Molecule FYI-1013400

A

Molecule Summary:

ID: FYI-1013400
Names:
InChIKey: VCGHZAQWOILICE-UHFFFAOYSA-N
SMILES: O=C(CCc2nc1ccccc1o2)Nc3ccc(Cl)c(C(F)(F)F)c3

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

Molecule ID: FYI-1013400 Edit

Molecule Structure InChIKey: VCGHZAQWOILICE-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(CCc2nc1ccccc1o2)Nc3ccc(Cl)c(C(F)(F)F)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1013400
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 O   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-1013400-3D
FYIcenter.com

 37 39  0     0  0  0  0  0  0999 V2000
   -6.9548    1.1910    0.1241 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0380   -2.8120   -0.1039 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4973   -1.7101    1.0625 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5304   -1.5904   -1.1085 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3072    0.4004    1.0353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2318    2.3460    0.0368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1340    0.1791   -0.0461 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4254    0.4402   -1.2276 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4354    1.4309   -0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2470    0.4478   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378    0.7525   -0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1145    1.1266   -0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4782   -0.1961    0.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5470   -0.1701   -0.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5292    0.4120   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3974   -0.6666   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7727   -0.4367    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9969    1.7138    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4489   -0.7420    1.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6664   -0.7285   -1.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2601    0.8684    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3721    1.9437    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5590   -1.2948    0.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6679   -1.2894   -0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6909   -1.6156   -0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3389    2.1319   -0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905    2.0392    0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3252   -0.2404    0.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2865   -0.1571   -0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8608   -0.8001   -0.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0046   -1.6784   -0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3757    2.5966    0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3551   -0.7413    2.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -0.7299   -2.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7372    2.9663    0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3545   -1.7384    1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5452   -1.7281   -1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4 25  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 12  2  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 30  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  2  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 17 21  2  0  0  0  0
 17 25  1  0  0  0  0
 18 22  2  0  0  0  0
 18 32  1  0  0  0  0
 19 23  1  0  0  0  0
 19 33  1  0  0  0  0
 20 24  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 22 35  1  0  0  0  0
 23 24  2  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-12-18, 1187👍, 0💬