Molecule FYI-1002888

A

Molecule Summary:

ID: FYI-1002888
Names:
InChIKey: ZUCBUUIASYMKCB-UHFFFAOYSA-N
SMILES: NS(=O)(=O)c3cc(C(=O)NC1CCCCC1)c(SCc2ccccc2)cc3Cl

Received at FYIcenter.com on: 2023-04-25

Molecule ID: FYI-1002888 Edit

Molecule Structure InChIKey: ZUCBUUIASYMKCB-UHFFFAOYSA-N

Molecule Structure SMILES String: NS(=O)(=O)c3cc(C(=O)NC1CCCCC1)c(SCc2ccccc2)cc3Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1002888
FYIcenter.com

 28 30  0  0  0  0  0  0  0  0999 V2000
   10.9120    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3996    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9996    0.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872   10.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.4999    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  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 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 16 11  1  0  0  0  0
 17  7  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 17  1  0  0  0  0
 22 21  2  0  0  0  0
 22  5  1  0  0  0  0
 23 22  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 20 28  2  0  0  0  0
 20 24  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002888-3D
FYIcenter.com

 51 53  0     0  0  0  0  0  0999 V2000
   -4.8167   -0.5229    0.2148 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3624    2.2940    0.8523 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4158   -2.2811   -2.3828 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0454    0.5286   -2.8499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7388    3.5553    0.4847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8002    2.1252    0.7135 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7040    0.8039   -0.6438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9110    1.8961    2.4502 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0857    1.1281   -0.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0046    0.6259    0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2628    2.6327   -1.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8590    1.4395    1.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1184    3.4430    0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0504    2.9317    1.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7907    0.5282   -1.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5960    0.2394   -1.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2294   -0.9737   -1.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2665    1.2322   -0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5702    1.0118   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5333   -1.1939   -1.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2037   -0.2012   -0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4310   -3.6302   -1.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3074   -3.2698    0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7022   -3.2731    0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4025   -2.9322    1.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3872   -2.9388    1.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2825   -2.5979    2.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6773   -2.6010    2.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3630    0.6075   -1.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0463    0.6896   -0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8056   -0.4299    0.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5401    2.9970   -1.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2614    2.8130   -1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5978    1.0961    2.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8725    1.2658    1.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3361    4.4975   -0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0805    3.3963    0.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0912    3.1210    0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8722    3.4889    2.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3860    0.8170    0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7624    2.1729   -0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0405   -2.1322   -1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0419   -4.5070   -1.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4623   -3.9283   -0.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2301    2.5054    2.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6391    1.5280    3.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677   -3.5355   -0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4889   -2.9327    1.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4731   -2.9421    1.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2703   -2.3358    3.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2107   -2.3400    3.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
  3 17  1  0  0  0  0
  3 22  1  0  0  0  0
  4 15  2  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 40  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 20  2  0  0  0  0
 18 19  1  0  0  0  0
 18 41  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 22 23  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  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 47  1  0  0  0  0
 25 27  2  0  0  0  0
 25 48  1  0  0  0  0
 26 28  2  0  0  0  0
 26 49  1  0  0  0  0
 27 28  1  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-09, 1618👍, 0💬