Molecule FYI-1013371

A

Molecule Summary:

ID: FYI-1013371
Names:
InChIKey: UNJYRSQXEQDWTI-UHFFFAOYSA-N
SMILES: O=C(CCc2cc1ccccc1[nH]2)Nc3cccc(C(F)(F)F)c3

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

Molecule ID: FYI-1013371 Edit

Molecule Structure InChIKey: UNJYRSQXEQDWTI-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(CCc2cc1ccccc1[nH]2)Nc3cccc(C(F)(F)F)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1013371
FYIcenter.com

 24 26  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
   14.0152    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7152    4.1083    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2276    2.1959    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3152    1.6835    0.0000 F   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
   11.5904    5.6959    0.0000 C   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 C   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 N   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  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11  6  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 13  4  1  0  0  0  0
 14  2  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
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 23 18  1  0  0  0  0
 24 23  1  0  0  0  0
 24 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013371-3D
FYIcenter.com

 39 41  0  0  0  0  0  0  0  0999 V2000
    1.1311    0.6175    0.3061 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    0.0723    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9324   -0.6482    1.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9497   -1.1039    2.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6542   -1.7805    3.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9810   -3.1086    3.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507   -3.2269    4.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2105   -4.3052    5.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8161   -4.0684    6.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8659   -2.7811    7.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3125   -1.6950    6.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115   -1.9499    5.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0897   -1.0944    4.5650 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9428    0.0871   -1.0649 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5880    0.7257   -2.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4175    1.4676   -2.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1056    2.0521   -3.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9771    1.9260   -4.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1808    1.2250   -4.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1677    1.1558   -5.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534    1.8000   -6.8661 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3685    1.7120   -5.4163 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4413   -0.1229   -6.1242 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4690    0.6149   -3.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633    0.0505    1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4821   -1.5094    0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215   -1.7989    1.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3688   -0.2557    2.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7612   -3.9146    2.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1734   -5.3109    5.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2502   -4.8982    7.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3406   -2.6182    8.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3502   -0.6954    7.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9712   -0.1026    4.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -0.4414   -1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125    1.6162   -1.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800    2.6126   -3.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7171    2.3891   -5.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4007    0.0587   -3.2625 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 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  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
  6 29  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
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  2  0  0  0  0
 16 17  2  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  2  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 24 39  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-12-18, 1183👍, 0💬