Molecule FYI-1005911

A

Molecule Summary:

ID: FYI-1005911
Names:
InChIKey: ZUQDIPSVEZOOJE-UHFFFAOYSA-N
SMILES: COc2cc(OS(=O)(=O)c1ccc(C)cc1)cc(C)c2Br

Received at FYIcenter.com on: 2023-11-20

Molecule ID: FYI-1005911 Edit

Molecule Structure InChIKey: ZUQDIPSVEZOOJE-UHFFFAOYSA-N

Molecule Structure SMILES String: COc2cc(OS(=O)(=O)c1ccc(C)cc1)cc(C)c2Br

Download SDF Download SVG Structure in 2D SDF:

FYI-1005911
FYIcenter.com

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.6374    1.4000    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
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    6.2998    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8368    7.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1629    5.8137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7663    7.1861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1903    6.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1771    7.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8104    9.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4570    9.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4702    8.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7972   10.2723    0.0000 C   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
  2  7  1  0  0  0  0
  1  8  1  0  0  0  0
  6  9  1  0  0  0  0
  4 10  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 13 20  1  0  0  0  0
 13 16  2  0  0  0  0
 18 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005911-3D
FYIcenter.com

 36 37  0     0  0  0  0  0  0999 V2000
    5.9537   -0.2871   -0.0018 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0935   -1.1218    0.0002 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0830    0.1664    0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1905    2.2523    0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9536   -1.8291    1.2654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9213   -1.8168   -1.2690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6949   -0.4265    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2868    0.0609    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2671   -1.3033    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8764   -1.1960    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3339   -0.1482   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3355   -0.1491    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2536    0.6851   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0622    1.2128    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4530    1.1056    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555   -0.1524    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6132    0.4078   -1.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6149    0.4068    1.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8637   -2.6741   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6218    1.2790   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5100    3.5276    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025   -2.1148    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8520   -0.3488   -2.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554   -0.3494    2.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5328    2.1593    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1006    0.6200   -2.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1039    0.6186    2.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4763   -2.8309    0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0960   -3.4561    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4724   -2.8299   -0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7766    1.9151    0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7793    1.9082   -0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3757    0.4856    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9153    3.6536    0.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9148    3.6542   -0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2830    4.3023    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 21  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
 10 22  1  0  0  0  0
 11 17  1  0  0  0  0
 11 23  1  0  0  0  0
 12 18  2  0  0  0  0
 12 24  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  2  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
$$$$

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2023-11-25, 539👍, 0💬