Molecule Editor

Molecule ID: FYI-1002531 Edit

Molecule Structure InChIKey: DFWSSMFRBCBOSY-ZYMOGRSISA-N

Molecule Structure SMILES String: COc4cc(c3nc(C2=CNC(C(=O)N[C@H](CO)c1cccc(Cl)c1)C2)n[nH]3)ccn4

Download SDF Download SVG Structure in 2D SDF:

FYI-1002531
FYIcenter.com

 31 34  0  0  1  0  0  0  0  0999 V2000
    8.4871   12.4414    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   13.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   13.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   14.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   15.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   14.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2125   12.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   11.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798   10.2185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    8.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    8.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5680    6.4229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4353    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4353    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6478    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6478    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8602    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8602    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4353    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451   10.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   10.3414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  8  9  1  1  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  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 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20 16  1  0  0  0  0
 21 19  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 23  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 28 21  1  0  0  0  0
 29 15  1  0  0  0  0
 29 12  1  0  0  0  0
 30  8  1  0  0  0  0
 31 30  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002531-3D
FYIcenter.com

 52 55  0  0  1  0  0  0  0  0999 V2000
   -3.0300   -5.8697    2.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4608   -6.8917    2.1140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0486   -6.4299    0.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4456   -7.3595    0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0255   -6.9529   -1.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3452   -7.8700   -2.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3668   -7.8847   -3.4754 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4620   -8.9365   -3.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059   -9.2644   -5.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1777   -8.7911   -6.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8312   -9.2906   -7.4465 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1476   -9.8024   -6.9668 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7802  -10.9004   -7.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960  -11.0964   -7.8087 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9169  -11.6682   -8.5612 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3425  -12.8649   -9.2781 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0626  -12.7814  -10.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6873  -12.5190  -11.0895 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7141  -14.0921   -8.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5154  -15.0566   -8.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9418  -16.2028   -7.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5606  -16.3931   -7.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2438  -15.4330   -8.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9472  -15.6638   -8.2168 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3231  -14.2870   -8.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8053  -10.2478   -5.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0311   -9.5383   -2.7701 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086   -8.8581   -1.7415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2564   -5.6285   -1.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4101  -11.2724   -5.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7950   -9.0914   -0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0344   -3.7288   -0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  3 31  2  0  0  0  0
  4  5  2  0  0  0  0
  4 35  1  0  0  0  0
  5  6  1  0  0  0  0
  5 29  1  0  0  0  0
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  6 28  1  0  0  0  0
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  8 27  2  0  0  0  0
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 19 25  2  0  0  0  0
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 29 30  2  0  0  0  0
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 30 52  1  0  0  0  0
M  END
$$$$