Molecule Editor

Molecule ID: FYI-1013727 Edit

Molecule Structure InChIKey: LHJCOWZYTVBCNA-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(O)C4=CC(c1ccccc1F)n3ncc(C2CCCC2)c3N4

Download SDF Download SVG Structure in 2D SDF:

FYI-1013727
FYIcenter.com

 24 27  0  0  0  0  0  0  0  0999 V2000
    8.4871    6.5792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    7.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    8.6792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    6.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.1792    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    5.1792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5969    4.2424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1662    2.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5587    3.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4954    2.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2044    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4168    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4572    0.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8877    2.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.1792    0.0000 N   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  2  1  0  0  0  0
  5  4  2  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  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14  6  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 22 18  1  0  0  0  0
 23 17  2  0  0  0  0
 23 14  1  0  0  0  0
 24 23  1  0  0  0  0
 24  4  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013727-3D
FYIcenter.com

 42 45  0  0  1  0  0  0  0  0999 V2000
    1.0610   -0.0632   -0.1742 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2489    0.2057   -0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0784   -0.1234   -1.2151 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9905    0.9372    0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982    0.8950    2.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2419    1.5506    3.2804 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4919    0.5818    4.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9617    0.8358    5.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1746   -0.0643    6.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9169   -1.2244    6.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4589   -1.4825    5.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2441   -0.5831    4.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7672   -0.8634    3.0299 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4961    2.1874    2.8363 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2712    2.9227    3.6624 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2384    3.3663    2.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    2.9848    1.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9449    3.3422    0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2597    4.1856   -0.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0939    3.9799   -1.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9589    2.7456   -1.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4694    2.1414   -0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9076    2.2296    1.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1758    1.5967    0.5740 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -0.0805   -0.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6221    2.3859    3.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3878    1.7407    5.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0806   -1.9232    7.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0392   -2.3804    5.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0340    3.9653    3.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8090    3.9066    0.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2052    5.2430   -0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2327    3.8546   -0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7256    4.8521   -2.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4455    3.8441   -2.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0112    3.0457   -1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8967    2.0307   -2.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2677    1.6145    0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6795    1.4110   -0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2861    1.8602   -0.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3 25  1  0  0  0  0
  4  5  2  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
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  7  8  1  0  0  0  0
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  8  9  2  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  2  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  2  0  0  0  0
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 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
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 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
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 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
$$$$