Molecule FYI-1012380

A

Molecule Summary:

ID: FYI-1012380
Names:
InChIKey: JQVNMIXFWKEYQJ-UHFFFAOYSA-N
SMILES: CC3=C(C(=O)Nc1cc(C)cc(C)c1)C(c2ccc(N(C)C)cc2)NC(=O)N3

Received at FYIcenter.com on: 2024-09-01

Molecule ID: FYI-1012380 Edit

Molecule Structure InChIKey: JQVNMIXFWKEYQJ-UHFFFAOYSA-N

Molecule Structure SMILES String: CC3=C(C(=O)Nc1cc(C)cc(C)c1)C(c2ccc(N(C)C)cc2)NC(=O)N3

Download SDF Download SVG Structure in 2D SDF:

FYI-1012380
FYIcenter.com

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 13 17  1  0  0  0  0
  9 18  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 20  1  0  0  0  0
 15 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 21 22  2  0  0  0  0
 25 27  1  0  0  0  0
 23 28  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1012380-3D
FYIcenter.com

 54 56  0     1  0  0  0  0  0999 V2000
   -0.6745    2.6746   -1.3232 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1987    2.1920    0.4690 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4844    1.2990   -0.7588 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0458    2.7291    1.0423 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9453    0.9553    0.2632 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1071   -4.4947    0.1004 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0684    1.0099   -0.9806 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1882    1.9055   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8157   -0.4366   -0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    2.6921    0.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2459    1.8972   -0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4175   -1.2860   -1.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799   -0.9283    0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9881    2.0747    0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3454   -3.1307   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8974    3.5722    1.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1821   -2.6351   -1.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7445   -2.2774    0.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3318    0.6726    0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570   -0.3111    1.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1308    1.3852   -0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2224   -0.5902    0.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4962    1.1059   -0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0420    0.1182    0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297   -5.4943   -0.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6501   -4.9162    1.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8065   -1.6460    1.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3727    1.8631   -1.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8939    1.2347   -2.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1560    0.8380   -1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2828   -0.9131   -2.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2961   -0.2864    1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3853    3.3167    1.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    4.6157    1.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0602    3.2657    2.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1794    3.5352    1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8606   -3.2698   -2.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8933   -2.6333    1.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4252    0.4006    0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2158   -0.8641    1.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    2.1619   -1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1062   -0.1011    0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2561   -5.3022   -1.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257   -6.4947   -0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4909   -5.5218   -1.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4852   -4.9611    2.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1995   -5.9143    1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1183   -4.2410    1.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8398   -1.4056    2.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2429   -1.7407    2.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7947   -2.6113    1.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8914    1.9689   -2.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3264    1.3503   -1.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5830    2.8591   -1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 14  2  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  3 30  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  4 33  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  5 39  1  0  0  0  0
  6 15  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 31  1  0  0  0  0
 13 18  2  0  0  0  0
 13 32  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 40  1  0  0  0  0
 21 23  2  0  0  0  0
 21 41  1  0  0  0  0
 22 24  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-09-28, 1302👍, 0💬