  0
  7  2  1  0  0  0  0
  7  8  1  6  0  0  0
  9  5  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 13  4  1  0  0  0  0
 13 14  1  6  0  0  0
 15 12  1  0  0  0  0
 16 15  2  0  0  0  0
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 19 18  1  0  0  0  0
 20 16  1  0  0  0  0
 21 20  1  0  0  0  0
 22 15  1  0  0  0  0
  2 23  1  6  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1010804-3D
FYIcenter.com

 43 45  0     1  0  0  0  0  0999 V2000
    3.8532    0.7745   -1.6172 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0924   -1.2159   -0.0233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2105    2.5466   -0.2438 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3184   -2.8050   -0.1055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7239    2.3317    0.5419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2224   -3.1007   -0.2381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9227    0.7565    0.1680 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2502    0.6565   -0.0598 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3900   -0.7519    0.5345 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4927    1.5189    0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8073    0.8502   -0.1900 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6998   -1.4166    0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9155   -0.5532    0.4321 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0392    1.3174    0.4650 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1951   -1.6074    0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2531    0.4356    0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1377   -0.9535    0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9986    1.7215    0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5415    0.9973    0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2791   -1.7488   -0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6773    0.2041    0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5454   -1.1671   -0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4606    1.2094   -1.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1754    0.5746   -1.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3840   -0.6952    1.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5282    1.7227    1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3874    2.4863   -0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8086   -2.3955    0.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6813   -1.6340   -0.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9976   -0.4619    1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0572    1.5534    1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9151    2.7272   -0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0694    1.8180    1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9415    1.3069   -0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7361    1.6723   -1.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1305   -2.0828    0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4370    2.3361   -1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4304   -1.7854   -0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6775    2.5177    0.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3063   -3.4140   -0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8100    1.9632   -1.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5957    0.3678   -1.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4367    1.6619   -0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 35  1  0  0  0  0
  2 13  1  0  0  0  0
  2 36  1  0  0  0  0
  3 14  1  0  0  0  0
  3 37  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 20  1  0  0  0  0
  6 40  1  0  0  0  0
  7 21  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 22 38  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
$$$$

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2024-07-25, 1198👍, 0💬