Molecule FYI-1013437

A

Molecule Summary:

ID: FYI-1013437
Names:
InChIKey: FDQSWACYNIQANK-UHFFFAOYSA-N
SMILES: O=C(CCc2nc1ccccc1s2)Nc3ccc(Cl)c(C(F)(F)F)c3

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

Molecule ID: FYI-1013437 Edit

Molecule Structure InChIKey: FDQSWACYNIQANK-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(CCc2nc1ccccc1s2)Nc3ccc(Cl)c(C(F)(F)F)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1013437
FYIcenter.com

 25 27  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 Cl  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
   11.5904    7.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1904    7.0959    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    8.4959    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    7.0959    0.0000 F   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  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  1  0  0  0  0
 14  9  2  0  0  0  0
 14  4  1  0  0  0  0
 15  2  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 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 24 19  1  0  0  0  0
 25 24  1  0  0  0  0
 25 17  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013437-3D
FYIcenter.com

 37 39  0  0  0  0  0  0  0  0999 V2000
    1.7416    0.6684   -0.8299 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4344    0.0475   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0938    0.7785    1.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0431    1.4752    1.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1630    0.4855    2.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5311   -0.7401    2.9985 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4792   -1.4056    3.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999   -2.7426    4.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6427   -3.2977    4.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8019   -2.5385    4.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8437   -1.2082    4.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6920   -0.6627    3.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346    0.9216    3.1398 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6958   -1.3127   -0.0523 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788   -2.2215   -1.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7812   -1.8212   -2.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3362   -2.7667   -3.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933   -4.1334   -2.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7744   -5.1966   -4.1323 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9270   -4.5699   -1.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0635   -6.0168   -1.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5427   -6.9376   -2.1622 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3712   -6.3714   -1.1470 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4717   -6.2668   -0.1060 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3770   -3.5935   -0.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7675    1.5244    0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7145    0.1035    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4399    2.1518    1.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5484    2.0918    2.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4046   -3.3305    3.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6269   -4.3303    4.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6853   -2.9847    5.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7477   -0.6165    4.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0696   -1.7113    0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7265   -0.7740   -2.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9357   -2.4200   -4.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7886   -3.9306    0.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  2  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  2  0  0  0  0
 16 17  2  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 25 37  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-12-18, 1576👍, 0💬