Molecule FYI-1014792

A

Molecule Summary:

ID: FYI-1014792
Names:
InChIKey: JXNKWGMPBWJMDT-CQSZACIVSA-N
SMILES: C=CC(=O)NCCCC(=O)Nc3ccc2c(=O)n([C@@H]1CCC(=O)NC1=O)c(=O)c2c3

Received at FYIcenter.com on: 2025-05-24

Molecule ID: FYI-1014792 Edit

Molecule Structure InChIKey: JXNKWGMPBWJMDT-CQSZACIVSA-N

Molecule Structure SMILES String: C=CC(=O)NCCCC(=O)Nc3ccc2c(=O)n([C@@H]1CCC(=O)NC1=O)c(=O)c2c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1014792
FYIcenter.com

 30 32  0  0  0  0  0  0  0  0999 V2000
   12.1244    3.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    3.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    1.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    1.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    3.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6683    1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4912    2.4642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6683    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1011    4.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1009    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8912    2.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5912    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9912    1.2515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6912    2.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9912    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5912    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0912    2.4640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8912    0.0392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    3.8642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.7642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.1642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.2642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  7 11  2  0  0  0  0
 12  8  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 15 18  2  0  0  0  0
 13 19  2  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014792-3D
FYIcenter.com

 50 52  0  0  1  0  0  0  0  0999 V2000
    3.5798   -2.8791    1.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7196   -2.2952    0.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3627   -1.2783    1.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8851   -0.9209    2.9239 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5376   -0.7962    1.3385 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3267    0.1801    2.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8861    1.6128    1.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7174    2.6400    2.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1702    2.5704    2.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4520    2.2549    0.9461 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0834    2.8552    3.1052 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4911    2.7872    2.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0977    2.7815    1.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4702    2.6031    1.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2205    2.4603    2.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6494    2.2253    2.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4060    2.0176    1.8535 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9115    2.2216    4.1231 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2491    1.9666    4.6387 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5911    0.5007    4.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0080   -0.0179    6.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3410    0.8821    7.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3434    0.4710    8.5058 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6066    2.1987    7.0674 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5184    2.8433    5.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5624    4.0704    5.7897 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7537    2.2891    4.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6016    2.1727    6.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6598    2.5063    3.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2964    2.6861    4.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0950   -3.6294    0.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1057   -2.6192    2.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1895   -2.5609    0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8618   -1.0966    0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8262    1.7431    1.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9712    1.7925    0.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6113    2.4781    3.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3593    3.6498    2.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7272    2.9465    4.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9172    2.5688    0.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9508    2.3165    3.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6850    0.4082    4.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2648   -0.1250    4.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4287   -1.0097    6.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9217   -0.1232    6.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7286    2.7959    7.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8872    2.7046    5.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
  2 33  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8  9  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 41  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  2  0  0  0  0
 13 14  2  0  0  0  0
 13 42  1  0  0  0  0
 14 15  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  2  0  0  0  0
 16 17  2  0  0  0  0
 16 18  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
 19 25  1  0  0  0  0
 19 44  1  6  0  0  0
 20 21  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 49  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 50  1  0  0  0  0
M  END
$$$$

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