Molecule FYI-1001727

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A

Molecule Summary:

ID: FYI-1001727
SMILES: CCCCC1(Cc2cc(OCCCC3CC(=O)C(=C3)O)c(Cl)c(Cl)c2C1=O)C4CCCC4

Received at FYIcenter.com on: 2022-11-17

Molecule ID: FYI-1001727 Edit

Molecule Structure SMILES String: CCCCC1(Cc2cc(OCCCC3CC(=O)C(=C3)O)c(Cl)c(Cl)c2C1=O)C4CCCC4

Download SDF Download SVG Structure in 2D SDF:

FYI-1001727
FYIcenter.com

 32 35  0  0  0  0  0  0  0  0999 V2000
   12.6013   12.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3033   10.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6013    9.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3033    8.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6013    7.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2050    7.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9132    5.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6973    5.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6973    3.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4815    2.9707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    3.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0499    2.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8340    3.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6182    2.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    3.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3962    2.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4714    1.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9132    2.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9132    1.5668    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.1289    3.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3448    2.9707    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.1289    5.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1723    6.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4579    5.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0033    7.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8117    6.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1240    6.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1974    7.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8868    8.3161    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
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  9  8  1  0  0  0  0
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 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  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
 21  9  2  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  2  0  0  0  0
 25  7  1  0  0  0  0
 26 25  1  0  0  0  0
 26  5  1  0  0  0  0
 27 26  2  0  0  0  0
 28  5  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 32 28  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001727-3D
FYIcenter.com

 64 67  0  0  1  0  0  0  0  0999 V2000
    1.8376    1.6873    1.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8973    0.7735    0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3861    1.3517   -0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4712    0.4855   -1.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0931    0.9892   -2.6597 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0363    1.1576   -3.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5485    2.5701   -3.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3691    3.1284   -4.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0935    4.4896   -3.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8725    4.8602   -4.3721 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6801    6.2138   -4.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1157    5.1880   -5.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6837    6.9151   -2.6657 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2228    4.6861   -2.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1 35  1  0  0  0  0
  2  3  1  0  0  0  0
  2 36  1  0  0  0  0
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  3  4  1  0  0  0  0
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 32 64  1  0  0  0  0
M  END
$$$$

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2022-12-02, 2107👍, 0💬