Molecule FYI-1007552

A

Molecule Summary:

ID: FYI-1007552
Names:
InChIKey: XGALLCVXEZPNRQ-UHFFFAOYSA-N
SMILES: COc3cc2ncnc(Nc1ccc(F)c(Cl)c1)c2cc3OCCCN4CCOCC4

Received at FYIcenter.com on: 2024-02-29

Molecule ID: FYI-1007552 Edit

Molecule Structure InChIKey: XGALLCVXEZPNRQ-UHFFFAOYSA-N

Molecule Structure SMILES String: COc3cc2ncnc(Nc1ccc(F)c(Cl)c1)c2cc3OCCCN4CCOCC4

Download SDF Download SVG Structure in 2D SDF:

FYI-1007552
FYIcenter.com

 31 34  0  0  0  0  0  0  0  0999 V2000
    7.2747    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.3000    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
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    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
  2  1  1  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  2  0  0  0  0
  8  3  1  0  0  0  0
  9  7  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
 12  6  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  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
 19 14  1  0  0  0  0
 20 17  1  0  0  0  0
 21 16  1  0  0  0  0
 22  4  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  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
 31 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007552-3D
FYIcenter.com

 55 58  0     0  0  0  0  0  0999 V2000
   -5.7668    0.3787    2.1969 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.5134   -0.4026   -0.5639 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5666    3.9138   -1.2756 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4187    0.9841    0.7617 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1811   -0.9472   -0.1795 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8065    3.1706    0.1093 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1577   -1.2093    0.6057 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5715   -3.9953   -0.7797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6872   -3.3559   -0.2350 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8687    3.4141    1.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5076    3.1433    0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8208    4.1940   -0.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2337    3.3454    0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    2.8996   -0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3035    3.9266   -1.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4679    1.9878   -0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9636   -0.2513    0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1345   -1.7975    0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6085   -0.5330    0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8472   -1.2100   -0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0139   -2.7828   -0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3680   -2.4651   -0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2104   -2.1519    0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5153   -1.0034    0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2453   -4.2162   -0.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9801   -1.2502    0.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3725   -0.4761    1.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0195   -1.3245   -0.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7214   -0.2715    0.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3685   -1.1204   -1.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2195   -0.5937   -0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7519    4.3954    1.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8213    2.6671    1.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5439    2.3423    1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6968    4.0955    1.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6940    5.1941   -0.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7484    4.1848   -1.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3994    4.1553   -0.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9888    3.4868    1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4962    1.9152   -0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5840    2.9357    0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3331    4.7218   -2.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1589    2.9760   -2.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7478    1.7953   -1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4689    1.9703   -0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9409    0.2392    0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0722   -3.2099   -0.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8517   -0.7299    1.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1048   -5.1946   -0.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9838   -0.2245    2.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3750   -1.7226   -1.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0155   -0.9804    0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6482   -0.6707    1.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9378   -2.3207    1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7560   -1.3680   -2.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 31  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 20  1  0  0  0  0
  5 26  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 48  1  0  0  0  0
  8 21  1  0  0  0  0
  8 25  2  0  0  0  0
  9 23  2  0  0  0  0
  9 25  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 15  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 16  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 18 23  1  0  0  0  0
 19 46  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 22 47  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 49  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 29  1  0  0  0  0
 27 50  1  0  0  0  0
 28 30  2  0  0  0  0
 28 51  1  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 30 55  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-03-17, 230👍, 0💬