Molecule FYI-1004553

A

Molecule Summary:

ID: FYI-1004553
Names:
InChIKey: UIVOFWCRVPOVGG-VQHVLOKHSA-N
SMILES: CCOc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O

Received at FYIcenter.com on: 2023-09-13

Molecule ID: FYI-1004553 Edit

Molecule Structure InChIKey: UIVOFWCRVPOVGG-VQHVLOKHSA-N

Molecule Structure SMILES String: CCOc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O

Download SDF Download SVG Structure in 2D SDF:

FYI-1004553
FYIcenter.com

 23 23  0  0  0  0  0  0  0  0999 V2000
   15.7616    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20  6  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22  4  1  0  0  0  0
 23 22  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004553-3D
FYIcenter.com

 52 52  0  0  0  0  0  0  0  0999 V2000
    7.3941    1.7983    2.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2133    2.7479    2.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1546    3.2501    1.2172 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9022    3.5610    0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8298    3.9547    1.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5444    4.1531    1.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3744    4.5092    1.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1221    3.4873    2.8940 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5088    3.7953    4.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1965    4.9363    4.4179 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2525    2.5945    4.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2262    2.4268    5.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0852    2.1831    4.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5543    2.0016    4.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4097    1.7660    3.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1565    0.6688    3.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4493    3.7120   -1.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7061    3.4765   -0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7551    3.1441   -1.4502 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 22  2  0  0  0  0
  5  6  2  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
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 13 14  1  0  0  0  0
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 13 38  1  0  0  0  0
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 14 40  1  0  0  0  0
 15 16  2  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
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 19 48  1  0  0  0  0
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 20 21  2  0  0  0  0
 20 50  1  0  0  0  0
 21 22  1  0  0  0  0
 21 51  1  0  0  0  0
 22 23  1  0  0  0  0
 23 52  1  0  0  0  0
M  END
$$$$

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2023-09-23, 3038👍, 0💬