Molecule FYI-1013462

A

Molecule Summary:

ID: FYI-1013462
Names:
InChIKey: IRGDQSMVXFLINF-UHFFFAOYSA-N
SMILES: CC(=O)c3ccc(NC(=O)CCc2nc1ccccc1s2)cc3

Received at FYIcenter.com on: 2024-12-11

Molecule ID: FYI-1013462 Edit

Molecule Structure InChIKey: IRGDQSMVXFLINF-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(=O)c3ccc(NC(=O)CCc2nc1ccccc1s2)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1013462
FYIcenter.com

 23 25  0  0  0  0  0  0  0  0999 V2000
    7.9531    4.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    2.8959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8028    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8028    4.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0152    5.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2276    4.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0152    7.0959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    5.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    4.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7407    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    3.4653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1695    1.5036    0.0000 S   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  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  8  2  0  0  0  0
 11  7  1  0  0  0  0
 12 11  2  0  0  0  0
 12  4  1  0  0  0  0
 13  2  1  0  0  0  0
 14 13  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  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 17  1  0  0  0  0
 23 22  1  0  0  0  0
 23 15  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013462-3D
FYIcenter.com

 39 41  0     0  0  0  0  0  0999 V2000
    3.5053    0.5117    1.2185 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2970    3.4120   -0.8900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9411   -2.4898    0.1208 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4836    0.4044   -1.1472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1211    1.6810    0.6903 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7913    2.7006   -0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6341    3.3267    0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8707    1.2264   -0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2523   -1.0499    0.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6963   -0.9051   -0.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2849    2.8280    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3135    0.9451    0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260   -2.3124    1.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049   -2.0664   -1.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2395    1.3570   -0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5638   -0.1918    1.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6660   -0.5052    0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4157    0.6319   -0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7401   -0.9168    1.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2282   -3.4454    0.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6749   -3.3263   -0.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8929   -1.2601   -0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1618   -0.5556   -0.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7357    3.1519    0.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6747    2.9793   -1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6537    4.4168    0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7411    3.1194    1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4947    1.3147    1.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9577   -2.4130    2.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9721   -1.9848   -2.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1151    2.2245   -1.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8501   -0.5232    2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1143    0.9672   -1.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9197   -1.7979    1.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4322   -4.4321    0.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4497   -4.2189   -1.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1959   -0.5510   -1.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2040    0.4662   -0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0321   -1.0910   -0.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  2  0  0  0  0
  3 22  2  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 20  1  0  0  0  0
 13 29  1  0  0  0  0
 14 21  1  0  0  0  0
 14 30  1  0  0  0  0
 15 18  1  0  0  0  0
 15 31  1  0  0  0  0
 16 19  2  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 22  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  2  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-01-07, 671👍, 0💬