Molecule FYI-1013356

A

Molecule Summary:

ID: FYI-1013356
Names:
InChIKey: CBQLUUHCJBYKRL-UHFFFAOYSA-N
SMILES: Nc3ccc(NC(=O)CCc2nc1ccccc1[nH]2)cc3

Received at FYIcenter.com on: 2024-12-10

Molecule ID: FYI-1013356 Edit

Molecule Structure InChIKey: CBQLUUHCJBYKRL-UHFFFAOYSA-N

Molecule Structure SMILES String: Nc3ccc(NC(=O)CCc2nc1ccccc1[nH]2)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1013356
FYIcenter.com

 21 23  0  0  0  0  0  0  0  0999 V2000
    7.9531    4.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    2.8959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8028    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8028    4.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0152    5.6959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    5.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    4.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7407    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    3.4653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1695    1.5036    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  2  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  7  1  0  0  0  0
 10  9  2  0  0  0  0
 10  4  1  0  0  0  0
 11  2  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  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  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20 15  1  0  0  0  0
 21 20  1  0  0  0  0
 21 13  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013356-3D
FYIcenter.com

 37 39  0  0  0  0  0  0  0  0999 V2000
    2.2257    1.1274   -1.9972 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8741    0.9524   -1.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3387    1.5631   -0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0342    1.5156   -0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9122    0.8972   -1.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3114    0.8428   -0.9847 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0091    1.3590    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5281    1.9077    1.0808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5105    1.2283   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1140    2.6282    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5997    2.5857    0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3801    2.0496   -0.8810 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6644    2.2829   -0.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8861    1.9383   -1.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0741    2.3005   -0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0458    2.9907    0.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8360    3.3433    1.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6660    2.9690    0.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3403    3.1462    1.0460 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3842    0.3286   -2.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047    0.3763   -2.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8139    1.2831   -1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6028    0.4161   -2.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9822    2.0874    0.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3784    1.9965    0.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8474    0.3912   -1.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8544    0.6241    0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8036    0.6986   -0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7836    3.2001   -0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7514    3.1763    0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8994    1.4056   -1.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0288    2.0405   -0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9833    3.2607    1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8152    3.8803    2.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9699    3.6194    1.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0297   -0.1426   -3.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3768   -0.0389   -3.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  2  0  0  0  0
  3  4  2  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  2  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
$$$$

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2024-12-18, 540👍, 0💬