Molecule FYI-1004061

A

Molecule Summary:

ID: FYI-1004061
Names:
InChIKey: SPBLLDYZGHIPTK-UHFFFAOYSA-N
SMILES: O=C(Nc1cc(Cl)nc(Cl)c1)Nc2cccc(C(F)(F)F)c2F

Received at FYIcenter.com on: 2023-08-09

Molecule ID: FYI-1004061 Edit

Molecule Structure InChIKey: SPBLLDYZGHIPTK-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(Nc1cc(Cl)nc(Cl)c1)Nc2cccc(C(F)(F)F)c2F

Download SDF Download SVG Structure in 2D SDF:

FYI-1004061
FYIcenter.com

 23 24  0  0  0  0  0  0  0  0999 V2000
   13.3368    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.9876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    5.4124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 N   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  4  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  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 12  1  0  0  0  0
 16 11  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18  8  1  0  0  0  0
 19  6  2  0  0  0  0
 20  4  2  0  0  0  0
 21 20  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
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004061-3D
FYIcenter.com

 30 31  0     0  0  0  0  0  0999 V2000
   -6.5800   -2.5674    0.0011 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.8778    2.5475   -0.0017 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7636   -1.7757    0.0010 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5117    0.0539    0.0001 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4346   -1.4874   -1.0912 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4515   -1.4974    1.0833 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0109    1.5765    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4526   -0.2532    0.0012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8286   -0.6144    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9998   -0.0415   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7116    0.3486    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1207    0.1667   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8636   -0.4378    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8167    1.7394    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2258    1.5576    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0737    2.3440    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3546   -0.6714   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2303   -0.4217   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8219    0.3642    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0855   -1.5181   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7585    0.8646   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4499   -1.2765   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1375    0.9996   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9757    2.4178    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1957    2.0471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4572   -1.2702    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1568    3.4270    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5226   -1.5841    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6955   -2.5314    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1685    1.7685   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 13  1  0  0  0  0
  4 17  1  0  0  0  0
  5 17  1  0  0  0  0
  6 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 26  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 28  1  0  0  0  0
 10 22  2  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 27  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 29  1  0  0  0  0
 21 23  2  0  0  0  0
 21 30  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-05, 376👍, 0💬