Molecule FYI-1002802

A

Molecule Summary:

ID: FYI-1002802
Names:
InChIKey: UISZEPPPNAJTCZ-UHFFFAOYSA-N
SMILES: NS(=O)(=O)c1cc(C(=O)NCCO)c(Cl)cc1Cl

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

Molecule ID: FYI-1002802 Edit

Molecule Structure InChIKey: UISZEPPPNAJTCZ-UHFFFAOYSA-N

Molecule Structure SMILES String: NS(=O)(=O)c1cc(C(=O)NCCO)c(Cl)cc1Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1002802
FYIcenter.com

 18 18  0  0  0  0  0  0  0  0999 V2000
    6.0621    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6621    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    6.3000    0.0000 O   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
    4.8496    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 N   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
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    4.9000    0.0000 Cl  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  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  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  7  2  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  2  0  0  0  0
 15  5  1  0  0  0  0
 16 15  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002802-3D
FYIcenter.com

 28 28  0     0  0  0  0  0  0999 V2000
    3.6882   -1.6729   -0.7854 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437   -3.0208   -0.0447 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0351    1.3616    0.1231 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6054    2.3781    1.0700 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3293    0.7180    0.2825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4235   -0.6336    1.7442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5977    0.8800   -1.8446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4376    0.9444    0.0452 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9235    1.9936   -1.4591 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8046    0.1148    0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5087   -0.4970    0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5033    0.4624    0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0940   -1.1922   -0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2195   -1.8040    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8535   -0.0882    0.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0819   -2.1517   -0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7530    1.4759    0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8281    0.7316   -0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2672    1.4791    0.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3070   -3.1714   -0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7303    2.5291    0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9485    1.4189    1.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9232    1.3429   -0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8155    1.1409   -0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8190   -0.3366   -0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5174    2.9306   -1.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    1.7945   -2.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3056    0.3963   -2.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  6 15  2  0  0  0  0
  7 18  1  0  0  0  0
  7 28  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 23  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 19  1  0  0  0  0
 13 16  1  0  0  0  0
 14 16  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-26, 1554👍, 0💬