Molecule FYI-1003911

A

Molecule Summary:

ID: FYI-1003911
Names:
InChIKey: GPGBVBJJSNRQNZ-UHFFFAOYSA-N
SMILES: C=CC5CN(C4CCN(c3ccc(Nc2nc(NC1CCOCC1)c(CC)nc2C(N)=O)cc3OC)CC4)CCN5C

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

Molecule ID: FYI-1003911 Edit

Molecule Structure InChIKey: GPGBVBJJSNRQNZ-UHFFFAOYSA-N

Molecule Structure SMILES String: C=CC5CN(C4CCN(c3ccc(Nc2nc(NC1CCOCC1)c(CC)nc2C(N)=O)cc3OC)CC4)CCN5C

Download SDF Download SVG Structure in 2D SDF:

FYI-1003911
FYIcenter.com

 42 46  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 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
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003911-3D
FYIcenter.com

 88 92  0  0  1  0  0  0  0  0999 V2000
    3.6789    1.1520   -6.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5272    0.4333   -5.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7191    1.0011   -3.8510 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9080    0.3028   -3.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2658    1.1172   -1.9367 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.6110    0.8967   -1.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7286    1.3398   -2.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9658    0.4396   -2.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3171   -0.0476   -1.0376 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6312   -0.5644   -0.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1320   -0.5404    0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4267   -0.9899    0.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2988   -1.4370   -0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6282   -1.8435    0.0861 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1302   -2.3267    1.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3223   -3.1280    2.0564 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7595   -3.5629    3.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9322   -4.4043    4.0081 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0194   -5.2685    3.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6450   -4.6309    3.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6969   -5.6499    2.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6057   -6.8176    3.2384 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8599   -7.4869    3.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8797   -6.5808    4.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0111   -3.1587    3.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4484   -3.5882    5.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8534   -3.1485    5.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8738   -2.4108    3.0179 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4136   -2.0252    1.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3914   -1.2574    0.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6462   -1.1107    1.5008 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1126   -0.7986   -0.1414 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8275   -1.4698   -1.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4990   -1.0984   -1.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0163   -1.2757   -3.1058 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6597   -2.2847   -3.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2841   -0.8557   -0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8341   -0.4830   -0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1155    1.0845   -1.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8089    1.6128   -1.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4805    1.0725   -3.0412 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7201   -0.1644   -2.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5579    0.7000   -7.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9224    2.2105   -6.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2921   -0.6238   -5.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0279    2.0466   -3.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7469    0.2102   -3.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6354   -0.7223   -2.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6810    1.6186   -0.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0355    2.3556   -2.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3664    1.4505   -3.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7863    1.0395   -2.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7666   -0.3948   -3.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5233   -0.1418    1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7464   -0.9407    1.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3159   -1.2984   -0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4831   -3.8802    4.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4538   -5.5225    2.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7104   -3.7478    2.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2406   -4.3007    4.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0159   -5.9361    1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6904   -5.2244    2.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2005   -7.8127    2.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7037   -8.3822    3.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8489   -7.0903    4.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5546   -6.3643    5.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3983   -4.6819    5.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7413   -3.1740    5.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6036   -3.5706    4.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0858   -3.4876    6.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9495   -2.0575    5.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8525   -1.5163    2.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3651   -0.6201    0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5115   -1.8202   -2.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9866   -2.5675   -4.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8622   -3.1944   -3.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5798   -1.8943   -4.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4022   -0.7760    0.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4208   -1.9154   -0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4231   -1.2640   -1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2491   -0.5321    0.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3139    1.7191   -0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9398    0.0667   -0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9123    2.6989   -1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9612    1.4763   -1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7733    0.0159   -2.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2530   -0.9645   -2.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4199   -0.5316   -3.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  2  3  1  0  0  0  0
  2 45  1  0  0  0  0
  3  4  1  0  0  0  0
  3 41  1  0  0  0  0
  3 46  1  0  0  0  0
  4  5  1  0  0  0  0
  4 47  1  0  0  0  0
  4 48  1  0  0  0  0
  5  6  1  0  0  0  0
  5 39  1  0  0  0  0
  6  7  1  0  0  0  0
  6 38  1  0  0  0  0
  6 49  1  0  0  0  0
  7  8  1  0  0  0  0
  7 50  1  0  0  0  0
  7 51  1  0  0  0  0
  8  9  1  0  0  0  0
  8 52  1  0  0  0  0
  8 53  1  0  0  0  0
  9 10  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  2  0  0  0  0
 11 12  2  0  0  0  0
 11 54  1  0  0  0  0
 12 13  1  0  0  0  0
 12 55  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  2  0  0  0  0
 14 15  1  0  0  0  0
 14 56  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 18 57  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 19 58  1  0  0  0  0
 20 21  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 22  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  2  0  0  0  0
 26 27  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 33 34  1  0  0  0  0
 33 74  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 75  1  0  0  0  0
 36 76  1  0  0  0  0
 36 77  1  0  0  0  0
 37 38  1  0  0  0  0
 37 78  1  0  0  0  0
 37 79  1  0  0  0  0
 38 80  1  0  0  0  0
 38 81  1  0  0  0  0
 39 40  1  0  0  0  0
 39 82  1  0  0  0  0
 39 83  1  0  0  0  0
 40 41  1  0  0  0  0
 40 84  1  0  0  0  0
 40 85  1  0  0  0  0
 41 42  1  0  0  0  0
 42 86  1  0  0  0  0
 42 87  1  0  0  0  0
 42 88  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-09, 2229👍, 0💬