Molecule FYI-1008454

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A

Molecule Summary:

ID: FYI-1008454
Names:
InChIKey: VZEAUAKJULSHNO-UHFFFAOYSA-N
SMILES: c2ccc(Cc1nnc[nH]1)cc2

Received at FYIcenter.com on: 2024-04-28

Molecule ID: FYI-1008454 Edit

Molecule Structure InChIKey: VZEAUAKJULSHNO-UHFFFAOYSA-N

Molecule Structure SMILES String: c2ccc(Cc1nnc[nH]1)cc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1008454
FYIcenter.com

 12 13  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    0.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    0.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   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
  6  2  1  0  0  0  0
  7  1  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
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008454-3D
FYIcenter.com

 21 22  0     0  0  0  0  0  0999 V2000
    2.1825    1.0345   -0.1108 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1832   -1.1435    0.0676 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2329    0.7921    0.6877 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3816   -0.1387   -1.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9152   -0.0572   -0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5991   -0.1204   -0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4864    1.1864   -0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5572   -1.2244   -0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6993    1.2629    0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7703   -1.1478    0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3412    0.0959    0.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1904   -0.5398    0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4110   -1.0573   -1.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4528    0.6796   -2.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9962    2.1034   -0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1223   -2.1996   -0.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9532    1.9908   -0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1438    2.2312    0.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2701   -2.0564    0.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2855    0.1553    1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9159   -1.0876    1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2  6  2  0  0  0  0
  2 12  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 11  2  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
$$$$

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2024-07-11, 1513👍, 0💬