Molecule FYI-1006331

A

Molecule Summary:

ID: FYI-1006331
Names:
InChIKey: VUEXTKJMKWFDJC-UHFFFAOYSA-N
SMILES: O=N(=O)CC3=CNc2nc(c1ccco1)nn2C3c4ccc(O)cc4O

Received at FYIcenter.com on: 2023-12-09

Molecule ID: FYI-1006331 Edit

Molecule Structure InChIKey: VUEXTKJMKWFDJC-UHFFFAOYSA-N

Molecule Structure SMILES String: O=N(=O)CC3=CNc2nc(c1ccco1)nn2C3c4ccc(O)cc4O

Download SDF Download SVG Structure in 2D SDF:

FYI-1006331
FYIcenter.com

 26 29  0  0  0  0  0  0  0  0999 V2000
    8.1143    0.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9048    2.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1143    2.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6952    0.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6952    2.1593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3668    2.5909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5459    1.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3668    0.3311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1493    1.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3283    2.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3283    0.3311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3238    2.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5333    2.1593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7429    2.8577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5334    0.7627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8652    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9049    4.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1174    4.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1175    6.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9051    7.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6926    6.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6925    4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9052    8.4577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3298    4.2575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
  9 10  2  0  0  0  0
  2  5  1  0  0  0  0
  1  3  2  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
  4 18  1  0  0  0  0
 18  1  1  0  0  0  0
  2 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 19 20  2  0  0  0  0
 22 25  1  0  0  0  0
 20 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006331-3D
FYIcenter.com

 39 42  0  0  1  0  0  0  0  0999 V2000
    2.9130    1.8937    3.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8304    0.7796    2.5942 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5869   -0.2822    3.1823 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0281    0.7206    1.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4987    0.5779    0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2833    1.6488    0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6200    1.5428    0.2909 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2220    0.3558    0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4302    0.0651   -0.3143 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3997   -1.3096   -0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5531   -2.0932   -0.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5443   -3.4447   -1.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8285   -3.7654   -1.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5510   -2.5967   -1.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7863   -1.5762   -1.2627 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2374   -1.8816   -0.0672 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5076   -0.7986    0.2687 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1203   -0.8357    0.7709 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2786   -1.8309   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0900   -1.6970   -1.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2665   -2.5871   -2.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6271   -3.6121   -1.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7933   -4.4848   -2.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8126   -3.7774   -0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377   -2.8929    0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8223   -3.0388    1.9822 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6214    1.6562    0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4120   -0.0944    0.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9173    2.6723    0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1499    2.3968    0.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6963   -4.1064   -1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1829   -4.7273   -2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5643   -2.3338   -1.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2387   -1.1627    1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5914   -0.9020   -1.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1432   -2.4669   -3.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7295   -4.2330   -2.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3044   -4.5911    0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3851   -3.8549    2.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  2  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  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 17  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  2  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  2  0  0  0  0
 20 21  2  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 37  1  0  0  0  0
 24 25  1  0  0  0  0
 24 38  1  0  0  0  0
 25 26  1  0  0  0  0
 26 39  1  0  0  0  0
M  END
$$$$

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2023-12-17, 852👍, 0💬