Molecule FYI-1004299

A

Molecule Summary:

ID: FYI-1004299
Names:
InChIKey: FOXJICHKRIXMBF-UHFFFAOYSA-N
SMILES: Nc3nc(N)c2nc(CNc1ccc(C(=O)O)c(F)c1)cnc2n3.Br

Received at FYIcenter.com on: 2023-08-28

Molecule ID: FYI-1004299 Edit

Molecule Structure InChIKey: FOXJICHKRIXMBF-UHFFFAOYSA-N

Molecule Structure SMILES String: Nc3nc(N)c2nc(CNc1ccc(C(=O)O)c(F)c1)cnc2n3.Br

Download SDF Download SVG Structure in 2D SDF:

FYI-1004299
FYIcenter.com

 25 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   14.5493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   13.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.1244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   10.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.6995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    8.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    8.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    9.6995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   10.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   12.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000   12.1244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   13.3368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7200    7.3757    0.0000 Br  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  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  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  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  1  0  0  0  0
 16 14  2  0  0  0  0
 17 13  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  2  0  0  0  0
 19 10  1  0  0  0  0
 20  7  1  0  0  0  0
 21 20  2  0  0  0  0
 21  4  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 22  2  0  0  0  0
 24  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004299-3D
FYIcenter.com

 38 39  0  0  0  0  0  0  0  0999 V2000
    1.0500    0.1840   -0.8516 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4481    0.1397   -0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0837   -1.0594   -0.5610 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4288   -1.1390   -0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0439   -2.4107   -0.2676 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1769    0.0436   -0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5265    0.0359   -0.1101 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2353    1.1965   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7321    1.1543    0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1601    1.0865    1.4621 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5397    1.0458    1.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8886    0.9972    3.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2296    0.9500    3.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2665    0.9507    2.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7093    0.8917    3.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5803    0.9117    2.1773 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1014    0.8081    4.3252 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9103    1.0065    1.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8555    1.0127    0.2853 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5681    1.0529    0.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5561    2.4204   -0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2069    2.4303   -0.3098 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5013    1.2724   -0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590    1.2958   -0.5745 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4389   -0.4175    2.6607 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.5044   -0.6878   -0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5615    1.0887   -0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4739   -3.2665   -0.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0589   -2.5040   -0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1622    2.0654   -0.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1090    0.2691   -0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4462    1.0782    2.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1171    0.9947    3.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4302    0.9132    4.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5024    0.7707    5.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3458    1.0922   -0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0957    3.3573   -0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8297   -0.0392    2.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2 24  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  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 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  2  0  0  0  0
 12 13  2  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  2  0  0  0  0
 21 37  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 38  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-07, 2309👍, 0💬