Molecule FYI-1001723

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A

Molecule Summary:

ID: FYI-1001723
SMILES: CCCCC1(Cc2cc(OCCCC3CC(=CC3=O)O)c(Cl)c(Cl)c2C1=O)C4CCCC4

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

Molecule ID: FYI-1001723 Edit

Molecule Structure SMILES String: CCCCC1(Cc2cc(OCCCC3CC(=CC3=O)O)c(Cl)c(Cl)c2C1=O)C4CCCC4

Download SDF Download SVG Structure in 2D SDF:

FYI-1001723
FYIcenter.com

 32 35  0  0  0  0  0  0  0  0999 V2000
   12.6013   11.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3033   10.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6013    9.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3033    7.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6013    6.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2051    6.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9132    5.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6973    4.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6973    3.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4815    2.3357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    3.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0499    2.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8340    3.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6182    2.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    2.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3962    1.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0981    0.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4714    0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5147    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9132    2.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9132    0.9317    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.1290    3.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3448    2.3357    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.1290    4.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1723    5.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4579    4.9616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0033    6.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8117    5.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1240    5.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1975    7.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8868    7.6811    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  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 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 17  1  0  0  0  0
 18 14  1  0  0  0  0
 19 18  2  0  0  0  0
 20 16  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-1001723-3D
FYIcenter.com

 64 67  0  0  1  0  0  0  0  0999 V2000
    1.0168    0.6250   -0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016    0.3226   -0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9613    0.7201    0.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4360    0.3938    1.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9264    0.7637    2.6895 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4564    0.4722    2.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1030    1.7718    2.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4362    1.9923    2.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8781    3.2925    1.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2233    3.3134    1.4811 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9497    4.5123    1.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4170    4.1775    2.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2106    5.4651    2.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6827    5.2383    2.6104 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.5019    4.5677    1.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5584    5.5675    1.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5327    6.7036    1.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3934    6.5662    2.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0725    7.4453    3.5614 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4694    5.3078    0.1782 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9433    4.3603    1.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3760    5.9440    1.1534 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5956    4.1317    2.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4240    5.4078    2.0818 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2135    2.8384    2.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9028    2.2955    2.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9392    2.9744    3.1015 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0326    0.1314    3.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5553    0.1513    5.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685   -0.8386    5.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0229   -1.7276    4.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6903   -1.3509    3.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0696    0.8754   -1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6755   -0.7459   -0.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3208    0.2076    1.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7898    1.7936    1.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0426    0.9220    0.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6106   -0.6759    1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7660   -0.3483    2.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1456    1.1672    2.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9116    5.1472    0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8237    3.6139    1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4862    3.5128    2.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7403    6.0221    3.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1335    6.1129    1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7800    4.6765    3.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9554    3.6403    1.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1710    7.5639    1.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0778    0.6810    3.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  2  3  1  0  0  0  0
  2 36  1  0  0  0  0
  2 37  1  0  0  0  0
  3  4  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  4  5  1  0  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  2  0  0  0  0
  8  9  2  0  0  0  0
  8 44  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
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 15 16  1  0  0  0  0
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 15 53  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
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 17 54  1  0  0  0  0
 18 19  2  0  0  0  0
 20 55  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 28 29  1  0  0  0  0
 28 32  1  0  0  0  0
 28 56  1  0  0  0  0
 29 30  1  0  0  0  0
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 29 58  1  0  0  0  0
 30 31  1  0  0  0  0
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 31 32  1  0  0  0  0
 31 61  1  0  0  0  0
 31 62  1  0  0  0  0
 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2022-12-02, 2038👍, 0💬