Molecule FYI-1016359

A

Molecule Summary:

ID: FYI-1016359
Names:
InChIKey: ACEGEMCUTYJQLC-UHFFFAOYSA-N
SMILES: Nc4nc3ccc(OCc1nnc(S)n1c2ccc(Cl)cc2)cc3s[nH]4

Received at FYIcenter.com on: 2025-12-09

Molecule ID: FYI-1016359 Edit

Molecule Structure InChIKey: ACEGEMCUTYJQLC-UHFFFAOYSA-N

Molecule Structure SMILES String: Nc4nc3ccc(OCc1nnc(S)n1c2ccc(Cl)cc2)cc3s[nH]4

Download SDF Download SVG Structure in 2D SDF:

FYI-1016359
FYIcenter.com

 26 29  0  0  0  0  0  0  0  0999 V2000
    5.8532    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8532    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0656    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0656    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7029    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    6.2923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.3305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1305    7.8623    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    7.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4413    6.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4816    7.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1905    9.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8590    9.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8187    8.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2309   10.0395    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  3 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 14 18  2  0  0  0  0
 14 15  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 20 21  2  0  0  0  0
 23 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1016359-3D
FYIcenter.com

 39 42  0  0  0  0  0  0  0  0999 V2000
    1.2087    0.0564    0.1332 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5708    0.0562    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1914    1.1894    0.0806 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5965    1.2034    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2290    2.4516   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6261    2.5663   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4155    1.4201   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7802    1.3763   -0.1051 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5051    2.6047    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9678    2.2692    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4454    1.0367    0.0769 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8012    1.0860   -0.0116 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1514    2.3461   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8140    2.8249    0.0311 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0341    3.1747   -0.0533 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9845    4.6054   -0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9431    5.3198   -0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9244    6.7192   -0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9314    7.4189   -0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    9.1369   -0.2862 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9627    6.7284    0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9924    5.3298    0.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7931    0.1682   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3943    0.0507   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760   -1.5804    0.0038 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0612   -1.2100   -0.0907 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8597    1.0088    0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7458   -0.5484   -0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6153    3.3503    0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0534    3.5623   -0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2199    3.0750    0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2861    3.2516   -0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3271    1.5859   -0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7109    4.8228   -1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6879    7.2521   -1.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1904    7.2759    1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2609    4.8558    1.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4142   -0.7256   -0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180   -1.9295    0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  2  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 24  2  0  0  0  0
  5  6  2  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  2  0  0  0  0
 17 18  2  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 39  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-12-09, 1077👍, 0💬