Molecule FYI-1004294

A

Molecule Summary:

ID: FYI-1004294
Names:
InChIKey: UICBRGZESWRCIL-UHFFFAOYSA-N
SMILES: Nc3nc(N)c2nc(CNc1ccc(CO)cc1)cnc2n3.Br

Received at FYIcenter.com on: 2023-08-28

Molecule ID: FYI-1004294 Edit

Molecule Structure InChIKey: UICBRGZESWRCIL-UHFFFAOYSA-N

Molecule Structure SMILES String: Nc3nc(N)c2nc(CNc1ccc(CO)cc1)cnc2n3.Br

Download SDF Download SVG Structure in 2D SDF:

FYI-1004294
FYIcenter.com

 23 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   13.3368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   12.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.9120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    9.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   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
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    8.4871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    9.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   10.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000   10.9120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   12.1244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    6.6684    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  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  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 17 16  2  0  0  0  0
 17 10  1  0  0  0  0
 18  7  1  0  0  0  0
 19 18  2  0  0  0  0
 19  4  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  2  0  0  0  0
 22  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004294-3D
FYIcenter.com

 39 40  0  0  0  0  0  0  0  0999 V2000
    1.3844    1.9363   -1.4661 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818    1.7518   -1.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5457    1.8299   -2.5071 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8984    1.6874   -2.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6552    1.7879   -3.6504 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5155    1.4630   -1.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8648    1.3480   -1.0974 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4474    1.1614    0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9413    1.1495    0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4977   -0.1656   -0.0193 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9045   -0.4054    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8241    0.6340    0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1950    0.3786    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6784   -0.9171    0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1569   -1.1898    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4685   -2.1334    1.0930 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7698   -1.9577   -0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3947   -1.7035   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6392    1.0664    1.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2883    1.1701    1.1376 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7091    1.3741   -0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3649    1.5201   -0.1769 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970    0.1656    2.1143 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.9392    2.1381   -2.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8032    1.8991   -0.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1817    1.9617   -4.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6806    1.6881   -3.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2384    1.4824    1.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3494    1.8787   -0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8622   -0.9546   -0.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4957    1.6489    0.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8786    1.1963    0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7494   -0.2599    0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4623   -1.5916   -0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4316   -1.6540    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1279   -2.9652   -0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7103   -2.5201   -0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0783    0.9247    2.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5167    0.6436    1.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2 22  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  2  0  0  0  0
 12 13  2  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-07, 2220👍, 0💬