Molecule FYI-1002856

A

Molecule Summary:

ID: FYI-1002856
Names:
InChIKey: AGQYRESFJMYAJP-UHFFFAOYSA-N
SMILES: NS(=O)(=O)c3cc(C(=O)NCc1ccccc1)c(NCc2ccccc2)cc3Cl

Received at FYIcenter.com on: 2023-04-24

Molecule ID: FYI-1002856 Edit

Molecule Structure InChIKey: AGQYRESFJMYAJP-UHFFFAOYSA-N

Molecule Structure SMILES String: NS(=O)(=O)c3cc(C(=O)NCc1ccccc1)c(NCc2ccccc2)cc3Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1002856
FYIcenter.com

 29 31  0  0  0  0  0  0  0  0999 V2000
   10.9119    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995    3.6876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 Cl  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
    1.2124    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
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  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 10  1  0  0  0  0
 12  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  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
 20 15  2  0  0  0  0
 21 12  2  0  0  0  0
 22 21  1  0  0  0  0
 22  5  2  0  0  0  0
 23 22  1  0  0  0  0
 11 24  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002856-3D
FYIcenter.com

 49 51  0     0  0  0  0  0  0999 V2000
    4.6415    2.7343   -0.0954 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6538   -0.3366   -0.0242 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6929   -2.5453    1.0057 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7828   -1.6826   -0.5594 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3985    0.7594   -0.6231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1506    0.9913   -0.0181 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1887   -1.8556   -1.0250 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9753   -0.3722    1.6523 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2261    0.6744   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6554   -0.6525    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9542    0.0903   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0193   -0.9445    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6360    2.3349   -0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1610    1.7093   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5250    1.4173   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7039   -1.7560    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1388    2.3536   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2048   -2.8787   -1.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4829   -2.4153   -0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8739    2.3212   -1.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7977    2.4036    1.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7127   -2.6622    0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4389   -1.7388   -1.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2681    2.3385   -1.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1919    2.4210    1.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9270    2.3882    0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8985   -2.2324    1.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6247   -1.3090   -0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8543   -1.5556    0.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3394   -1.9831    0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8111    0.2230    0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2552    2.9122    0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3051    2.8519   -0.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582    2.7523   -0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8478   -3.8014   -0.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3597   -3.0952   -2.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1365   -1.1702   -1.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3724    2.2787   -2.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2365    2.4263    2.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9795   -3.1915    1.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2707   -1.5382   -2.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -1.2886    2.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5546    0.3807    2.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8406    2.3108   -2.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7052    2.4579    2.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0125    2.3995    0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0776   -2.4248    2.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3702   -0.7844   -1.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7773   -1.2202    1.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 16  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 31  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  7 37  1  0  0  0  0
  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 30  1  0  0  0  0
 13 17  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 38  1  0  0  0  0
 21 25  2  0  0  0  0
 21 39  1  0  0  0  0
 22 27  1  0  0  0  0
 22 40  1  0  0  0  0
 23 28  2  0  0  0  0
 23 41  1  0  0  0  0
 24 26  2  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 29  2  0  0  0  0
 27 47  1  0  0  0  0
 28 29  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-09, 2189👍, 0💬