Molecule FYI-1010891

A

Molecule Summary:

ID: FYI-1010891
Names:
InChIKey: IJPKWZQBHXLBPJ-QHCPKHFHSA-N
SMILES: CCCCCCCCCC(=O)C3=C2c1coc(C)cc1=CC(=O)[C@]2(C)OC3=O

Received at FYIcenter.com on: 2024-07-16

Molecule ID: FYI-1010891 Edit

Molecule Structure InChIKey: IJPKWZQBHXLBPJ-QHCPKHFHSA-N

Molecule Structure SMILES String: CCCCCCCCCC(=O)C3=C2c1coc(C)cc1=CC(=O)[C@]2(C)OC3=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1010891
FYIcenter.com

 28 30  0  0  1  0  0  0  0  0999 V2000
   16.6464    2.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4338    3.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2214    2.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0090    3.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7966    2.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5841    3.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3717    2.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1593    3.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9469    2.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7344    3.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7344    4.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5220    2.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2431    2.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8104    4.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7472    5.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3146    6.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9452    6.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0084    5.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4410    4.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043    3.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    2.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    1.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    0.6458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757    0.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4160    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4833    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5126    8.2246    0.0000 C   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  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
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 13 12  2  0  0  0  0
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 15 14  2  0  0  0  0
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 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
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 20 19  2  0  0  0  0
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 23 21  1  0  0  0  0
 23 13  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 25 12  1  0  0  0  0
 26 25  2  0  0  0  0
 23 27  1  6  0  0  0
 28 17  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1010891-3D
FYIcenter.com

 56 58  0     1  0  0  0  0  0999 V2000
   -3.5354    1.8384    0.2981 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5893   -2.5421    0.3629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1505   -0.2765   -0.5425 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5700    1.0100   -1.5437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3720    3.6927   -0.4016 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3028    1.5539   -0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2264   -0.9598    0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0231   -0.5246   -0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7408    2.4243    0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0778    3.3228   -0.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2662    2.4917    0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5517    3.2553   -0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1237   -2.0977   -0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853    1.6047    1.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036    1.8596   -0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6334    0.1144    1.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9984   -0.5610   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4230    2.7315    1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6414   -2.2290    0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8860   -3.8172   -1.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  1  0  0  0  0
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  2 23  1  0  0  0  0
  2 26  1  0  0  0  0
  3 10  2  0  0  0  0
  4 18  2  0  0  0  0
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  6  7  1  0  0  0  0
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  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
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  8 19  1  0  0  0  0
  9 16  1  0  0  0  0
  9 23  2  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
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 17 21  1  0  0  0  0
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 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 25  1  0  0  0  0
 22 45  1  0  0  0  0
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 24 26  2  0  0  0  0
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 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
M  END
$$$$

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2024-08-14, 1459👍, 0💬