Molecule FYI-1003599

Home > Molecule

A

Molecule Summary:

ID: FYI-1003599
Names:
InChIKey: NQFSNUDQTQPXEH-UHFFFAOYSA-N
SMILES: Nc2ccc(S(=O)(=O)c1ccc(Br)cc1)cc2

Received at FYIcenter.com on: 2023-07-09

Molecule ID: FYI-1003599 Edit

Molecule Structure InChIKey: NQFSNUDQTQPXEH-UHFFFAOYSA-N

Molecule Structure SMILES String: Nc2ccc(S(=O)(=O)c1ccc(Br)cc1)cc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1003599
FYIcenter.com

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2125    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127   11.2000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    5.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    4.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    0.0000    0.0000 N   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
  1  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 11 12  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003599-3D
FYIcenter.com

 27 28  0     0  0  0  0  0  0999 V2000
    5.2280   -2.0192   -0.0043 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0573    1.6343   -0.0004 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0927    2.3645   -1.2598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0081    2.3657    1.2590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8177   -1.9291    0.0046 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4549    0.5878    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004    0.6255   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0121    0.1700    1.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0144    0.1695   -1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9506    0.2439   -1.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9531    0.2453    1.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1285   -0.6662    1.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1310   -0.6666   -1.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6880   -1.0844    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0982   -0.5490   -1.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1009   -0.5475    1.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6735   -0.9446   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5888    0.4789    2.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5935    0.4748   -2.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5128    0.5364   -2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    0.5354    2.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5526   -0.9861    2.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5570   -0.9872   -2.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5309   -0.8513   -2.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5353   -0.8491    2.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2211   -2.2337    0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2226   -2.2338   -0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  2  0  0  0  0
  9 19  1  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 11 16  2  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 15 17  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-07-29, 349👍, 0💬