Molecule FYI-1013334

A

Molecule Summary:

ID: FYI-1013334
Names:
InChIKey: UOXMNHSVWHHDRG-UHFFFAOYSA-N
SMILES: O=C(CCc2nc1ccccc1[nH]2)Nc3cccc(Br)c3

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

Molecule ID: FYI-1013334 Edit

Molecule Structure InChIKey: UOXMNHSVWHHDRG-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(CCc2nc1ccccc1[nH]2)Nc3cccc(Br)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1013334
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 Br  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
 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-1013334-3D
FYIcenter.com

 35 37  0     0  0  0  0  0  0999 V2000
   -3.1735   -3.5615    1.2644 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5239    3.1126   -0.7250 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8418    0.8570   -1.0683 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4918    0.8622    1.0572 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063    1.2643    0.6655 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5791    2.9986    0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9802    1.5810    0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2421    3.2535    0.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2942   -0.4136   -0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6943   -0.3850    0.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9100    2.5499    0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3848   -1.5509   -1.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2185   -1.5512    1.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9090   -2.7026   -1.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3190   -2.7048    0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0800    0.3246    0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362   -0.9325    0.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9839    0.6555   -0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0964   -1.8587    0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9440   -0.2708   -1.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0005   -1.5278   -0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5162    3.4180   -0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3652    3.5627    0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0270    4.3280    0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3049    2.9205    1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4698    1.1938   -1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0656   -1.5467   -2.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5396   -1.5632    2.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4912    0.9440    1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9983   -3.6129   -1.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7223   -3.6154    0.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -1.1878    1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0042    1.6074   -1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6487   -0.0142   -1.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7549   -2.2377   -0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 11  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 26  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  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 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  2  0  0  0  0
 18 33  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-12-18, 586👍, 0💬