Molecule FYI-1002952

A

Molecule Summary:

ID: FYI-1002952
Names:
InChIKey: BAFBTALEMBECSK-UHFFFAOYSA-N
SMILES: CN(C)c2ccc(S(=O)(=O)c1ccc(N)cc1)cc2

Received at FYIcenter.com on: 2023-04-30

Molecule ID: FYI-1002952 Edit

Molecule Structure InChIKey: BAFBTALEMBECSK-UHFFFAOYSA-N

Molecule Structure SMILES String: CN(C)c2ccc(S(=O)(=O)c1ccc(N)cc1)cc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1002952
FYIcenter.com

 19 20  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252   11.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.9001    0.0000 C   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
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 13 14  2  0  0  0  0
 16 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002952-3D
FYIcenter.com

 35 36  0     0  0  0  0  0  0999 V2000
   -0.8291    1.7557   -0.1397 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9579    2.3721   -1.4527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8648    2.5871    1.0566 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4363   -1.0001    0.0610 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1193   -2.3463    0.2139 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7408    0.9343   -0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0886    0.5511   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1877   -0.3457    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3401    0.7216    1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3295    0.5256   -1.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5754    0.0754    1.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647   -0.1206   -1.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5862    0.1679    1.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5974   -0.0281   -1.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5924   -0.7946    1.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6037   -0.9905   -1.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1011   -1.3737    0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3813   -0.7020    1.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7846   -1.9893   -0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8748    1.0302    2.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8571    0.6882   -2.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0267   -0.0971    2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0194   -0.4269   -2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2001    0.6016    2.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2204    0.2479   -2.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9708   -1.0859    2.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9909   -1.4358   -2.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4280    0.3734    1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3948   -1.0133    0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1140   -1.2321    2.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6022   -2.6314   -0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1159   -1.5058   -1.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9388   -2.6495   -1.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4795   -2.6258    1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4874   -2.7675   -0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 17  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
$$$$

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2023-05-31, 1849👍, 0💬