Molecule FYI-1002707

A

Molecule Summary:

ID: FYI-1002707
Names:
InChIKey: AUBQRWLZKNHFSX-UHFFFAOYSA-N
SMILES: NS(=O)(=O)c2c(F)c(F)c(SCCc1ccccc1)c(F)c2N3CCOCC3

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

Molecule ID: FYI-1002707 Edit

Molecule Structure InChIKey: AUBQRWLZKNHFSX-UHFFFAOYSA-N

Molecule Structure SMILES String: NS(=O)(=O)c2c(F)c(F)c(SCCc1ccccc1)c(F)c2N3CCOCC3

Download SDF Download SVG Structure in 2D SDF:

FYI-1002707
FYIcenter.com

 28 30  0  0  0  0  0  0  0  0999 V2000
   12.1244    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6120    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2120    2.9876    0.0000 O   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
    9.6996    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    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
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    0.7000    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
  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  1  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
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002707-3D
FYIcenter.com

 47 49  0     0  0  0  0  0  0999 V2000
    4.1191   -0.6927    0.9086 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -1.8544   -1.6679 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1980    0.8052   -1.3824 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7978   -3.3104    0.6264 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3809   -3.8259   -0.4699 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9039    4.1078   -0.2092 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8981   -1.9174    0.8165 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6458    0.5473    0.3607 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2432    1.3770   -0.2814 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6819   -0.4344    2.5388 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1285   -1.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9126    2.1903    0.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7813    0.0573   -0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3703    3.3008   -1.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8860    3.3584    1.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5491   -0.9879    0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5343   -0.2063   -0.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552   -1.5153   -0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0700   -2.2968    0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231   -2.5605   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6390   -0.8708   -0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1089   -0.9825   -1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0563   -0.1616   -0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6343   -0.7156    0.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3540    1.1511   -0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5101    0.0431    1.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2295    1.9098    0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8077    1.3559    1.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4544    2.5104   -1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8352    1.4853   -2.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9419    1.6003    1.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8908    2.5725    0.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4142    3.9303   -2.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3902    2.9600   -1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9016    3.0214    1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5685    4.0313    1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3399    0.1814   -0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5174   -1.2062    0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4274   -2.0332   -0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2257   -0.6813   -2.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7725    0.5190    2.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9227   -1.1669    3.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4085   -1.7365    1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9082    1.5944   -1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9598   -0.3879    2.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4609    2.9322   -0.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4893    1.9468    1.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2 18  1  0  0  0  0
  2 21  1  0  0  0  0
  3 17  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 43  1  0  0  0  0
 25 27  2  0  0  0  0
 25 44  1  0  0  0  0
 26 28  2  0  0  0  0
 26 45  1  0  0  0  0
 27 28  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-25, 368👍, 0💬