Molecule FYI-1002821

A

Molecule Summary:

ID: FYI-1002821
Names:
InChIKey: AVTRWXCLWDQMCF-UHFFFAOYSA-N
SMILES: NS(=O)(=O)c2cc(C(=O)N1CCOCC1)c(Cl)cc2Cl

Received at FYIcenter.com on: 2023-04-23

Molecule ID: FYI-1002821 Edit

Molecule Structure InChIKey: AVTRWXCLWDQMCF-UHFFFAOYSA-N

Molecule Structure SMILES String: NS(=O)(=O)c2cc(C(=O)N1CCOCC1)c(Cl)cc2Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1002821
FYIcenter.com

 20 21  0  0  0  0  0  0  0  0999 V2000
    9.6996    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1870    1.5876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   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 O   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
    4.8499    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 Cl  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  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 15 10  1  0  0  0  0
 16  7  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  2  0  0  0  0
 19 18  1  0  0  0  0
 19  5  2  0  0  0  0
 20 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002821-3D
FYIcenter.com

 32 33  0     0  0  0  0  0  0999 V2000
   -1.1727   -2.9520   -0.3164 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8662   -1.7706    1.0692 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4331    1.2809    0.0908 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5709    0.7721    1.3891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5213   -0.1128   -2.4088 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7199    1.5203    1.4961 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5028    0.8937   -0.8149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3397    0.5133   -0.3117 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6306    2.6438   -0.5524 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6238    0.9847   -0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1573    0.7107    1.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7677    0.4367    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3685    0.1851    1.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3876   -0.0056   -1.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067   -0.4611   -0.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9320    0.4645   -0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1650    0.0755   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0874   -1.7757   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3591   -1.2390    0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3203   -2.1645    0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7528    0.7061   -1.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6000    2.0790   -0.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0599    1.7923    1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2469    0.2358    1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7163    0.8775   -0.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8518   -0.6521   -0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4415   -0.9066    1.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2863    0.4439    2.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7220    1.4706   -0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4711   -3.1901    0.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3824    3.4013    0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176    2.9715   -1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
$$$$

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2023-05-31, 2307👍, 0💬