Molecule FYI-1002554

A

Molecule Summary:

ID: FYI-1002554
Names:
InChIKey: HLJUATXVXPJGAC-UHFFFAOYSA-N
SMILES: O=c3c1ccccc1n(Cc2nnc(C(F)(F)F)o2)c4ccccc34

Received at FYIcenter.com on: 2023-04-10

Molecule ID: FYI-1002554 Edit

Molecule Structure InChIKey: HLJUATXVXPJGAC-UHFFFAOYSA-N

Molecule Structure SMILES String: O=c3c1ccccc1n(Cc2nnc(C(F)(F)F)o2)c4ccccc34

Download SDF Download SVG Structure in 2D SDF:

FYI-1002554
FYIcenter.com

 25 28  0  0  0  0  0  0  0  0999 V2000
    9.4264    6.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2140    7.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0016    6.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0016    4.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2140    4.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4264    4.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2140    2.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4264    2.1413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0016    2.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0016    0.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7892    0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5766    0.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5766    2.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7892    2.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7892    4.2413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5766    4.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3642    4.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0853    4.8107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1484    3.7703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8484    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2179    2.8490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    0.7095    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7097    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8484    0.0000 F   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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14  9  1  0  0  0  0
 15 14  1  0  0  0  0
 15  4  1  0  0  0  0
 16 15  1  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 20  1  0  0  0  0
 21 17  1  0  0  0  0
 22 20  1  0  0  0  0
 23 22  1  0  0  0  0
 24 22  1  0  0  0  0
 25 22  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002554-3D
FYIcenter.com

 35 38  0     0  0  0  0  0  0999 V2000
   -5.6630   -0.0040    1.3551 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4961    1.1169   -0.4941 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4822   -1.0571   -0.5389 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066    0.0287   -0.8724 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7029   -0.0394    0.5430 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8556    0.0106   -0.7151 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4685   -0.0130    0.9199 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7777   -0.0143    1.3641 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4635    1.2427   -0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4330   -1.2374   -0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7918    1.2566    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7605   -1.2860    0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4499    0.0276   -1.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5137   -0.0241    0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8108    2.4855   -0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7496   -2.4634   -0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4485    2.4522    0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3871   -2.4987    0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5597    0.0118   -0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4604    3.6809   -0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3691   -3.6758   -0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7793    3.6647    0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6879   -3.6939    0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5236    0.0107    0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9864    0.0184    0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5648   -0.8210   -2.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5625    0.8961   -2.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238    2.5685   -0.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2855   -2.5198   -0.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4749    2.4548    0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4131   -2.5283    0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9294    4.6248   -0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8151   -4.6060   -0.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2814    4.5934    0.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1671   -4.6357    0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4 19  1  0  0  0  0
  4 24  1  0  0  0  0
  5 14  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  2  0  0  0  0
  8 24  2  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 11 14  1  0  0  0  0
 11 17  2  0  0  0  0
 12 14  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 15 20  1  0  0  0  0
 15 28  1  0  0  0  0
 16 21  1  0  0  0  0
 16 29  1  0  0  0  0
 17 22  1  0  0  0  0
 17 30  1  0  0  0  0
 18 23  1  0  0  0  0
 18 31  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 23  2  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-13, 1564👍, 0💬