Molecule FYI-1005779

A

Molecule Summary:

ID: FYI-1005779
Names:
InChIKey: ZXDOVRAOZLXDJV-UHFFFAOYSA-N
SMILES: Cc2ccc(S(=O)(=O)Oc1cc(C)c(Br)c(O)c1)cc2

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

Molecule ID: FYI-1005779 Edit

Molecule Structure InChIKey: ZXDOVRAOZLXDJV-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc2ccc(S(=O)(=O)Oc1cc(C)c(Br)c(O)c1)cc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1005779
FYIcenter.com

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4250    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6376    6.2999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    7.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    8.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503    9.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379   10.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    5.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501    6.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380   11.8999    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
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 12 13  2  0  0  0  0
 11 18  2  0  0  0  0
 11 19  2  0  0  0  0
 15 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005779-3D
FYIcenter.com

 33 34  0     0  0  0  0  0  0999 V2000
   -6.0700   -0.4559    0.2908 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8697    1.0749    0.1227 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0712   -0.0925   -0.5353 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5228    1.2202    1.5293 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8447    2.2211   -0.7769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0295   -2.7261   -0.1996 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4854    0.4144    0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298   -0.1720   -0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5540    0.9080    0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2989    0.6323   -1.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9617   -0.3334    1.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0650   -0.6454    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1746    0.9890   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5886    0.1024   -1.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2514   -0.8633    1.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0645   -1.4139   -0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1886   -0.3341    0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4439   -1.4951   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3063    2.1812    0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4441   -1.2119   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9469    1.2048   -1.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3440   -0.5238    2.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7014    1.9658   -0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2130    0.2789   -1.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6112   -1.4445    1.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4747   -2.3128   -0.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0505    2.3323   -0.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7998    2.1758    1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6451    3.0550    0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1558   -0.4964    0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5036   -2.1455    0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7482   -1.4436   -1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3485   -3.4026   -0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 33  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  2  0  0  0  0
  9 13  2  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  1  0  0  0  0
 10 21  1  0  0  0  0
 11 15  2  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 20  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  2  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
$$$$

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2023-11-18, 1517👍, 0💬