Molecule FYI-1006538

A

Molecule Summary:

ID: FYI-1006538
Names:
InChIKey: KXFLWRGSDCJRAP-UHFFFAOYSA-N
SMILES: CN2C(N(=O)=O)=C(NCc1ccccc1F)CC24OC(=O)c3ccccc34

Received at FYIcenter.com on: 2024-01-01

Molecule ID: FYI-1006538 Edit

Molecule Structure InChIKey: KXFLWRGSDCJRAP-UHFFFAOYSA-N

Molecule Structure SMILES String: CN2C(N(=O)=O)=C(NCc1ccccc1F)CC24OC(=O)c3ccccc34

Download SDF Download SVG Structure in 2D SDF:

FYI-1006538
FYIcenter.com

 27 30  0  0  0  0  0  0  0  0999 V2000
   11.7062    4.7552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4937    4.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2147    4.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    4.7968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1474    6.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    4.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1682    5.4425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4593    6.8119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8367    5.0099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.4133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.3133    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    2.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9779    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5453    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4821    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8515    0.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2841    1.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3473    2.6629    0.0000 C   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  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  2  0  0  0  0
 11  7  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  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
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 19 14  1  0  0  0  0
 20 19  1  0  0  0  0
 21 11  1  0  0  0  0
 21  4  1  0  0  0  0
 22  4  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 27 22  1  0  0  0  0
 27  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006538-3D
FYIcenter.com

 43 46  0  0  1  0  0  0  0  0999 V2000
    2.2438    0.1154   -1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0668    1.2030   -0.5827 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5107    1.5882   -0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9681    3.1312   -0.7386 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1307    3.5616    0.4172 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1727    3.7411   -1.7988 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3749    0.9968   -0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6589    1.3696    0.4146 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9982    1.0006   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7009    2.0502   -0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    2.4132   -2.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9245    3.2919   -2.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1460    3.8265   -2.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6477    3.4824   -1.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9299    2.6052   -0.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4704    2.2718    0.7108 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3966    0.7470    1.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0312    1.5794    0.7977 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8055    2.9625    0.3989 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9517    3.7209    1.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.7855    0.7811 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605    3.0186    2.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707    3.7300    3.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6155    3.0194    4.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792    1.6310    4.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5874    0.9465    3.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2811    1.6702    2.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8020   -0.6950   -1.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5136    0.5067   -1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6485   -0.3209   -0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6574    2.2974    0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9960    0.0441   -0.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5858    0.8419    0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2751    1.9996   -2.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5238    3.5519   -3.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7000    4.4903   -3.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6034    3.8802   -0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8568    0.9521    2.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1654   -0.3375    1.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1418    4.8204    3.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8858    3.5503    5.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641    1.0918    5.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9114   -0.0907    3.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  2  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  0  0  0  0
 23 24  2  0  0  0  0
 23 40  1  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
 25 26  2  0  0  0  0
 25 42  1  0  0  0  0
 26 27  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-01-10, 1948👍, 0💬