Molecule FYI-1014799

A

Molecule Summary:

ID: FYI-1014799
Names:
InChIKey: KPMSMZJCXLMOBY-UHFFFAOYSA-N
SMILES: O=C(O)c3cc(NC(=O)CSc1ccccn1)cc(NC(=O)CSc2ccccn2)c3

Received at FYIcenter.com on: 2025-05-26

Molecule ID: FYI-1014799 Edit

Molecule Structure InChIKey: KPMSMZJCXLMOBY-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(O)c3cc(NC(=O)CSc1ccccn1)cc(NC(=O)CSc2ccccn2)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1014799
FYIcenter.com

 31 33  0  0  0  0  0  0  0  0999 V2000
   10.9119   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   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
  7  6  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  1  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
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17 12  1  0  0  0  0
 18  6  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 21  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 30 25  1  0  0  0  0
 31 19  2  0  0  0  0
 31  4  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014799-3D
FYIcenter.com

 49 51  0     0  0  0  0  0  0999 V2000
   -5.3958   -0.5113    0.8647 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4093   -0.4909   -0.8581 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9742    5.2320   -0.7717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9835    2.1702   -0.6156 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9902    2.1763    0.6414 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7800    5.4242    0.6610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3797    0.4635   -0.3787 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3909    0.4671    0.3926 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6877   -2.0994   -0.8690 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7057   -2.0879    0.8642 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1878    1.1622   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1971    1.1639    0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0056    0.4656    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020    3.2554    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1897    2.5571   -0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1954    2.5588    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6653    0.9841   -0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6752    0.9895    0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7112   -0.0964   -0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7240   -0.0894    0.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    4.7095    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5865   -1.7797    0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6034   -1.7592   -0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3401   -2.3684    1.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3585   -2.3387   -1.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2563   -3.3485    1.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2773   -3.3190   -1.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3890   -3.7049   -0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4112   -3.6845    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5887   -3.0563   -1.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6093   -3.0446    1.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0070   -0.6225    0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0907    3.1391   -0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0864    3.1538    0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2931   -0.5505   -0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3070   -0.5470    0.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4942    0.2873   -1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2644   -0.9794   -1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5059    0.2918    1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2794   -0.9768    1.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2342   -2.0878    2.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2516   -2.0510   -2.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9665    6.2129   -0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8658   -3.8339    1.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8880   -3.7974   -1.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0967   -4.4662   -0.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1209   -4.4461    0.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6536   -3.2975   -2.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6752   -3.2932    2.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 22  1  0  0  0  0
  2 20  1  0  0  0  0
  2 23  1  0  0  0  0
  3 21  1  0  0  0  0
  3 43  1  0  0  0  0
  4 17  2  0  0  0  0
  5 18  2  0  0  0  0
  6 21  2  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 35  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  8 36  1  0  0  0  0
  9 22  1  0  0  0  0
  9 30  2  0  0  0  0
 10 23  1  0  0  0  0
 10 31  2  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 32  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 41  1  0  0  0  0
 25 27  1  0  0  0  0
 25 42  1  0  0  0  0
 26 28  2  0  0  0  0
 26 44  1  0  0  0  0
 27 29  2  0  0  0  0
 27 45  1  0  0  0  0
 28 30  1  0  0  0  0
 28 46  1  0  0  0  0
 29 31  1  0  0  0  0
 29 47  1  0  0  0  0
 30 48  1  0  0  0  0
 31 49  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-06-21, 729👍, 0💬