Molecule FYI-1005785

Home > Molecule

A

Molecule Summary:

ID: FYI-1005785
Names:
InChIKey: MZSDKOBKEFEBJF-UHFFFAOYSA-N
SMILES: CC(=O)c1c(O)ccc(Br)c1O

Received at FYIcenter.com on: 2023-11-14

Molecule ID: FYI-1005785 Edit

Molecule Structure InChIKey: MZSDKOBKEFEBJF-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(=O)c1c(O)ccc(Br)c1O

Download SDF Download SVG Structure in 2D SDF:

FYI-1005785
FYIcenter.com

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  2  7  1  0  0  0  0
  1  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005785-3D
FYIcenter.com

 19 19  0     0  0  0  0  0  0999 V2000
   -3.4837    1.1702    0.0308 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5343    2.1362   -0.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5614   -2.1650   -0.0167 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3954    0.9119   -1.1499 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5286    0.0016   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6324    0.7748   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4400   -1.3902   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8373    0.6452   -0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8820    0.1559    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8095   -2.0091    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9705   -1.2360    0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5499    1.0044    1.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8855   -3.0928    0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9354   -1.7357    0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5064    0.4773    1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9469    0.7078    2.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071    2.0853    1.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4330    2.5087   -0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3587   -1.6135   -0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 18  1  0  0  0  0
  3  7  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-23, 3170👍, 0💬