Molecule FYI-1008648

Home > Molecule

A

Molecule Summary:

ID: FYI-1008648
Names:
InChIKey: TYPBKUKWZSIFNA-UHFFFAOYSA-N
SMILES: Nc1ncc(Br)c2n[nH]cc12

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

Molecule ID: FYI-1008648 Edit

Molecule Structure InChIKey: TYPBKUKWZSIFNA-UHFFFAOYSA-N

Molecule Structure SMILES String: Nc1ncc(Br)c2n[nH]cc12

Download SDF Download SVG Structure in 2D SDF:

FYI-1008648
FYIcenter.com

 11 12  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.3158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5157    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7159    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1083    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.2157    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  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  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
 11  2  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008648-3D
FYIcenter.com

 16 17  0     0  0  0  0  0  0999 V2000
   -3.3045    0.5608    0.0029 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8798   -1.8073   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2103   -2.5928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013    1.9973   -0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7769    1.0150    0.0023 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7822   -0.3782   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6046   -0.4668   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3760    0.8840   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4308    0.6499   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2199   -1.7190    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7469    1.8572   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323   -2.0975    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7893   -2.2520   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2855    2.8015   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3712    0.1973    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1834    1.9407    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  2  0  0  0  0
  4  8  2  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-06-03, 212👍, 0💬