Molecule FYI-1004580

A

Molecule Summary:

ID: FYI-1004580
Names:
InChIKey: UOOFJCQYBPCUPF-UHFFFAOYSA-N
SMILES: Cc2cc(/C(N)=N/OC(=O)Nc1ccc(C(F)(F)F)cc1)no2

Received at FYIcenter.com on: 2023-09-14

Molecule ID: FYI-1004580 Edit

Molecule Structure InChIKey: UOOFJCQYBPCUPF-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc2cc(/C(N)=N/OC(=O)Nc1ccc(C(F)(F)F)cc1)no2

Download SDF Download SVG Structure in 2D SDF:

FYI-1004580
FYIcenter.com

 23 24  0  0  0  0  0  0  0  0999 V2000
    7.0655    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7029    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9153    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8277    2.4248    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.3402    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4277    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9153    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7029    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    3.8818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    1.9201    0.0000 C   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  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  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  2  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  2  0  0  0  0
 23 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004580-3D
FYIcenter.com

 34 35  0  0  0  0  0  0  0  0999 V2000
   -0.7955   -0.7621   -5.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3150   -0.8482   -4.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9015   -1.8467   -3.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2023   -1.2513   -2.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8753   -1.8835   -1.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0534   -1.0628    0.0021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2014   -3.1254   -1.2210 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8938   -3.6306   -0.1024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4895   -4.9340    0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3135   -5.2427    0.2291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5743   -5.7813    0.0068 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5282   -7.1898    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4278   -7.9010    0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3942   -9.2968    0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4658  -10.0150   -0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3996  -11.5180   -0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2244  -12.0492    0.2358 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3798  -12.1446    0.5009 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5363  -11.9425   -1.4931 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5908   -9.3046   -0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6251   -7.9046   -0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7806    0.0265   -2.1855 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2338    0.2740   -3.4363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9038   -1.7213   -6.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2652   -0.4956   -5.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3446   -0.0077   -6.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1081   -2.8595   -3.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4524   -0.2403    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0767   -1.5477    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4261   -5.3344   -0.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5705   -7.3943    0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5114   -9.8151    0.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4426   -9.8393   -0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5072   -7.3862   -0.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  2  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4 22  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  2  0  0  0  0
 13 14  2  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-23, 718👍, 0💬