Molecule FYI-1013725

A

Molecule Summary:

ID: FYI-1013725
Names:
InChIKey: ZLWFPIGAYLODCY-KRWDZBQOSA-N
SMILES: O=C(O)C4=C[C@@H](c1ccccc1F)n3ncc(C(=O)Nc2ccccc2F)c3N4

Received at FYIcenter.com on: 2025-01-23

Molecule ID: FYI-1013725 Edit

Molecule Structure InChIKey: ZLWFPIGAYLODCY-KRWDZBQOSA-N

Molecule Structure SMILES String: O=C(O)C4=C[C@@H](c1ccccc1F)n3ncc(C(=O)Nc2ccccc2F)c3N4

Download SDF Download SVG Structure in 2D SDF:

FYI-1013725
FYIcenter.com

 29 32  0  0  1  0  0  0  0  0999 V2000
    8.6391    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5759    1.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9453    0.7493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1433    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0800    3.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6474    4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5841    5.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9536    5.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8903    6.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4577    7.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0883    8.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1515    7.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7822    7.4067    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2781    5.0348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5781    6.2472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2086    5.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    3.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.5639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.7639    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3412    3.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7738    2.6629    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  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  6  0  0  0
  8  7  2  0  0  0  0
  9  8  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
 12  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14  6  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 26 21  1  0  0  0  0
 27 26  1  0  0  0  0
 28 17  2  0  0  0  0
 28 14  1  0  0  0  0
 29 28  1  0  0  0  0
 29  4  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013725-3D
FYIcenter.com

 43 46  0     1  0  0  0  0  0999 V2000
   -4.7284   -1.8954    1.7778 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0052   -2.6557    0.5038 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2183    1.5029   -0.2720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1706    4.2957   -0.3821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4168    4.1747    0.0306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3830   -0.3537    0.7861 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7312    1.8060    0.1307 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9190   -1.5801    1.0938 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1523   -0.5918    0.2246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8124   -0.0159    0.8925 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3983    0.5284    0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5964   -0.8764   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0540    1.4583    0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7766   -0.1788    0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0311    2.2548    0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3945   -1.4696    0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5283   -1.7857    0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3955   -0.7692   -1.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0785    0.3184    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3130    3.6637   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2593   -2.5880   -0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1265   -1.5716   -2.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0585   -2.4811   -1.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5284   -0.3952   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4295   -1.4491    0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9816    0.8555   -0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7840   -1.2523   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3362    1.0525   -0.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2374   -0.0015   -0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0737   -0.2031    1.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0698    1.8309    0.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0361    2.4914   -0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0080   -2.3441    1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6730   -0.0717   -1.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9848   -3.2959   -0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9695   -1.4891   -3.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331   -1.5355    0.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6275   -3.1060   -2.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3475    1.7201   -0.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3192    5.2454   -0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4854   -2.0730   -0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6908    2.0264   -1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2922    0.1518   -0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 25  1  0  0  0  0
  3 19  2  0  0  0  0
  4 20  1  0  0  0  0
  4 40  1  0  0  0  0
  5 20  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 32  1  0  0  0  0
  8 16  2  0  0  0  0
  9 19  1  0  0  0  0
  9 24  1  0  0  0  0
  9 37  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  2  0  0  0  0
 12 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 33  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 34  1  0  0  0  0
 21 23  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  2  0  0  0  0
 22 36  1  0  0  0  0
 23 38  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 39  1  0  0  0  0
 27 29  1  0  0  0  0
 27 41  1  0  0  0  0
 28 29  2  0  0  0  0
 28 42  1  0  0  0  0
 29 43  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-02-16, 1141👍, 0💬