Molecule FYI-1000226

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Molecule Summary:

ID: FYI-1000226
SMILES: CC1=CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C

Received at FYIcenter.com on: 2021-01-22

Molecule ID: FYI-1000226 Edit

Molecule Structure SMILES String: CC1=CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C

Download SDF Download SVG Structure in 2D SDF:

FYI-1000226
FYIcenter.com

 20 23  0  0  0  0  0  0  0  0999 V2000
    8.8861    2.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6738    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274    3.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2485    4.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1159    3.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2622    1.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5412    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9738    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3738    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8063    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1378    1.7641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1295    1.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8506    1.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7042    3.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8368    3.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6906    5.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4115    5.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2789    5.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    3.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  9  1  0  0  0  0
 10  2  1  0  0  0  0
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 12  6  1  0  0  0  0
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 15  5  1  0  0  0  0
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 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 19 14  1  0  0  0  0
 20 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1000226-3D
FYIcenter.com

 52 55  0  0  1  0  0  0  0  0999 V2000
    1.6380   -1.1579   -0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6635   -0.0720   -0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5584   -0.1680   -1.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5415    0.8606   -1.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2823    0.7395   -2.6368 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6106    2.0988   -0.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0968    1.7224    0.6063 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5987    1.2164    0.5614 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9993    1.0954    2.0835 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.4462    1.2244    2.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2151    1.7504    3.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4007    2.9735    4.0628 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.8221    2.4183    4.4333 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5732    2.1895    3.0431 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0884    2.3201    3.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4343    2.8188    1.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0913    1.9310    1.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0437    2.3135   -1.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7009    1.6664   -0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1 25  1  0  0  0  0
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  3 26  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  6 28  1  0  0  0  0
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 12 21  1  0  0  0  0
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 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
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 16 40  1  0  0  0  0
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 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2022-05-05, 2230👍, 0💬