Molecule FYI-1005769

A

Molecule Summary:

ID: FYI-1005769
Names:
InChIKey: UNSIUCFBWITRMP-UHFFFAOYSA-N
SMILES: CC4CCN(S(=O)(=O)c3ccc(C(=O)Nc2nnc(c1ccc(C(F)(F)F)cc1)o2)cc3)CC4

Received at FYIcenter.com on: 2023-11-13

Molecule ID: FYI-1005769 Edit

Molecule Structure InChIKey: UNSIUCFBWITRMP-UHFFFAOYSA-N

Molecule Structure SMILES String: CC4CCN(S(=O)(=O)c3ccc(C(=O)Nc2nnc(c1ccc(C(F)(F)F)cc1)o2)cc3)CC4

Download SDF Download SVG Structure in 2D SDF:

FYI-1005769
FYIcenter.com

 34 37  0  0  0  0  0  0  0  0999 V2000
   13.0470    9.6659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3470   10.8783    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.1346   10.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9222   10.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7098   10.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7098    8.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4974    8.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2849    8.7783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0725    8.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    8.6477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8567    7.6073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5567    6.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9873    5.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5950    4.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0255    3.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8485    2.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5580    0.7096    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7096    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8485    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408    2.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8102    3.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9261    6.6859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4974    6.6783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9222    8.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1346    8.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3470   12.2783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5595   12.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5595   14.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3470   15.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3470   16.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1346   14.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1346   12.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7470   10.8783    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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  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 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 17  1  0  0  0  0
 21 16  1  0  0  0  0
 22 21  2  0  0  0  0
 22 13  1  0  0  0  0
 23 12  1  0  0  0  0
 23  9  1  0  0  0  0
 24  7  2  0  0  0  0
 25  6  1  0  0  0  0
 26 25  2  0  0  0  0
 26  3  1  0  0  0  0
 27  2  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 30  1  0  0  0  0
 33 32  1  0  0  0  0
 33 27  1  0  0  0  0
 34  2  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005769-3D
FYIcenter.com

 55 58  0     0  0  0  0  0  0999 V2000
    5.7871    0.9602   -1.8346 S   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8783    0.7892    0.4672 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8697    2.6726    0.8712 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1439    2.0098   -1.1756 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4647    0.1011   -2.7810 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4515    2.3260   -2.1731 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7990   -2.9959    0.2561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7427   -0.5169   -0.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6523    0.9517   -0.3548 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4356   -1.0555   -0.2093 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2042   -2.6024    0.5334 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719   -2.4569    0.6725 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5429    0.6911    2.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9820   -0.2886    1.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1916    2.0497    1.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9296   -0.4001    0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1512    1.9019    0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6297    0.8429    3.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3054    0.1454   -1.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2075   -1.2431   -1.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2316    0.8899   -0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0357   -1.8870   -1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0597    0.2459   -0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618   -1.1425   -0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7401   -1.8143   -0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7624   -1.4460    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0919   -0.5251    0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8413   -1.2248    0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5243    0.8361    0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2713   -1.1726    0.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1287    0.8030   -0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4875   -0.4920    0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3449    1.4836   -0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8249    1.5635    0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6455    0.2886    2.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1629   -1.2795    1.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9301    0.0481    0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0970    2.5129    1.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8086    2.7271    2.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3104   -1.0673   -0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0193   -0.8340    0.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2108    1.5395    1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9774    2.8884    0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5543    1.2428    3.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8604   -0.1239    3.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3038    1.5227    4.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0303   -1.8433   -1.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2902    1.9710   -0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791   -2.9691   -1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2666    0.8643   -0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3932   -0.1075   -0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2661   -2.2072    0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2314    1.3412   -0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3947   -1.0142    0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3642    2.5182   -0.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  9  1  0  0  0  0
  1 19  1  0  0  0  0
  2 34  1  0  0  0  0
  3 34  1  0  0  0  0
  4 34  1  0  0  0  0
  7 25  2  0  0  0  0
  8 26  1  0  0  0  0
  8 28  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 51  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  2  0  0  0  0
 12 28  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  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 47  1  0  0  0  0
 21 23  2  0  0  0  0
 21 48  1  0  0  0  0
 22 24  2  0  0  0  0
 22 49  1  0  0  0  0
 23 24  1  0  0  0  0
 23 50  1  0  0  0  0
 24 25  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 30 32  1  0  0  0  0
 30 52  1  0  0  0  0
 31 33  2  0  0  0  0
 31 53  1  0  0  0  0
 32 54  1  0  0  0  0
 33 55  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-18, 2317👍, 0💬