Molecule FYI-1003903

A

Molecule Summary:

ID: FYI-1003903
Names:
InChIKey: SSQVBKPXYSIQEJ-UHFFFAOYSA-N
SMILES: CCc4nc(C(N)=O)c(Nc3ccc(N2CCC(N1CCN(C)C(C#CC(=O)OC)C1)CC2)c(OC)c3)nc4NC5CCOCC5

Received at FYIcenter.com on: 2023-08-04

Molecule ID: FYI-1003903 Edit

Molecule Structure InChIKey: SSQVBKPXYSIQEJ-UHFFFAOYSA-N

Molecule Structure SMILES String: CCc4nc(C(N)=O)c(Nc3ccc(N2CCC(N1CCN(C)C(C#CC(=O)OC)C1)CC2)c(OC)c3)nc4NC5CCOCC5

Download SDF Download SVG Structure in 2D SDF:

FYI-1003903
FYIcenter.com

 46 50  0  0  0  0  0  0  0  0999 V2000
   10.9105   20.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9105   18.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6980   18.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6980   16.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4853   16.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2726   16.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2726   18.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4853   18.9005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0600   18.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8474   18.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0600   20.3006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0600   16.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0600   14.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8474   13.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8474   12.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0600   11.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2726   12.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2726   13.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0600   10.4992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8474    9.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8474    8.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0600    7.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2726    8.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2726    9.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0600    6.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8474    5.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8474    4.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0600    3.4986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2726    4.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2726    5.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0600    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6349   11.8994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6349   10.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9105   16.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9105   14.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1233   13.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1233   12.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9105   11.8994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6980   12.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6980   13.9998    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
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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  9  1  0  0  0  0
 12  6  1  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  2  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  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 22  1  0  0  0  0
 24 23  1  0  0  0  0
 24 19  1  0  0  0  0
 25 22  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
 30 25  1  0  0  0  0
 31 28  1  0  0  0  0
 32 15  1  0  0  0  0
 33 32  1  0  0  0  0
 34  4  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 40 35  1  0  0  0  0
 27 41  1  0  0  0  0
 41 42  3  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003903-3D
FYIcenter.com

 92 96  0  0  1  0  0  0  0  0999 V2000
    3.0514   -1.7572   -0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787   -0.2414   -0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0144    0.5011   -1.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5110   -0.2706   -2.4382 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8235    0.4021   -3.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3236   -0.3789   -4.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3493   -1.7492   -4.5962 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7022    0.1582   -5.7713 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5783    1.7643   -3.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2421    2.2169   -4.9527 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0741    3.5358   -5.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7415    4.5400   -4.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7442    5.7887   -5.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0645    6.0770   -6.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0789    7.3926   -6.8433 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0884    8.3570   -5.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4009    9.5650   -6.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0533   10.0724   -7.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1988   11.0086   -7.5092 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.2014   11.9114   -6.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9997   12.8789   -6.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7595   13.6445   -7.5026 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7120   14.7740   -7.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7986   12.7143   -8.6965 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7445   13.6551   -9.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6981   14.4621  -10.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5826   15.3480  -12.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5449   15.4260  -12.6822 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7292   16.0376  -12.2735 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6375   16.9304  -13.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0976   11.8797   -8.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4016    8.9656   -8.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9964    7.7309   -7.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3701    5.0501   -7.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7264    5.0451   -8.2952 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0529    6.2019   -8.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3712    3.7881   -6.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3053    2.5634   -2.5195 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0598    1.9316   -1.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8554    2.6061   -0.1190 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8761    4.0963    0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2556    4.7257   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1294    4.5063    1.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5983    5.2226    2.2251 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3054    4.7695    2.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3191    4.5827    1.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1982   -2.1763   -0.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9679   -2.2181   -0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9457   -2.0458   -1.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3219   -0.0174    0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0672    0.1350   -0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1405   -2.1244   -3.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7463   -2.3205   -5.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8255    1.7454   -5.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2991    4.3671   -3.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3076    6.5396   -4.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1014    8.5786   -5.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4892    8.0022   -4.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3038   10.3091   -5.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3725    9.2737   -6.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1933   10.5670   -8.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1312   12.4972   -6.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2740   11.3377   -5.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1479   13.5760   -5.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0815   12.3474   -6.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5776   15.4198   -6.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388   15.4408   -8.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7609   14.4612   -7.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8591   12.1619   -8.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6129   17.4071  -13.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8953   17.7099  -13.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3922   16.3869  -14.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9850   12.5255   -8.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1466   11.3011   -9.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0635    9.2872   -9.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4650    8.7339   -9.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0044    7.9367   -7.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0827    6.9291   -8.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7776    6.0435   -9.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6895    7.0650   -8.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1489    6.4016   -8.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8226    2.9833   -7.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9931    2.2358    0.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1969    4.5065   -0.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1024    5.8165   -0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7545    4.3877   -1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1281    4.9189    0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2495    3.4464    1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9159    5.5496    3.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4026    3.8717    3.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9376    5.6005    1.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4545    4.0057    1.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  2  3  1  0  0  0  0
  2 50  1  0  0  0  0
  2 51  1  0  0  0  0
  3  4  1  0  0  0  0
  3 39  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 52  1  0  0  0  0
  7 53  1  0  0  0  0
  9 10  1  0  0  0  0
  9 38  2  0  0  0  0
 10 11  1  0  0  0  0
 10 54  1  0  0  0  0
 11 12  1  0  0  0  0
 11 37  2  0  0  0  0
 12 13  2  0  0  0  0
 12 55  1  0  0  0  0
 13 14  1  0  0  0  0
 13 56  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  2  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 17 18  1  0  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 18 61  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 21 22  1  0  0  0  0
 21 64  1  0  0  0  0
 21 65  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 24 25  1  0  0  0  0
 24 31  1  0  0  0  0
 24 69  1  0  0  0  0
 25 26  3  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 32 33  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
 33 77  1  0  0  0  0
 33 78  1  0  0  0  0
 34 35  1  0  0  0  0
 34 37  1  0  0  0  0
 35 36  1  0  0  0  0
 36 79  1  0  0  0  0
 36 80  1  0  0  0  0
 36 81  1  0  0  0  0
 37 82  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 83  1  0  0  0  0
 41 42  1  0  0  0  0
 41 46  1  0  0  0  0
 41 84  1  0  0  0  0
 42 43  1  0  0  0  0
 42 85  1  0  0  0  0
 42 86  1  0  0  0  0
 43 44  1  0  0  0  0
 43 87  1  0  0  0  0
 43 88  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 89  1  0  0  0  0
 45 90  1  0  0  0  0
 46 91  1  0  0  0  0
 46 92  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-09, 1504👍, 0💬