Molecule FYI-1003974

A

Molecule Summary:

ID: FYI-1003974
Names:
InChIKey: RXRVZCNDQCUYGS-UHFFFAOYSA-N
SMILES: Brc4ccc(CSc3nnc(c2ccc1ncccc1c2)o3)cc4

Received at FYIcenter.com on: 2023-08-08

Molecule ID: FYI-1003974 Edit

Molecule Structure InChIKey: RXRVZCNDQCUYGS-UHFFFAOYSA-N

Molecule Structure SMILES String: Brc4ccc(CSc3nnc(c2ccc1ncccc1c2)o3)cc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1003974
FYIcenter.com

 24 27  0  0  0  0  0  0  0  0999 V2000
   11.3217   10.7319    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.1091   10.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967   10.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6843   10.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6843    8.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4719    7.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594    8.6319    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0470    7.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681    8.5012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312    7.4609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    6.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007    6.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    4.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695    4.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    1.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0765    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4688    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381    1.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    3.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967    7.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1091    8.6319    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  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  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  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 12  8  1  0  0  0  0
 13 11  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
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 16  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 13  1  0  0  0  0
 23  5  1  0  0  0  0
 24 23  2  0  0  0  0
 24  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003974-3D
FYIcenter.com

 36 39  0  0  0  0  0  0  0  0999 V2000
   -1.4764   -0.0999   -1.2889 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.4013   -0.1736   -1.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    0.2400    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747    0.1914    0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1967   -0.2649   -0.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7071   -0.3207   -0.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2432   -1.9253    0.0345 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9743   -1.7633    0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6529   -0.6428    0.2243 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9957   -0.9961    0.2897 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0445   -2.3085    0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1840   -3.2286    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0208   -4.6017   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1258   -5.4662   -0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4180   -5.0076    0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4432   -5.8776    0.0876 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6908   -5.3999    0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9726   -4.0709    0.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9086   -3.1755    0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5983   -3.6298    0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4872   -2.7564    0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7975   -2.8608    0.0385 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5884   -0.6898   -1.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962   -0.6409   -2.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3657    0.6011    0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8119    0.5147    1.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0320    0.4895    0.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1762   -0.1452   -1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0328   -5.0252   -0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9712   -6.5277   -0.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4835   -6.1414    0.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9923   -3.7396    0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1069   -2.1253    0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6473   -1.6939    0.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1908   -1.0624   -2.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7453   -0.9700   -3.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 24  2  0  0  0  0
  3  4  2  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  2  0  0  0  0
  6  7  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  2  0  0  0  0
 13 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  2  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 21 34  1  0  0  0  0
 23 24  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-05, 2726👍, 0💬