Molecule FYI-1002701

A

Molecule Summary:

ID: FYI-1002701
Names:
InChIKey: XFZIOQQKZKUFEN-UHFFFAOYSA-N
SMILES: NS(=O)(=O)c1c(F)c(F)c(SCCC(=O)O)c(F)c1F

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

Molecule ID: FYI-1002701 Edit

Molecule Structure InChIKey: XFZIOQQKZKUFEN-UHFFFAOYSA-N

Molecule Structure SMILES String: NS(=O)(=O)c1c(F)c(F)c(SCCC(=O)O)c(F)c1F

Download SDF Download SVG Structure in 2D SDF:

FYI-1002701
FYIcenter.com

 20 20  0  0  0  0  0  0  0  0999 V2000
    3.6372    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.0001    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4001    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746    5.7877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746    8.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   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  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  6  1  2  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  4  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 13  3  1  0  0  0  0
 14  2  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002701-3D
FYIcenter.com

 27 27  0     0  0  0  0  0  0999 V2000
   -3.8822   -0.5805   -0.4168 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9760    1.1912    1.1606 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7277    2.1491   -0.6194 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7283   -2.3099    0.6772 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2212    2.9126    0.0541 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7804   -1.5565    1.3545 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2194   -1.7765    0.3419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7499    0.5869   -0.3508 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6439   -0.2582   -0.5059 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8452   -1.2424   -1.4821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6640   -1.0102   -2.0559 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2625   -0.0914    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3227    0.6907    0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8703    1.2382   -0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3622   -1.0300    0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5777    1.6291    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0696   -0.6389    0.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9818    0.1517    0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4726    0.3951    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3123   -0.4502   -0.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7645   -0.9044    0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6968    0.3628   -0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7133    1.4452    0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7663    0.1518    1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7080   -2.0078   -2.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0697   -0.3920   -2.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1741   -0.8215   -1.1092 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 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 18  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
  6 17  1  0  0  0  0
  9 20  1  0  0  0  0
  9 27  1  0  0  0  0
 10 20  2  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
M  END
$$$$

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2023-04-25, 326👍, 0💬