Molecule FYI-1002808

A

Molecule Summary:

ID: FYI-1002808
Names:
InChIKey: OZBGWVAREHIEDY-UHFFFAOYSA-N
SMILES: NS(=O)(=O)c1cc(C(=O)NCCCO)c(Cl)cc1Cl

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

Molecule ID: FYI-1002808 Edit

Molecule Structure InChIKey: OZBGWVAREHIEDY-UHFFFAOYSA-N

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

Download SDF Download SVG Structure in 2D SDF:

FYI-1002808
FYIcenter.com

 19 19  0  0  0  0  0  0  0  0999 V2000
    9.6994    5.6001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    4.9001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7869    6.1125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1869    3.6877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    6.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    4.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    2.1001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8001    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  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  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  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
 14 13  1  0  0  0  0
 14  5  2  0  0  0  0
 15 14  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002808-3D
FYIcenter.com

 31 31  0     0  0  0  0  0  0999 V2000
   -0.2461    3.8317   -0.0689 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4241    0.4850   -0.2896 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4353   -2.0409    0.0591 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056   -2.7702    0.3584 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9356    1.9593    1.1974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2441   -2.2082    1.2558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9919   -2.3590   -1.2461 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2821    0.6756   -0.7035 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9683   -2.8919    0.2566 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7182    0.7348   -0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3421   -0.4030    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0283    1.1241    0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8532   -0.3884    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4805   -0.1745    0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4967    1.3026    0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8359    2.2088   -0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7173    0.6963   -0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9968   -1.7769   -0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2086    1.9949   -0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0347    1.6954   -0.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0544    0.6993   -1.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4324   -0.2838    0.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0185   -0.3527    1.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2344   -0.9791    0.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8333    0.1504   -1.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9165   -1.9511   -0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3718   -1.8849   -1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8821    2.8414   -0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7920   -3.3344    1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6202   -3.4350   -0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3734   -3.6337   -0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 17  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 13  1  0  0  0  0
  4 18  1  0  0  0  0
  4 31  1  0  0  0  0
  5 15  2  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 25  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 18  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 24  1  0  0  0  0
 16 19  2  0  0  0  0
 17 19  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-26, 2848👍, 0💬