Molecule FYI-1002686

A

Molecule Summary:

ID: FYI-1002686
Names:
InChIKey: FONSQMSMSCXXDM-KPSZGOFPSA-N
SMILES: NS(=O)(=O)c2c(F)c(F)c(N/N=C/c1ccccc1)c(F)c2F

Received at FYIcenter.com on: 2023-04-19

Molecule ID: FYI-1002686 Edit

Molecule Structure InChIKey: FONSQMSMSCXXDM-KPSZGOFPSA-N

Molecule Structure SMILES String: NS(=O)(=O)c2c(F)c(F)c(N/N=C/c1ccccc1)c(F)c2F

Download SDF Download SVG Structure in 2D SDF:

FYI-1002686
FYIcenter.com

 23 24  0  0  0  0  0  0  0  0999 V2000
   12.1244    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6120    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2120    0.1876    0.0000 O   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
    9.6996    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.2000    0.0000 F   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
    8.4871    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    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
    1.2125    1.4000    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
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 19 14  1  0  0  0  0
 20 10  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  2  0  0  0  0
 22  5  1  0  0  0  0
 23 22  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002686-3D
FYIcenter.com

 32 33  0     0  0  0  0  0  0999 V2000
    4.7587    0.8136    0.0688 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2437    2.3949    0.0667 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9396   -2.0419    0.0311 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2916    1.4259    0.0366 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4043   -3.0105    0.0009 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7335    2.1476    0.6514 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -0.2046    0.6304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7896   -1.3066    0.0027 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0755    0.9481   -1.6046 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8456   -0.4701    0.0040 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1273    0.1901    0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5215   -0.8056    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0445    1.0695    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9071   -1.1871    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7416    0.5717    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6043   -1.6850    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2622   -0.3331   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0056   -1.0648   -0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730   -1.0255   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2567    1.0615    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6783   -0.3232   -0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4617    1.7639    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6725    1.0716   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9181   -2.3123   -0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1264    1.8924   -2.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7412    0.2842   -2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0732   -2.1688   -0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4937   -2.1122   -0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3291    1.6276    0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6211   -0.8622   -0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4577    2.8499    0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6108    1.6185   -0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 18  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 27  1  0  0  0  0
 19 21  1  0  0  0  0
 19 28  1  0  0  0  0
 20 22  2  0  0  0  0
 20 29  1  0  0  0  0
 21 23  2  0  0  0  0
 21 30  1  0  0  0  0
 22 23  1  0  0  0  0
 22 31  1  0  0  0  0
 23 32  1  0  0  0  0
M  END
$$$$

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2023-04-25, 2232👍, 0💬