Molecule FYI-1003901

A

Molecule Summary:

ID: FYI-1003901
Names:
InChIKey: BGMRTOQAAVHUOW-CSKARUKUSA-N
SMILES: CCOC(=O)/C=C/C5CN(C4CCN(c3ccc(Nc2nc(NC1CCOCC1)c(CC)nc2C(N)=O)cc3OC)CC4)CCN5C

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

Molecule ID: FYI-1003901 Edit

Molecule Structure InChIKey: BGMRTOQAAVHUOW-CSKARUKUSA-N

Molecule Structure SMILES String: CCOC(=O)/C=C/C5CN(C4CCN(c3ccc(Nc2nc(NC1CCOCC1)c(CC)nc2C(N)=O)cc3OC)CC4)CCN5C

Download SDF Download SVG Structure in 2D SDF:

FYI-1003901
FYIcenter.com

 47 51  0  0  0  0  0  0  0  0999 V2000
   10.9063   20.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9063   18.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6937   18.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6937   16.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4811   16.0986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2683   16.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2683   18.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4811   18.8992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0556   18.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8429   18.1989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0556   20.2994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0556   16.0986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0556   14.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8429   13.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8429   12.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0556   11.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2683   12.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2683   13.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0556   10.4974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8429    9.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8429    8.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0556    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2683    8.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2683    9.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0556    6.2968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8429    5.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8429    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0556    3.4962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2683    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2683    5.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0556    2.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303   11.8977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303   10.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9063   16.0986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9063   14.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1192   13.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1192   12.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9063   11.8977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6937   12.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6937   13.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    3.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    4.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   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  2  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
 46 47  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003901-3D
FYIcenter.com

 97101  0  0  1  0  0  0  0  0999 V2000
    0.0809   -5.5099    3.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1153   -4.5888    4.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1430   -3.9549    4.8864 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9852   -4.6880    5.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855   -5.5901    6.4207 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3491   -4.2946    5.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4165   -4.8900    5.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8194   -4.5704    5.3747 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4988   -5.8375    4.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7586   -5.4161    4.0940 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.3108   -6.2713    2.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4241   -6.4527    1.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4401   -7.8585    1.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7270   -8.5847    1.1226 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9392   -9.7975    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8624  -10.5434   -0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0491  -11.7863   -0.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2663  -12.3267   -0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5016  -13.5697   -1.6340 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6315  -14.1367   -2.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9957  -13.2920   -3.4631 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1251  -13.7991   -4.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271  -12.9441   -5.3125 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2868  -11.7445   -5.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9692  -10.5312   -4.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6298   -9.2792   -5.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2644   -9.0771   -6.7638 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7134  -10.1389   -7.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0552  -11.4526   -7.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8438  -15.1800   -4.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8242  -15.7440   -5.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6689  -17.2605   -5.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5014  -16.0601   -3.5668 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4109  -15.5120   -2.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1552  -16.4957   -1.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8362  -17.8192   -2.0362 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0077  -16.1578   -1.0368 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3938  -11.6049   -0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2444  -10.3591    0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3766   -9.6652    0.5140 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5475   -9.9506   -0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2228   -8.7736    2.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9170   -7.5841    3.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6428   -4.9763    5.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0280   -3.7365    5.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6161   -3.8543    6.3979 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5173   -4.3732    7.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8663   -5.9633    3.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7902   -6.3097    3.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5127   -4.9652    2.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4859   -5.1315    5.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8399   -3.8031    4.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4379   -3.5584    4.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2877   -5.6642    6.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7268   -3.8507    4.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8131   -6.2848    4.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6754   -6.5951    5.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1371   -5.6229    2.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7604   -5.7076    0.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3829   -6.1847    1.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2066   -7.6875   -0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6131   -8.4515    1.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8330  -10.1968   -0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1568  -12.3449   -1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8928  -14.2725   -0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5462  -12.7844   -5.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3614  -11.9603   -5.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3193  -10.6934   -3.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8852  -10.3719   -4.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7221   -9.3264   -5.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2956   -8.4013   -4.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8078  -10.2030   -7.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4423   -9.8829   -8.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4597  -12.2663   -7.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9820  -11.3929   -7.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1050  -15.4576   -6.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495  -15.2924   -5.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6100  -17.7651   -5.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9161  -17.5840   -6.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3466  -17.5997   -4.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1686  -18.0790   -2.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3312  -18.5313   -1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3772  -12.0190   -0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2327   -9.0974   -0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3296  -10.0933   -1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0855  -10.8298    0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3060   -8.9129    2.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8348   -9.6824    2.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1982   -8.0227    4.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9127   -7.3089    3.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6345   -4.6875    4.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7922   -5.7763    5.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0788   -2.8751    5.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6657   -3.4562    6.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1252   -3.7717    8.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8389   -5.4148    7.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4952   -4.2845    8.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  2  3  1  0  0  0  0
  2 51  1  0  0  0  0
  2 52  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 53  1  0  0  0  0
  7  8  1  0  0  0  0
  7 54  1  0  0  0  0
  8  9  1  0  0  0  0
  8 46  1  0  0  0  0
  8 55  1  0  0  0  0
  9 10  1  0  0  0  0
  9 56  1  0  0  0  0
  9 57  1  0  0  0  0
 10 11  1  0  0  0  0
 10 44  1  0  0  0  0
 11 12  1  0  0  0  0
 11 43  1  0  0  0  0
 11 58  1  0  0  0  0
 12 13  1  0  0  0  0
 12 59  1  0  0  0  0
 12 60  1  0  0  0  0
 13 14  1  0  0  0  0
 13 61  1  0  0  0  0
 13 62  1  0  0  0  0
 14 15  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  2  0  0  0  0
 16 17  2  0  0  0  0
 16 63  1  0  0  0  0
 17 18  1  0  0  0  0
 17 64  1  0  0  0  0
 18 19  1  0  0  0  0
 18 38  2  0  0  0  0
 19 20  1  0  0  0  0
 19 65  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 30  1  0  0  0  0
 23 24  1  0  0  0  0
 23 66  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 24 67  1  0  0  0  0
 25 26  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 27  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 30 31  1  0  0  0  0
 30 33  2  0  0  0  0
 31 32  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 32 80  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 36 81  1  0  0  0  0
 36 82  1  0  0  0  0
 38 39  1  0  0  0  0
 38 83  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 84  1  0  0  0  0
 41 85  1  0  0  0  0
 41 86  1  0  0  0  0
 42 43  1  0  0  0  0
 42 87  1  0  0  0  0
 42 88  1  0  0  0  0
 43 89  1  0  0  0  0
 43 90  1  0  0  0  0
 44 45  1  0  0  0  0
 44 91  1  0  0  0  0
 44 92  1  0  0  0  0
 45 46  1  0  0  0  0
 45 93  1  0  0  0  0
 45 94  1  0  0  0  0
 46 47  1  0  0  0  0
 47 95  1  0  0  0  0
 47 96  1  0  0  0  0
 47 97  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-09, 2444👍, 0💬