Molecule FYI-1013314

A

Molecule Summary:

ID: FYI-1013314
Names:
InChIKey: INYJNSBDHOVLAH-UHFFFAOYSA-N
SMILES: NC(=O)c3c(F)ccc(OCc2nc1cc(Cl)cnc1s2)c3F

Received at FYIcenter.com on: 2024-12-08

Molecule ID: FYI-1013314 Edit

Molecule Structure InChIKey: INYJNSBDHOVLAH-UHFFFAOYSA-N

Molecule Structure SMILES String: NC(=O)c3c(F)ccc(OCc2nc1cc(Cl)cnc1s2)c3F

Download SDF Download SVG Structure in 2D SDF:

FYI-1013314
FYIcenter.com

 23 25  0  0  0  0  0  0  0  0999 V2000
   12.9904    1.4959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2028    3.5959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7779    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7779    4.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    5.6959    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5655    5.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3531    4.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3531    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1407    2.8959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4369    3.4653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5695    1.5036    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5655    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5655    1.4959    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  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  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  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 16 12  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  2  0  0  0  0
 21 14  1  0  0  0  0
 22  9  2  0  0  0  0
 22  4  1  0  0  0  0
 23 22  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013314-3D
FYIcenter.com

 31 33  0     0  0  0  0  0  0999 V2000
    7.6976    0.0429   -0.7038 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8569   -0.8101    0.8879 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9176   -1.4544   -0.6209 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9419    0.8442    0.4092 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5333    0.9170   -0.5779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0921   -2.6728   -0.3597 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7125    1.4334   -0.0759 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3718   -1.7144    0.6409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0391   -1.5616    0.1235 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2989    1.4243    0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6434    0.8139    0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7959    0.5728   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8789    0.8942   -0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5087   -0.6928    0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5742   -0.3148   -0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9463   -0.3356   -0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5558    2.0822   -0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1253    0.8257   -0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6231    0.8524    0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9279    2.0614    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0579   -0.1979   -0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6329   -1.4137    0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6717   -1.5962   -0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1398    1.2311    1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3819    2.5109    0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0288    3.0323   -0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4067    1.7961   -0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4556    2.9865    0.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3348   -2.2347    0.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5650   -0.7184    0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5765   -2.4226    0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 19  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 23  2  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 22  2  0  0  0  0
  9 23  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  2  0  0  0  0
 16 23  1  0  0  0  0
 17 20  2  0  0  0  0
 17 26  1  0  0  0  0
 18 21  2  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 20 28  1  0  0  0  0
 21 22  1  0  0  0  0
 22 29  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-12-18, 776👍, 0💬