Molecule FYI-1013342

A

Molecule Summary:

ID: FYI-1013342
Names:
InChIKey: PFZPEUGNAKFCHN-UHFFFAOYSA-N
SMILES: Cc3cccc(NC(=O)CCc2nc1ccccc1[nH]2)c3

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

Molecule ID: FYI-1013342 Edit

Molecule Structure InChIKey: PFZPEUGNAKFCHN-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc3cccc(NC(=O)CCc2nc1ccccc1[nH]2)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1013342
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
   14.0152    2.8959    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
   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  1  0  0  0  0
  8  6  2  0  0  0  0
  9  8  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
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 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-1013342-3D
FYIcenter.com

 38 40  0     0  0  0  0  0  0999 V2000
    1.6128    1.9880   -0.0491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1623    0.4071   -1.0784 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1807    0.4838    1.1428 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3262   -0.2488    0.0201 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1202    1.3037    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4803    0.7363    0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0236    0.2213    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3843   -0.0906   -0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3714   -0.0324    0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3915    0.7823   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4669   -0.5721   -1.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4967   -0.4769    1.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7367   -0.1350    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5786   -1.0102   -0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5951   -0.9643    0.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5299   -1.2819    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9201   -1.1689    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3335    1.1248   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5171    0.0909   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7237    1.2377   -0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7686   -2.3950    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9780    1.9812    0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0044    1.9213   -0.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1455   -0.4479   -0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1289   -0.3881    0.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8278    0.5099   -2.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4515   -0.6069   -2.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5195   -0.4453    2.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9715   -1.2022    0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4456   -1.3935   -1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4737   -1.3119    1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0657   -2.2648    0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7879    2.0574   -0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5991    0.1924   -0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1898    2.2182   -0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9600   -2.6894    1.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2799   -3.2273   -0.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7290   -2.2272   -0.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 26  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  2  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
$$$$

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2024-12-18, 646👍, 0💬