Molecule FYI-1008711

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A

Molecule Summary:

ID: FYI-1008711
Names:
InChIKey: IVHQXTZXVMOYPC-UHFFFAOYSA-N
SMILES: O=c1[nH]cnc2nccc(Br)c12

Received at FYIcenter.com on: 2024-04-28

Molecule ID: FYI-1008711 Edit

Molecule Structure InChIKey: IVHQXTZXVMOYPC-UHFFFAOYSA-N

Molecule Structure SMILES String: O=c1[nH]cnc2nccc(Br)c12

Download SDF Download SVG Structure in 2D SDF:

FYI-1008711
FYIcenter.com

 12 13  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.8000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 N   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   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  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
  9  3  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
 12  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008711-3D
FYIcenter.com

 16 17  0     0  0  0  0  0  0999 V2000
    1.9710    2.4670   -0.0001 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9443    2.4059    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3207    0.5912   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5358   -1.6412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7573   -2.0730    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0528    0.2297   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.1380    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    1.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3774    0.6593   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931   -0.2881   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934   -0.7745   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0348   -1.6266    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1416    1.1895   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4436   -0.0151   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5504   -1.0807   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7928   -2.4032    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  8  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  2  0  0  0  0
  5  7  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-04-29, 177👍, 0💬