Molecule FYI-1002545

A

Molecule Summary:

ID: FYI-1002545
Names:
InChIKey: BPHRUNSKGVYWKS-UHFFFAOYSA-N
SMILES: Cn3ccc(NC(=O)c1ccccc1NC(=O)c2ccsc2)n3

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

Molecule ID: FYI-1002545 Edit

Molecule Structure InChIKey: BPHRUNSKGVYWKS-UHFFFAOYSA-N

Molecule Structure SMILES String: Cn3ccc(NC(=O)c1ccccc1NC(=O)c2ccsc2)n3

Download SDF Download SVG Structure in 2D SDF:

FYI-1002545
FYIcenter.com

 23 25  0  0  0  0  0  0  0  0999 V2000
    9.6702    6.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    7.0544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    8.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    7.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    6.0140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.8834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.9834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.2125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    2.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  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  2  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  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 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 23 19  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002545-3D
FYIcenter.com

 37 39  0     0  0  0  0  0  0999 V2000
   -0.9114    5.1627    0.5912 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6540   -2.3318    1.7405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3566    1.5439   -0.5276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4600    0.2688    0.0234 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1238   -1.2372   -0.2813 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3911   -0.0894   -0.5288 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1699   -0.2195   -1.0748 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0766   -2.1247    0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9151   -1.0480   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -1.9205    0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5534   -3.4304    0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2305   -1.2769   -0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4856   -0.8759   -0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8688   -3.6593   -0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7074   -2.5827   -0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1801    1.4492   -0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2636   -1.1625    1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4220    2.7073    0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4997   -0.6375    0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4361    0.5832   -1.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103    2.8553   -0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0356    3.8854    0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4013    4.1407    0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9106   -4.2793    0.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9439   -0.5052   -0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4969    0.3691    0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7239   -0.9482   -1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2399   -4.6760   -0.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7310   -2.7627   -0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0006   -1.6729    1.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4215   -0.6107    1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3521    0.5939   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1101    1.6065   -1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6041    0.0409   -2.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6832    2.0749   -0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0884    4.0671    0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4098    4.5290    0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2 10  2  0  0  0  0
  3 16  2  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  4 26  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-13, 1317👍, 0💬