Molecule FYI-1013357

A

Molecule Summary:

ID: FYI-1013357
Names:
InChIKey: CEQNGLJJACVOSV-UHFFFAOYSA-N
SMILES: COc3ccc(NC(=O)CCc2nc1ccccc1[nH]2)cc3C

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

Molecule ID: FYI-1013357 Edit

Molecule Structure InChIKey: CEQNGLJJACVOSV-UHFFFAOYSA-N

Molecule Structure SMILES String: COc3ccc(NC(=O)CCc2nc1ccccc1[nH]2)cc3C

Download SDF Download SVG Structure in 2D SDF:

FYI-1013357
FYIcenter.com

 23 25  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
   14.0152    5.6959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0152    7.0959    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
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 22 21  2  0  0  0  0
 22 17  1  0  0  0  0
 23 22  1  0  0  0  0
 23 15  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013357-3D
FYIcenter.com

 42 44  0  0  0  0  0  0  0  0999 V2000
    3.1340   -1.1284   -0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4857    0.0743    0.0443 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2520    1.2004    0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8455    2.0256    1.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4573    3.2573    1.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4926    3.7015    0.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1493    4.9416    0.8119 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491    5.9016    1.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9319    5.8545    2.5820 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    7.0926    1.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4359    7.1714    3.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2805    8.3862    3.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3237    8.7034    2.5309 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7888    9.8894    3.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8788   10.6738    2.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1476   11.8571    3.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3476   12.2499    4.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2545   11.4794    4.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0098   10.3070    4.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0530    9.3337    4.2370 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9032    2.8771   -0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2823    1.6315   -0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7470    0.8640   -1.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0876    3.8424    2.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8997    5.1478    0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1680    7.9846    1.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5230    7.0297    0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0597    6.2835    3.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6763    7.1606    3.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4957   10.3602    1.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9898   12.4751    3.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5788   13.1732    4.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6343   11.7846    5.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3123    9.3122    4.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7052    3.2105   -1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4162    1.4614   -2.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8961    0.5874   -2.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3029   -0.0282   -1.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  2  0  0  0  0
  4  5  2  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  2  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
$$$$

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2024-12-18, 880👍, 0💬