Molecule FYI-1002574

A

Molecule Summary:

ID: FYI-1002574
Names:
InChIKey: CBKVPMRERDJCBM-UHFFFAOYSA-N
SMILES: O=C(Nc1ccc(N(=O)=O)cc1)c2ccccc2NC(=O)c3ccccc3F

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

Molecule ID: FYI-1002574 Edit

Molecule Structure InChIKey: CBKVPMRERDJCBM-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(Nc1ccc(N(=O)=O)cc1)c2ccccc2NC(=O)c3ccccc3F

Download SDF Download SVG Structure in 2D SDF:

FYI-1002574
FYIcenter.com

 28 30  0  0  0  0  0  0  0  0999 V2000
    8.4871   10.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   11.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   10.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    9.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    8.4001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    9.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   10.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    9.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.3000    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  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  2  0  0  0  0
 15 10  1  0  0  0  0
 16 13  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  2  0  0  0  0
 19  4  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 20  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
 28 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002574-3D
FYIcenter.com

 42 44  0     0  0  0  0  0  0999 V2000
   -0.6868   -1.5702   -0.6192 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2329    1.5965    1.9109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4498   -0.3614   -0.5992 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4186   -1.2048    1.1049 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.6395   -1.0238   -1.0716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2833    0.2865    0.0423 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9324    1.5615   -0.3285 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9815   -0.8517   -0.0172 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2229    2.4570    0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3377    1.6824   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0385    1.8445    0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3013    3.8486    0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5307    2.2996   -0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2090    0.9526   -0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3054   -0.6250   -0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9469   -2.0571   -0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4943    4.4656   -0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6090    3.6912   -0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6966    0.5624    0.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9394    0.7608   -1.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7030   -0.2391   -0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9533   -0.0380    1.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1961    0.1604   -1.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6394   -2.4478   -0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9363   -2.9493    0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3063   -3.7924   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6029   -4.2938    0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2881   -4.7154    0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3927   -0.0961    0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4398    4.4636    0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4393    1.7792   -0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6366    1.8178   -1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5553    5.5491   -0.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5372    4.1732   -0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1788    0.6826    1.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5529    1.0681   -2.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3174   -0.3372    2.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7517    0.0194   -2.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9635   -2.6370    0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822   -4.1202   -0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3669   -5.0124    0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0284   -5.7622    0.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 29  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 32  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 12 17  1  0  0  0  0
 12 30  1  0  0  0  0
 13 18  1  0  0  0  0
 13 31  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  2  0  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 22  1  0  0  0  0
 19 35  1  0  0  0  0
 20 23  2  0  0  0  0
 20 36  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 39  1  0  0  0  0
 26 28  1  0  0  0  0
 26 40  1  0  0  0  0
 27 28  2  0  0  0  0
 27 41  1  0  0  0  0
 28 42  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-25, 2784👍, 0💬