Molecule Editor

Molecule ID: FYI-1005068 Edit

Molecule Structure InChIKey: RHXHGRAEPCAFML-UHFFFAOYSA-N

Molecule Structure SMILES String: CN(C)C(=O)c4cc3cnc(Nc2ccc(N1CCNCC1)cn2)nc3n4C5CCCC5

Download SDF Download SVG Structure in 2D SDF:

FYI-1005068
FYIcenter.com

 32 36  0  0  0  0  0  0  0  0999 V2000
    6.7407   14.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282   13.4828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158   14.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282   12.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7407   11.3828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158   11.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   11.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   10.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   10.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.6994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    8.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    8.4869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    9.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1695    9.9905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2098    9.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0635    7.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3424    7.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2793    8.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5793    9.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4248    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  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 13  8  1  0  0  0  0
 14 13  1  0  0  0  0
 14  6  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 19 15  1  0  0  0  0
 20 11  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 26 21  1  0  0  0  0
 27 24  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
 32 31  1  0  0  0  0
 32 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005068-3D
FYIcenter.com

 62 66  0     0  0  0  0  0  0999 V2000
   -6.4310    0.2470   -1.3035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6824   -0.1984   -0.1769 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3363   -0.7295   -0.0105 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4245    0.1673    0.0905 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5911    1.7436    0.4849 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1003    1.2161   -0.2910 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1810    0.8711   -0.1456 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9848   -0.9075    0.0946 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7761    0.6503   -0.1097 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2309   -1.5915    0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7557   -2.5837   -1.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8497   -2.2291    1.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5879   -3.9031   -0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0375   -3.4729    1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4353    0.9279   -0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3533    0.1316   -0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2531    1.4990   -0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5758    1.9953   -0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8658    0.9498   -0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9657    2.0316   -0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1476   -0.0960   -0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8872    1.4848    0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2713   -0.4983   -0.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3640    1.4294    0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7337   -0.4837   -0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0563   -0.1266    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0468    1.7706    0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9583    2.5756    1.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3733   -0.6244    0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6032   -1.4253    0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1107    0.8664   -0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2376   -1.6873    0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3207   -1.5062    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8058   -2.2903   -1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4862   -2.6696   -1.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7654   -2.5292    1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3009   -1.5565    2.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9178   -4.5901   -0.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5593   -4.3962   -0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1414   -4.2539    1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9737   -3.2247    0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8654    3.0211   -0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7542    3.0800   -0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7445    2.2220   -0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3152    1.8188    1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9714   -1.5412   -1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1630    0.0162   -1.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7144    2.4420    1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4915    0.8334    1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8718   -1.1379    0.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3580   -0.8855   -1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1556    0.8419    0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7499   -1.8829    0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3780    2.8053    0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4472    1.1653   -0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4214    1.3774    1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5708    2.5645    2.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9625    2.2160    1.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8934    3.5985    1.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2984   -2.2424    0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3832    1.9015   -0.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792   -2.6988    0.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  2  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  4 26  1  0  0  0  0
  5 19  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  2  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 52  1  0  0  0  0
  8 21  1  0  0  0  0
  8 29  1  0  0  0  0
  8 53  1  0  0  0  0
  9 29  2  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  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 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 18 42  1  0  0  0  0
 20 43  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  2  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 29 32  1  0  0  0  0
 30 32  2  0  0  0  0
 30 60  1  0  0  0  0
 31 61  1  0  0  0  0
 32 62  1  0  0  0  0
M  END
$$$$