Molecule FYI-1009268

A

Molecule Summary:

ID: FYI-1009268
Names:
InChIKey: LYNWNSLIZKTSRK-UHFFFAOYSA-N
SMILES: O=S(=O)(Nc1ccc(Br)cc1)c3ccc2CCCCc2c3

Received at FYIcenter.com on: 2024-05-04

Molecule ID: FYI-1009268 Edit

Molecule Structure InChIKey: LYNWNSLIZKTSRK-UHFFFAOYSA-N

Molecule Structure SMILES String: O=S(=O)(Nc1ccc(Br)cc1)c3ccc2CCCCc2c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1009268
FYIcenter.com

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.7622    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    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
    3.6374    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
    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
    1.2125    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
    3.6374    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
 11  5  1  0  0  0  0
 12  2  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 19 14  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 21 12  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009268-3D
FYIcenter.com

 37 39  0     0  0  0  0  0  0999 V2000
    2.9614    4.1765    0.0596 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.9369   -2.6014   -0.4679 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7079   -3.9497    0.0381 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431   -2.4250   -1.8822 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1753   -1.8758    0.4854 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1924    2.4441   -0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3851    1.6817   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2000    1.4799   -1.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9340    0.7198    0.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8891    0.2797   -0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7291   -0.1015    0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7673   -0.5054   -0.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.6398   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4096   -1.2393    1.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2861   -2.0053    0.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3599   -0.4530    0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6823    0.1237   -0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2167    0.3502    1.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8614    1.5036   -0.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3961    1.7301    1.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7184    2.3068    0.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6994    3.0019    0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5279    3.1787   -1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8781    1.1239   -0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1245    2.3815    0.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128    1.1193   -2.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2761    2.0260   -1.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6798    1.2923    1.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7710    0.0582    1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1425   -0.2182   -1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0374   -1.5333    2.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0663   -2.8778    1.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2971   -2.2593    1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8281   -0.4803   -1.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635   -0.0882    2.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1179    1.9367   -1.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2802    2.3417    2.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  5 16  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  2  0  0  0  0
 18 35  1  0  0  0  0
 19 21  2  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
$$$$

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2024-05-16, 1498👍, 0💬