Molecule FYI-1013351

A

Molecule Summary:

ID: FYI-1013351
Names:
InChIKey: NAMLOYLXACIDFU-UHFFFAOYSA-N
SMILES: O=C(CCc2nc1ccccc1[nH]2)Nc3ccc(F)cc3

Received at FYIcenter.com on: 2024-12-10

Molecule ID: FYI-1013351 Edit

Molecule Structure InChIKey: NAMLOYLXACIDFU-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(CCc2nc1ccccc1[nH]2)Nc3ccc(F)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1013351
FYIcenter.com

 21 23  0  0  0  0  0  0  0  0999 V2000
    7.9531    4.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    2.8959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8028    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8028    4.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0152    5.6959    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    5.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    4.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7407    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    3.4653    0.0000 N   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
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   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
    2.8000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1695    1.5036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  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  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 10  4  1  0  0  0  0
 11  2  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  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
 20 15  1  0  0  0  0
 21 20  1  0  0  0  0
 21 13  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013351-3D
FYIcenter.com

 35 37  0     0  0  0  0  0  0999 V2000
    7.7836   -0.2437   -0.0208 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6414    1.7979   -0.0891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1926    0.3860   -1.0891 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2110    0.5203    1.1292 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2636   -0.4632    0.0404 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1171    1.2262   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4992    0.7158    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0654    0.1013    0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4346   -0.0514   -0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4213    0.0417    0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3713    0.6038   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5348   -0.5068   -1.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5651   -0.3374    1.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6647   -0.8800   -0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6817   -0.7975    0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6775   -0.4071    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4031   -1.5850    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3058    0.8250   -0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7967   -1.5296    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6995    0.8805   -0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4450   -0.2968   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9750    1.8147   -0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9489    1.9194    0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2129   -0.5850   -0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1965   -0.4793    0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8529    0.4509   -2.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5193   -0.5698   -2.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5882   -0.2770    2.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8695   -1.3999    0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5460   -1.2410   -1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5746   -1.0949    1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9083   -2.5503    0.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8010    1.7781   -0.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776   -2.4459    0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2058    1.8395   -0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 11  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 26  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  2  0  0  0  0
 18 33  1  0  0  0  0
 19 21  2  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
$$$$

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2024-12-18, 1035👍, 0💬