Molecule FYI-1013463

A

Molecule Summary:

ID: FYI-1013463
Names:
InChIKey: PBQNXRPCQVGFSV-UHFFFAOYSA-N
SMILES: CS(=O)(=O)c3ccc(NC(=O)CCc2nc1ccccc1s2)cc3

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

Molecule ID: FYI-1013463 Edit

Molecule Structure InChIKey: PBQNXRPCQVGFSV-UHFFFAOYSA-N

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

Download SDF Download SVG Structure in 2D SDF:

FYI-1013463
FYIcenter.com

 24 26  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 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.7152    4.4835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2276    6.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3152    6.9083    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  2  0  0  0  0
 10  8  1  0  0  0  0
 11  8  2  0  0  0  0
 12  7  1  0  0  0  0
 13 12  2  0  0  0  0
 13  4  1  0  0  0  0
 14  2  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  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  2  0  0  0  0
 23 18  1  0  0  0  0
 24 23  1  0  0  0  0
 24 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013463-3D
FYIcenter.com

 40 42  0  0  0  0  0  0  0  0999 V2000
    1.4837   -0.5662   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1908   -0.0942    0.0363 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2856    1.1004    0.8518 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9661   -1.2777    0.3596 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5846    0.3675   -1.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3648    1.6787   -2.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7030    2.0514   -3.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2727    1.1257   -4.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6548    1.4249   -5.5563 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5726    2.6398   -6.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1469    3.6930   -5.7412 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0572    2.5849   -7.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5692    2.5113   -7.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2222    1.1883   -7.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6557    0.0898   -6.9998 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6425   -0.8667   -6.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4510   -2.1543   -6.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5588   -2.9739   -5.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8490   -2.5416   -6.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0619   -1.2921   -6.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9503   -0.4740   -7.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9244    1.0955   -7.7164 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4982   -0.1850   -3.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1615   -0.5689   -2.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1530   -0.8234    0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3864   -1.4342   -0.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8976    0.2740   -0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9469    2.4248   -1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5263    3.0824   -3.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1086    0.6708   -6.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7310    3.5292   -8.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5430    1.7828   -8.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0201    3.2673   -7.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8246    2.7849   -8.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4516   -2.5064   -5.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4125   -3.9546   -5.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7023   -3.1772   -5.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0667   -0.9509   -7.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9539   -0.9186   -4.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3626   -1.5850   -2.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  2  0  0  0  0
  6  7  2  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  2  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  2  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-01-07, 378👍, 0💬