Molecule FYI-1004018

A

Molecule Summary:

ID: FYI-1004018
Names:
InChIKey: JCSOHKYGXOXYAH-UHFFFAOYSA-N
SMILES: Fc3c(F)c(F)c(CSc2nnc(c1cccnc1)o2)c(F)c3F

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

Molecule ID: FYI-1004018 Edit

Molecule Structure InChIKey: JCSOHKYGXOXYAH-UHFFFAOYSA-N

Molecule Structure SMILES String: Fc3c(F)c(F)c(CSc2nnc(c1cccnc1)o2)c(F)c3F

Download SDF Download SVG Structure in 2D SDF:

FYI-1004018
FYIcenter.com

 24 26  0  0  0  0  0  0  0  0999 V2000
    8.8967    9.7203    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967    8.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6843    7.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4719    8.3203    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6843    6.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4719    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594    6.2203    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0470    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681    6.0897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312    5.0494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    3.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007    4.1280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    0.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967    4.1203    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1091    6.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3216    5.5203    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1091    7.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3216    8.3203    0.0000 F   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  3  1  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
 18 13  1  0  0  0  0
 19  5  2  0  0  0  0
 20 19  1  0  0  0  0
 21 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  2  0  0  0  0
 23  2  1  0  0  0  0
 24 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004018-3D
FYIcenter.com

 30 32  0     0  0  0  0  0  0999 V2000
    0.3562   -1.6236   -0.8523 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320   -1.4644    1.8325 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816    1.6588   -1.7401 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9870    1.9575   -1.5850 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1367   -1.1591    1.9775 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4182    0.5505    0.2721 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0796   -0.4537   -0.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2329   -2.4306   -1.2683 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5153   -1.9738   -1.0275 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6982    0.6585    0.3619 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3209    0.0933    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8408   -0.0712   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0511   -0.6242    0.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9748    0.9654   -0.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3590    1.1200   -0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4352   -0.4696    1.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0892    0.4026    0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280   -1.5117   -0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3774   -0.8177   -0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3645    0.1024    0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9944    1.2899    0.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7174   -0.1642   -0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9747    2.1619    1.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3002    1.8032    0.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4170   -0.0483    0.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3879    0.7669   -0.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9530    1.5668    0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0774   -1.0722   -0.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7099    3.0932    1.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1028    2.4489    1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 18  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  2  0  0  0  0
  9 19  2  0  0  0  0
 10 22  1  0  0  0  0
 10 24  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 27  1  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-17, 3671👍, 0💬