Molecule FYI-1009116

A

Molecule Summary:

ID: FYI-1009116
Names:
InChIKey: KOSKMTOPXXUJCP-UHFFFAOYSA-N
SMILES: Oc3ncnc4cc(Nc2nc(c1ccc(C(F)(F)F)cc1)cs2)ccc34

Received at FYIcenter.com on: 2024-05-01

Molecule ID: FYI-1009116 Edit

Molecule Structure InChIKey: KOSKMTOPXXUJCP-UHFFFAOYSA-N

Molecule Structure SMILES String: Oc3ncnc4cc(Nc2nc(c1ccc(C(F)(F)F)cc1)cs2)ccc34

Download SDF Download SVG Structure in 2D SDF:

FYI-1009116
FYIcenter.com

 27 30  0  0  0  0  0  0  0  0999 V2000
   12.3470    1.8484    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0681    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6375    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7891    0.7095    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4986    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3215    3.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7522    4.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3599    5.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5369    3.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1063    2.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7903    6.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4903    7.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536    8.6477    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    8.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    8.7783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.5783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.5783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    6.6860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  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  2  0  0  0  0
 10  5  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  2  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
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 21 16  1  0  0  0  0
 22 20  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 25 19  1  0  0  0  0
 26 25  1  0  0  0  0
 27 14  2  0  0  0  0
 27 11  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009116-3D
FYIcenter.com

 38 41  0  0  0  0  0  0  0  0999 V2000
    2.6465    0.0830   -3.5068 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3276   -0.0149   -2.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4961    1.1617   -1.7230 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1595    1.0836   -0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6382   -0.0327    0.0139 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4408   -1.1910   -0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8943   -2.3901   -0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6972   -3.6363   -0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1239   -4.8128   -0.0459 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6369   -6.0599   -0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0630   -6.4693   -1.3776 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5116   -7.7236   -1.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7262   -8.2621   -2.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0596   -7.8767   -3.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2589   -8.2369   -4.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939   -8.9851   -4.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1728   -9.3062   -5.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5861   -8.7904   -6.8710 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0347  -10.6466   -5.8808 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0869   -8.8257   -5.4853 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7765   -9.4026   -3.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5862   -9.0447   -2.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7513   -8.3240   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6943   -7.2711    0.9584 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0696   -3.6386   -1.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5947   -2.4610   -2.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7746   -1.2407   -1.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4786    1.0419   -3.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3299    2.0151   -0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3959   -2.3399    0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5084   -4.6469    0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9414   -7.2595   -3.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5356   -7.8993   -5.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1281   -9.9823   -3.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810   -9.3384   -1.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4413   -9.2940    0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9224   -4.5540   -2.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0819   -2.4968   -3.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  2 27  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  2  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  2  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  2  0  0  0  0
 13 14  1  0  0  0  0
 13 22  2  0  0  0  0
 14 15  2  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 24  1  0  0  0  0
 23 36  1  0  0  0  0
 25 26  2  0  0  0  0
 25 37  1  0  0  0  0
 26 27  1  0  0  0  0
 26 38  1  0  0  0  0
M  END
$$$$

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2024-05-05, 1512👍, 0💬