Molecule Editor

Molecule ID: FYI-1013966 Edit

Molecule Structure InChIKey: HTQKDCWJEJEBDP-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(NCC2C=CC=C(n1ccnc1)C2)C4=CC3C=CC=CC3N4

Download SDF Download SVG Structure in 2D SDF:

FYI-1013966
FYIcenter.com

 24 27  0  0  0  0  0  0  0  0999 V2000
    7.2747    5.6543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    6.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    5.6543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0799    1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1949    8.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7623    9.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4623   11.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7623   12.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3623   12.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6623   11.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3623    9.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9297    8.5773    0.0000 N   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  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 10  5  1  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
 15 11  1  0  0  0  0
 16  2  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
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 23 18  1  0  0  0  0
 24 23  1  0  0  0  0
 24 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013966-3D
FYIcenter.com

 44 47  0  0  1  0  0  0  0  0999 V2000
    3.9360    0.1945    2.7942 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9242   -0.1482    1.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3411    0.5772    0.6054 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7102    1.9041    0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7172    3.0860    0.9533 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6342    3.1267   -0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4765    3.9958   -1.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4497    5.0039   -1.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    5.3269   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0396    6.5329    0.0334 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4065    7.0556    1.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9099    8.2881    0.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1652    8.5524   -0.5153 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8352    7.5026   -0.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9811    4.4570    1.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7396   -1.3170    1.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5232   -2.0535    1.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8770   -1.9043    1.2914 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.1586   -2.5660    1.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1492   -2.4162    0.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8929   -1.8007   -0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6380   -1.6500   -1.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4997   -2.0880   -0.1865 C   0  0  3  0  0  0  0  0  0  0  0  0
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    2.0969    2.0631   -0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3390    5.5722   -2.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    6.5321    2.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833    9.0021    1.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3583   -2.9165    2.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1751   -2.6874    0.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7486   -1.5045   -1.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4437   -1.2722   -2.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4708   -0.2993   -0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  4  5  1  0  0  0  0
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  5  6  1  0  0  0  0
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  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  2  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
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 10 11  1  0  0  0  0
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 24 44  1  0  0  0  0
M  END
$$$$