Molecule FYI-1007031

A

Molecule Summary:

ID: FYI-1007031
Names:
InChIKey: JZUTXVTYJDCMDU-MOPGFXCFSA-N
SMILES: COc5ccc1c(C(=O)O[C@@H]1[C@H]4c3cc2OCOc2cc3CCN4C)c5OC

Received at FYIcenter.com on: 2024-01-25

Molecule ID: FYI-1007031 Edit

Molecule Structure InChIKey: JZUTXVTYJDCMDU-MOPGFXCFSA-N

Molecule Structure SMILES String: COc5ccc1c(C(=O)O[C@@H]1[C@H]4c3cc2OCOc2cc3CCN4C)c5OC

Download SDF Download SVG Structure in 2D SDF:

FYI-1007031
FYIcenter.com

 28 32  0  0  1  0  0  0  0  0999 V2000
   10.7699    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5574    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3450    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3450    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5574    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7699    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1326    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9200    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9200    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1326    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8415    4.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7783    5.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5104    2.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0776    1.4143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083    1.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7715    2.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2156    7.5503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367    8.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2673    4.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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 11 10  1  0  0  0  0
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 14 13  1  1  0  0  0
 14  9  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  6  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 21 15  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 27 23  1  0  0  0  0
 28 27  2  0  0  0  0
 28 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007031-3D
FYIcenter.com

 49 53  0     1  0  0  0  0  0999 V2000
   -0.1350    1.2799    0.4276 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4261    2.4382   -0.6637 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0262    0.8979    0.2695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3332    1.9386   -0.2180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6093    3.0030   -0.0153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7342   -0.4602   -0.0673 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4655   -2.3016   -0.3922 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.7036   -0.8419   -0.4232 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1900   -0.1586    0.6245 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1554   -0.4302   -0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1882   -2.9510    0.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0990   -1.3321    0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7037   -2.7488    0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6330   -0.4451    0.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5576    0.8703   -0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7443   -2.9316   -1.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8740    1.2273   -0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3660    1.8297    0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7859    0.3498    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2117   -0.6472   -1.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3048   -0.6329   -1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8653    0.1610   -2.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
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  2 19  1  0  0  0  0
  2 26  1  0  0  0  0
  3 21  1  0  0  0  0
  3 26  1  0  0  0  0
  4 23  1  0  0  0  0
  4 27  1  0  0  0  0
  5 20  2  0  0  0  0
  6 25  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
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  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  9 14  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
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 12 18  2  0  0  0  0
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 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 20  1  0  0  0  0
 17 23  1  0  0  0  0
 18 21  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
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 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
$$$$

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2024-02-11, 268👍, 0💬