Molecule FYI-1013438

A

Molecule Summary:

ID: FYI-1013438
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-1013438 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-1013438
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-1013438-3D
FYIcenter.com

 37 39  0  0  0  0  0  0  0  0999 V2000
    1.7597    0.6460   -0.9229 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4420    0.0052   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0911    0.7063    1.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0354    1.3882    1.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1444    0.3879    2.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5043   -0.8462    2.8743 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4442   -1.5195    3.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4553   -2.8657    3.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6933   -3.4246    4.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8466   -2.6623    4.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8809   -1.3227    4.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220   -0.7712    3.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4535    0.8229    3.0393 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7010   -1.3548   -0.1819 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2977   -2.2396   -1.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8177   -1.8111   -2.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3853   -2.7354   -3.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368   -4.1079   -3.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8346   -5.1426   -4.3756 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9526   -4.5720   -1.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0820   -6.0280   -1.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5761   -6.9292   -2.4349 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3870   -6.3851   -1.3745 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4685   -6.3041   -0.3661 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3901   -3.6172   -0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7731    1.4585    0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7026    0.0145    1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4412    2.0817    1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5372    1.9848    2.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3578   -3.4552    3.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6823   -4.4649    4.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7349   -3.1129    5.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7819   -0.7286    4.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0618   -1.7736    0.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7672   -0.7576   -2.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990   -2.3659   -4.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7871   -3.9760   -0.0172 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, 1213👍, 0💬