Molecule FYI-1006899

A

Molecule Summary:

ID: FYI-1006899
Names:
InChIKey: LSHVYAFMTMFKBA-PZJWPPBQSA-N
SMILES: O=C(O[C@H]2Cc1c(O)cc(O)cc1O[C@@H]2c3ccc(O)c(O)c3)c4cc(O)c(O)c(O)c4

Received at FYIcenter.com on: 2024-01-22

Molecule ID: FYI-1006899 Edit

Molecule Structure InChIKey: LSHVYAFMTMFKBA-PZJWPPBQSA-N

Molecule Structure SMILES String: O=C(O[C@H]2Cc1c(O)cc(O)cc1O[C@@H]2c3ccc(O)c(O)c3)c4cc(O)c(O)c(O)c4

Download SDF Download SVG Structure in 2D SDF:

FYI-1006899
FYIcenter.com

 32 35  0  0  1  0  0  0  0  0999 V2000
    4.9079    8.6102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6242    7.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6242    6.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4422    5.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4422    4.2737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2681    6.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2681    7.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4578    8.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8921    5.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1603    6.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1603    7.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4361    8.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3580    9.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849   10.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849   12.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4205    4.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6886    3.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6886    2.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8471    1.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8471    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9350    3.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7767    4.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1640    4.2737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2110    1.4557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1603    3.4831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  2  0  0  0  0
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 17 18  1  0  0  0  0
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 13 19  1  0  0  0  0
 17 20  1  0  0  0  0
 11 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 23 29  2  0  0  0  0
 28 30  1  0  0  0  0
 27 31  1  0  0  0  0
 22 32  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006899-3D
FYIcenter.com

 50 53  0     1  0  0  0  0  0999 V2000
    2.8862    0.9279   -0.1793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5328   -0.4573    0.1012 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3129   -3.8957   -0.0928 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1572   -1.1042   -0.3522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9776    4.8445   -1.6884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -2.2752    1.5020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8918    5.7656    0.9329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1843    0.9364   -0.6394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3731   -3.8100   -0.0320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6254   -1.4279   -0.6852 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8601   -0.3627    0.3807 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.5327   -1.6695   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0202   -1.5078   -0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032   -0.2385   -0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8398    2.1283   -0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8448   -2.6405   -0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9927   -0.1043   -0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2140    2.8860   -1.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8851    2.5879    1.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2309   -2.5051   -0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8048   -1.2372   -0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1996   -1.4622    0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3255    4.5725    0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9587   -2.3413   -0.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
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  2 23  1  0  0  0  0
  3 17  1  0  0  0  0
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  4 22  1  0  0  0  0
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  5 24  1  0  0  0  0
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  9 49  1  0  0  0  0
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 11 13  1  0  0  0  0
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 19 24  1  0  0  0  0
 19 38  1  0  0  0  0
 20 25  2  0  0  0  0
 20 39  1  0  0  0  0
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 27 28  2  0  0  0  0
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 29 30  2  0  0  0  0
 29 45  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
$$$$

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2024-01-31, 341👍, 0💬