Molecule FYI-1001721

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A

Molecule Summary:

ID: FYI-1001721
SMILES: CCCCC1(Cc2cc(OCCCc3onc(O)c3)c(Cl)c(Cl)c2C1=O)C4CCCC4

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

Molecule ID: FYI-1001721 Edit

Molecule Structure SMILES String: CCCCC1(Cc2cc(OCCCc3onc(O)c3)c(Cl)c(Cl)c2C1=O)C4CCCC4

Download SDF Download SVG Structure in 2D SDF:

FYI-1001721
FYIcenter.com

 31 34  0  0  0  0  0  0  0  0999 V2000
   11.2061   12.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9080   10.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2061    9.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9080    8.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2061    7.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8097    7.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5178    5.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3018    5.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3018    3.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0859    2.9709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8700    3.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541    2.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4381    3.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2222    2.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9395    3.5420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7021    1.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1309    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5178    2.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5178    1.5669    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.7337    3.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9497    2.9709    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.7337    5.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7771    6.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0629    5.5970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6081    7.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4167    6.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7290    6.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8025    7.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4917    8.3168    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
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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 17  1  0  0  0  0
 19 17  1  0  0  0  0
 19 14  2  0  0  0  0
 20  9  2  0  0  0  0
 21 20  1  0  0  0  0
 22 20  1  0  0  0  0
 23 22  1  0  0  0  0
 24 22  2  0  0  0  0
 24  7  1  0  0  0  0
 25 24  1  0  0  0  0
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 26 25  2  0  0  0  0
 27  5  1  0  0  0  0
 28 27  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
 31 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001721-3D
FYIcenter.com

 60 63  0  0  1  0  0  0  0  0999 V2000
    4.7752    2.8985    0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3964    1.4367    0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9802    0.5831    1.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5559   -0.8888    1.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0719   -1.8165    2.2648 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6379   -3.2867    1.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7730   -3.8502    1.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7857   -5.0414    0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9518   -5.4389   -0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7710   -6.6432   -0.8641 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9139   -7.4658   -1.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5091   -8.9394   -1.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7532   -9.7879   -1.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4670  -11.2383   -1.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5273  -11.9141   -0.2813 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3037  -13.2694   -0.5152 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1181  -13.3445   -1.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9020  -14.5582   -2.3330 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1957  -12.1201   -2.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0903   -4.5900   -0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4906   -4.9125   -1.1945 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0805   -3.4016    0.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4480   -2.3396    0.6100 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9188   -3.0707    1.2449 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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  2  3  1  0  0  0  0
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  3  4  1  0  0  0  0
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  5 27  1  0  0  0  0
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 15 16  1  0  0  0  0
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 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
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 25 26  2  0  0  0  0
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 31 60  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2022-12-02, 2400👍, 0💬