Molecule FYI-1009266

A

Molecule Summary:

ID: FYI-1009266
Names:
InChIKey: WAFSDRDZRMFMEC-UHFFFAOYSA-N
SMILES: O=S(=O)(Nc1ccc(Cl)cc1)c3ccc2CCCCc2c3

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

Molecule ID: FYI-1009266 Edit

Molecule Structure InChIKey: WAFSDRDZRMFMEC-UHFFFAOYSA-N

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

Download SDF Download SVG Structure in 2D SDF:

FYI-1009266
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 Cl  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-1009266-3D
FYIcenter.com

 37 39  0     0  0  0  0  0  0999 V2000
    2.8874    4.0551    0.0676 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9715   -2.5814   -0.4671 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601   -3.9322    0.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2750   -2.4019   -1.8816 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2007   -1.8392    0.4853 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2230    2.4100   -0.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4055    1.6326   -0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2184    1.4583   -1.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9416    0.6773    0.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8917    0.2628   -0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7263   -0.1285    0.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7599   -0.5078   -0.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4443   -1.6377   -0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3919   -1.2616    1.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2586   -2.0132    0.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3668   -0.4142    0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6813    0.1659   -0.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2132    0.3877    1.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8422    1.5481   -0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3743    1.7699    1.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6888    2.3501    0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7370    2.9747    0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5682    3.1398   -1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8915    1.0679   -0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1539    2.3229    0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6268    1.0918   -2.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3017    2.0162   -1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6946    1.2536    1.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7700    0.0051    1.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1391   -0.2131   -1.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0156   -1.5633    2.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0273   -2.8824    1.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3277   -2.2205    1.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8349   -0.4367   -1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9659   -0.0534    2.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928    1.9859   -1.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2509    2.3824    2.3068 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, 1360👍, 0💬