Molecule FYI-1004464

A

Molecule Summary:

ID: FYI-1004464
Names:
InChIKey: NHTNDLJGXXZSSH-UHFFFAOYSA-N
SMILES: CC(C)(C)OC(=O)Nc3cccc(NC(=O)c1cc(Br)cc2[nH]ccc12)c3

Received at FYIcenter.com on: 2023-09-07

Molecule ID: FYI-1004464 Edit

Molecule Structure InChIKey: NHTNDLJGXXZSSH-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)(C)OC(=O)Nc3cccc(NC(=O)c1cc(Br)cc2[nH]ccc12)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004464
FYIcenter.com

 27 29  0  0  0  0  0  0  0  0999 V2000
   10.3994    9.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    7.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  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
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  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
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 25 17  1  0  0  0  0
 25 21  2  0  0  0  0
 26 13  2  0  0  0  0
 26  9  1  0  0  0  0
 19 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004464-3D
FYIcenter.com

 47 49  0  0  0  0  0  0  0  0999 V2000
    3.2860   -1.2735   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6389    0.1083    0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7218    0.9992   -1.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1460   -0.1370    0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1996    0.7640    1.3098 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5382    1.0658    1.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2377    0.7808    0.3019 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9999    1.6817    2.4170 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465    2.1559    2.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745    2.3241    1.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5066    2.6897    1.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0329    2.9170    2.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2302    2.8204    3.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7691    3.1203    5.2771 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0033    3.7325    5.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7912    4.1594    4.6806 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3473    3.9961    6.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0150    5.1891    7.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2758    5.4960    8.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3443    7.0025    9.0264 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.7766    4.7053    9.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1817    3.4943    9.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5717    2.5117   10.0156 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6719    1.3296    9.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8228    1.6641    8.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0807    3.0659    7.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8784    2.4271    3.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150   -1.8001   -0.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1957   -1.8935    0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3540   -1.2167   -0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2649    0.5088   -1.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7448    1.2556   -1.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2022    1.9538   -0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6686   -0.6562   -0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6132    0.8046    0.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0046   -0.7457    1.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3735    1.6739    3.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8140    2.2282    0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1311    2.8007    0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0891    3.1320    2.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1556    2.9720    6.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3536    5.8570    6.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9280    4.9668   10.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1803    2.6315   10.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5651    0.3773    9.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8573    0.9663    7.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2479    2.3221    4.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  2  0  0  0  0
 10 11  2  0  0  0  0
 10 38  1  0  0  0  0
 11 12  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  2  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  2  0  0  0  0
 18 19  2  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  2  0  0  0  0
 24 45  1  0  0  0  0
 25 26  1  0  0  0  0
 25 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-10, 1573👍, 0💬