Molecule FYI-1002805

A

Molecule Summary:

ID: FYI-1002805
Names:
InChIKey: VVGWLEPPAHMEIE-UHFFFAOYSA-N
SMILES: NS(=O)(=O)c2cc(C(=O)NCCO)c(SCc1ccccc1)cc2Cl

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

Molecule ID: FYI-1002805 Edit

Molecule Structure InChIKey: VVGWLEPPAHMEIE-UHFFFAOYSA-N

Molecule Structure SMILES String: NS(=O)(=O)c2cc(C(=O)NCCO)c(SCc1ccccc1)cc2Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1002805
FYIcenter.com

 25 26  0  0  0  0  0  0  0  0999 V2000
    2.4250   11.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250   10.4999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250   10.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8250   10.4999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    9.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.9000    0.0000 S   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
    1.2125    2.8000    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
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0999    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    6.9999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  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  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 11  1  0  0  0  0
 17  8  1  0  0  0  0
 18 17  2  0  0  0  0
 18  5  1  0  0  0  0
  6 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002805-3D
FYIcenter.com

 42 43  0     0  0  0  0  0  0999 V2000
    3.7780    2.0020   -1.0365 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0316   -0.5761    0.8989 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1883    0.4768   -2.5250 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0889   -2.0028    1.1741 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1590    0.0889    0.2652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0792   -2.5783   -1.5753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8097   -1.9472   -0.5010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2348   -2.1109    0.6906 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6403    0.2522    2.3398 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3800   -0.9561   -0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990   -0.2616   -0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2775    0.1587   -1.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408   -1.1663    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4965    0.8532   -0.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357    1.0633   -1.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6951   -1.9333   -0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7071    2.0914   -1.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0030    2.0469   -0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2870   -3.0570    0.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1955    1.4842    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0851    2.5684    0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6605   -2.4304    0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4701    1.4429    1.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3597    2.5271    1.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5521    1.9642    2.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6102   -2.0366    0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2703    1.9302   -2.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6093    2.4013   -2.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9488    2.8486   -2.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8850   -1.5427    1.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1413   -3.4078    2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1835   -3.9100    0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9209    1.0780   -0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1555    3.0178    0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7860   -1.5911    1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4428   -3.1700    1.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4226   -0.3115    3.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1536    1.1175    2.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3992    1.0063    1.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6456    2.9342    2.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7660    1.9321    3.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6938   -1.5469   -0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 17  1  0  0  0  0
  6 16  2  0  0  0  0
  7 22  1  0  0  0  0
  7 42  1  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 30  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 15 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 23  1  0  0  0  0
 20 33  1  0  0  0  0
 21 24  2  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 25  2  0  0  0  0
 23 39  1  0  0  0  0
 24 25  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-26, 1867👍, 0💬