Molecule FYI-1007498

A

Molecule Summary:

ID: FYI-1007498
Names:
InChIKey: AGLLAAJEFRMZPH-GSGRIQQBSA-N
SMILES: CCCOc3ccc(/C=C/C(=O)Oc2ccc(/N=N/c1ccc(CC)cc1)cc2)cc3OC

Received at FYIcenter.com on: 2024-02-26

Molecule ID: FYI-1007498 Edit

Molecule Structure InChIKey: AGLLAAJEFRMZPH-GSGRIQQBSA-N

Molecule Structure SMILES String: CCCOc3ccc(/C=C/C(=O)Oc2ccc(/N=N/c1ccc(CC)cc1)cc2)cc3OC

Download SDF Download SVG Structure in 2D SDF:

FYI-1007498
FYIcenter.com

 33 35  0  0  0  0  0  0  0  0999 V2000
   18.1865    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7615    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7615    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2745    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    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
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7615   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3989    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3989    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6113   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6113   11.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
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 17 16  2  0  0  0  0
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 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 25 20  1  0  0  0  0
 26 23  1  0  0  0  0
 27 26  1  0  0  0  0
 28  3  1  0  0  0  0
 29 28  1  0  0  0  0
 30  2  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007498-3D
FYIcenter.com

 61 63  0  0  0  0  0  0  0  0999 V2000
    4.7649   -2.1533   -0.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0723   -0.8318   -0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0904    0.2952   -0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4086    1.5133   -0.1733 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1673    2.6533   -0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5643    2.6477   -0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2908    3.8406   -0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6466    5.0740   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4602    6.2973   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1609    7.4575    0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1114    8.5920    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2039    8.5082   -0.1186 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5388    9.7049    1.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2213   10.9398    0.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9892   11.3618   -0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6442   12.5954   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5113   13.4474    1.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1962   14.6808    1.1921 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4706   15.1824    0.0799 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2837   16.3340    0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2540   16.5348    1.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0676   17.6755    1.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9315   18.6421    0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7843   19.8863    0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0811   19.7279   -0.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9855   18.4326   -0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1728   17.2921   -0.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7021   13.0180    2.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1567    4.0972    0.1284 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0278   -2.9571   -1.0144 H   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 36  1  0  0  0  0
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  2 37  1  0  0  0  0
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  3 40  1  0  0  0  0
  4  5  1  0  0  0  0
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  5 31  2  0  0  0  0
  6  7  2  0  0  0  0
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  7  8  1  0  0  0  0
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  8  9  1  0  0  0  0
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 33 61  1  0  0  0  0
M  END
$$$$

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2024-03-07, 1556👍, 0💬