Molecule FYI-1003915

A

Molecule Summary:

ID: FYI-1003915
Names:
InChIKey: QHULTGUKXDQZPZ-XZYGTATASA-N
SMILES: CCc4nc(C(N)=O)c(Nc3ccc(N2CCC(N1CCN(C)C(/C=N/C(=O)CCl)C1)CC2)c(OC)c3)nc4NC5CCOCC5

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

Molecule ID: FYI-1003915 Edit

Molecule Structure InChIKey: QHULTGUKXDQZPZ-XZYGTATASA-N

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

Download SDF Download SVG Structure in 2D SDF:

FYI-1003915
FYIcenter.com

 46 50  0  0  0  0  0  0  0  0999 V2000
    1.2124   18.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   16.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   16.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   14.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   14.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   14.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   16.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   16.8002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   16.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   16.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   18.2002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   14.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   11.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   10.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    9.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   14.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   10.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   11.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 Cl  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  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 44 46  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003915-3D
FYIcenter.com

 92 96  0  0  1  0  0  0  0  0999 V2000
    5.2552   -6.1447   -4.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7435   -4.8215   -3.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6591   -4.8220   -2.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5025   -5.3182   -1.6316 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3348   -5.2184   -0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0129   -5.7005    0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884   -6.4842   -0.6326 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5835   -5.4077    1.3382 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3101   -4.6867    0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1559   -4.6257    1.9600 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0024   -5.1376    2.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9702   -4.6049    4.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8742   -5.0445    5.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8595   -6.0326    4.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8267   -6.3095    5.9493 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2425   -5.1837    6.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6831   -5.4447    7.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8673   -6.7643    8.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5785   -6.6114    9.4719 N   0  0  3  0  0  0  0  0  0  0  0  0
   10.5133   -5.6588   10.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9601   -6.1746   10.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0037   -7.4481   11.1234 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3860   -7.9237   11.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1226   -8.4317   10.4442 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.0408   -9.6905   11.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4729  -10.8100   10.7997 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4047  -11.9195   11.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9940  -11.9013   12.7748 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8965  -13.1690   10.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8894  -14.5972   11.9543 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6819   -7.8793   10.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0855   -7.9000    7.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6823   -7.5268    6.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8271   -6.6242    3.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5230   -7.6959    3.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8290   -7.9594    3.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409   -6.1366    2.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4894   -4.2482    0.0497 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6653   -4.2880   -1.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8103   -3.7238   -1.8296 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6989   -2.8738   -1.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0993   -1.7072   -1.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4282   -1.0480   -1.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4266   -2.0391   -1.3857 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1274   -2.8254   -0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8896   -3.6772   -0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0642   -6.2077   -5.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651   -6.9990   -3.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3337   -6.2407   -4.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7337   -4.6467   -4.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3516   -3.9899   -3.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6291   -6.6488   -1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3718   -6.8068   -0.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215   -4.3604    2.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2664   -3.8138    4.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7995   -4.5723    6.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5902   -5.0840    7.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124   -4.2330    6.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0550   -4.5643    7.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2938   -5.5121    6.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9282   -7.0290    7.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0791   -5.4116   11.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5680   -4.6983    9.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5018   -5.4105   10.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4751   -6.2764    9.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0382   -7.1366   11.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7916   -8.2478   10.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4581   -8.7587   11.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5423   -8.7002    9.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6298   -9.5869   12.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9220  -13.0091   10.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2470  -13.3720   10.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2448   -7.6859   11.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0299   -8.6567    9.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0195   -8.8206    7.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7166   -8.1777    6.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9904   -7.3632    7.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764   -8.3590    6.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2309   -8.7659    3.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8235   -8.3676    4.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4901   -7.0937    3.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9955   -6.5779    1.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2982   -4.3548   -2.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1674   -2.4331   -0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3028   -0.9515   -1.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1624   -2.0705   -2.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3425   -0.4103   -0.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7445   -0.4210   -2.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0151   -2.1717    0.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9926   -3.4706   -0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6089   -4.1734    0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1537   -4.4769   -1.1781 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  2  0  0  0  0
 25 70  1  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
 29 71  1  0  0  0  0
 29 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, 2477👍, 0💬