Molecule FYI-1004967

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A

Molecule Summary:

ID: FYI-1004967
Names:
InChIKey: XZJUFPAOLGSTSS-UHFFFAOYSA-N
SMILES: Sc1ccccc1c2ccc(Br)c(Cl)c2

Received at FYIcenter.com on: 2023-10-04

Molecule ID: FYI-1004967 Edit

Molecule Structure InChIKey: XZJUFPAOLGSTSS-UHFFFAOYSA-N

Molecule Structure SMILES String: Sc1ccccc1c2ccc(Br)c(Cl)c2

Download SDF Download SVG Structure in 2D SDF:

FYI-1004967
FYIcenter.com

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.8499    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    6.2999    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.8999    0.0000 Br  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
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   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
    1.2126    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  2  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  9 10  2  0  0  0  0
 10 15  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004967-3D
FYIcenter.com

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.2436    0.2053   -0.2587 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4673    0.0285   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2794    1.2219   -0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6711    1.2069   -0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3381   -0.0056    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6064   -1.1991    0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1926   -1.2215    0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4879   -2.5441    0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0101   -3.6861   -0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5716   -4.9488   -0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6959   -5.0993    0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4308   -6.8426    0.7159 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.2235   -3.9863    1.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356   -4.0713    2.1923 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6036   -2.7345    1.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3257    1.5219   -0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2151    2.1885   -0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2315    2.1375   -0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4223   -0.0331    0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1739   -2.1225    0.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8758   -3.6093   -1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1349   -5.8060   -0.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0093   -1.8975    1.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  2  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 23  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-10-13, 2171👍, 0💬