Molecule FYI-1003950

A

Molecule Summary:

ID: FYI-1003950
Names:
InChIKey: XBLUNPPMEDYPQN-UHFFFAOYSA-N
SMILES: CCc4nc(C(N)=O)c(Nc3ccc(N2CCC(N1CCN(C)CC1C(=O)CBr)CC2)c(OC)c3)nc4NC5CCOCC5

Received at FYIcenter.com on: 2023-08-07

Molecule ID: FYI-1003950 Edit

Molecule Structure InChIKey: XBLUNPPMEDYPQN-UHFFFAOYSA-N

Molecule Structure SMILES String: CCc4nc(C(N)=O)c(Nc3ccc(N2CCC(N1CCN(C)CC1C(=O)CBr)CC2)c(OC)c3)nc4NC5CCOCC5

Download SDF Download SVG Structure in 2D SDF:

FYI-1003950
FYIcenter.com

 44 48  0  0  0  0  0  0  0  0999 V2000
    8.4880   18.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4880   16.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2757   16.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2757   14.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0632   13.9994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508   14.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508   16.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0632   16.7993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6385   16.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261   16.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6385   18.1992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6385   13.9994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6385   12.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261   11.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261   10.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6385    9.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508   10.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508   11.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6385    8.3996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    7.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6385    5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    7.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6385    4.1998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6385    1.3999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6385    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    9.7995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    8.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4880   13.9994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4880   12.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7004   11.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7004   10.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4880    9.7995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2757   10.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2757   11.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    5.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0982    6.4474    0.0000 Br  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
 26 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 42 44  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003950-3D
FYIcenter.com

 89 93  0  0  1  0  0  0  0  0999 V2000
    0.8159   -0.0104    0.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3941   -0.6154    1.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2832   -1.7913    1.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6102   -2.9750    1.4033 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783   -4.0450    1.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6800   -5.3662    1.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3691   -5.3910    1.4145 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2433   -6.4070    0.6730 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7609   -3.9602    0.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -5.0583    0.4215 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8356   -5.3561    0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5992   -4.8746    1.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8851   -5.3645    1.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4295   -6.3427    1.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6716   -6.8697    1.3925 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8974   -8.2614    1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9510   -8.8209    1.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2537   -8.0117    1.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494   -8.4531    1.0794 N   0  0  3  0  0  0  0  0  0  0  0  0
   13.0796   -8.4011   -0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4015   -9.6458   -0.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0792  -10.9144   -0.6877 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2389  -12.0340   -1.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3550  -11.0342    0.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9939   -9.7688    1.3976 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.1598   -9.9797    2.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4080  -10.7138    3.5580 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2661   -9.2181    3.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8267  -10.3633    3.5965 Br  0  0  0  0  0  0  0  0  0  0  0  0
   12.0040   -6.4766    1.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8177   -6.0076    1.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6664   -6.7762   -0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1881   -7.7244   -0.9568 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5872   -7.8649   -2.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815   -6.2775   -0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4102   -2.7749    1.0715 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6860   -1.6793    1.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3366   -0.4533    1.4747 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8072   -0.3723    1.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0848    1.0501    2.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5030    1.5432    1.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9063    1.3236    0.6140 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9785   -0.0692    0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5900   -0.6980    0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0299    0.6396    0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4580   -0.7790   -0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5652    0.5916    0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5647   -0.9751    2.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9137    0.1414    2.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0509   -4.5577    1.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1017   -6.2795    1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9312   -5.9236    0.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1879   -4.1715    2.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4486   -5.0397    2.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2161   -8.3174    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9917   -8.8682    1.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1135   -9.8691    1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5443   -8.8228    2.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6565   -8.1385    2.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0502   -8.2766   -0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5182   -7.5029   -0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3697   -9.5049   -2.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3650   -9.7191   -0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0137  -11.9503   -2.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2839  -12.0724   -0.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7544  -12.9877   -0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0501  -11.8723    0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4453  -11.3170    1.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0135   -9.7116    0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9937   -8.9988    4.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5062   -8.2905    3.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9116   -5.9341    1.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8007   -6.1620    2.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0555   -6.0282    0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6089   -4.9603    1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1101   -8.6680   -2.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7050   -6.9424   -2.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5360   -8.1658   -2.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7407   -6.6156   -1.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9971    0.1880    0.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1219   -1.0762    2.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8412    1.0979    3.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4091    1.7573    1.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2138    1.0670    2.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5471    2.6220    2.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6654   -0.5502    1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4171   -0.1816   -0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7104   -1.7832    0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290   -0.3571   -0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  2  3  1  0  0  0  0
  2 48  1  0  0  0  0
  2 49  1  0  0  0  0
  3  4  1  0  0  0  0
  3 37  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 50  1  0  0  0  0
  7 51  1  0  0  0  0
  9 10  1  0  0  0  0
  9 36  2  0  0  0  0
 10 11  1  0  0  0  0
 10 52  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  2  0  0  0  0
 12 13  2  0  0  0  0
 12 53  1  0  0  0  0
 13 14  1  0  0  0  0
 13 54  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  2  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 17 18  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 18 59  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 21  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 21 22  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 24 25  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 25 26  1  0  0  0  0
 25 69  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 30 31  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
 32 33  1  0  0  0  0
 32 35  1  0  0  0  0
 33 34  1  0  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 34 78  1  0  0  0  0
 35 79  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 80  1  0  0  0  0
 39 40  1  0  0  0  0
 39 44  1  0  0  0  0
 39 81  1  0  0  0  0
 40 41  1  0  0  0  0
 40 82  1  0  0  0  0
 40 83  1  0  0  0  0
 41 42  1  0  0  0  0
 41 84  1  0  0  0  0
 41 85  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 86  1  0  0  0  0
 43 87  1  0  0  0  0
 44 88  1  0  0  0  0
 44 89  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-09, 858👍, 0💬