Molecule FYI-1005405

A

Molecule Summary:

ID: FYI-1005405
Names:
InChIKey: XLWJWCMQMBVNSG-UHFFFAOYSA-N
SMILES: NC(=O)c2ncc(N1CCCCC1)nc2Nc8ccc(C7CCN(CC6CCN(c5ccc4c(=O)n(C3CCC(=O)NC3=O)c(=O)c4c5)C6)CC7)cc8

Received at FYIcenter.com on: 2023-10-27

Molecule ID: FYI-1005405 Edit

Molecule Structure InChIKey: XLWJWCMQMBVNSG-UHFFFAOYSA-N

Molecule Structure SMILES String: NC(=O)c2ncc(N1CCCCC1)nc2Nc8ccc(C7CCN(CC6CCN(c5ccc4c(=O)n(C3CCC(=O)NC3=O)c(=O)c4c5)C6)CC7)cc8

Download SDF Download SVG Structure in 2D SDF:

FYI-1005405
FYIcenter.com

 53 60  0  0  0  0  0  0  0  0999 V2000
    8.4871   10.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   12.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   12.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.1834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   12.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   14.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   14.9834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   14.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.1834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.1834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5712    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.2125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7038    2.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330    1.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024    2.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9947    2.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8176    1.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2481    0.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8559    0.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1490    2.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2816    1.2612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1490    3.4841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8176    3.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3850    5.2482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2816    4.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5607    3.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6933    4.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5469    5.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6795    6.7757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2680    6.5222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1354    5.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8564    6.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   14.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   16.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.2834    0.0000 N   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  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12  7  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 19 14  1  0  0  0  0
 20 17  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
 25 24  1  0  0  0  0
 25 20  1  0  0  0  0
 26 23  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
 31 30  1  0  0  0  0
 31 27  1  0  0  0  0
 32 30  1  0  0  0  0
 33 32  2  0  0  0  0
 34 33  1  0  0  0  0
 35 34  2  0  0  0  0
 36 35  1  0  0  0  0
 37 36  2  0  0  0  0
 37 32  1  0  0  0  0
 38 35  1  0  0  0  0
 39 38  2  0  0  0  0
 40 38  1  0  0  0  0
 41 40  1  0  0  0  0
 41 34  1  0  0  0  0
 42 41  2  0  0  0  0
 43 40  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  2  0  0  0  0
 48 46  1  0  0  0  0
 49 48  1  0  0  0  0
 49 43  1  0  0  0  0
 50 49  2  0  0  0  0
 51 10  1  0  0  0  0
 52 51  2  0  0  0  0
 53 51  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005405-3D
FYIcenter.com

 98105  0  0  1  0  0  0  0  0999 V2000
    6.0478    4.9721    2.8080 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5564    4.0209    1.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2629    3.1110    1.5348 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1064    4.1734    1.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4619    5.1882    2.2499 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1611    5.3358    1.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4816    4.5336    0.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1368    4.7553    0.7247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6837    3.6341    0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9732    3.6818   -1.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4573    5.0493   -1.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814    6.1314   -1.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2658    6.0916    0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1495    3.5222    0.3905 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4785    3.3390    0.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2017    2.3947   -0.0957 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8033    1.8457   -1.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1670    2.6466   -2.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5849    2.1052   -3.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5708    0.7270   -3.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7610    0.0789   -4.7418 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.8768    1.0340   -5.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3707    1.5238   -4.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1756    0.4068   -4.2891 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3695    0.8673   -3.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3852    1.6271   -4.4003 C   0  0  3  0  0  0  0  0  0  0  0  0
   -4.6749    2.0588   -3.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7687    1.0640   -4.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2510    0.3671   -5.2903 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9935    0.0023   -6.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2629   -0.4231   -7.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7945   -0.3908   -8.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1275   -0.1119   -8.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9149   -0.0756  -10.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5082    0.3513  -11.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1289   -0.5633   -9.7540 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7941   -1.3158  -10.8130 C   0  0  3  0  0  0  0  0  0  0  0  0
  -11.2772   -1.1598  -11.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1313   -2.0604  -10.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6199   -3.4767  -10.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3635   -4.4273   -9.8680 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2733   -3.6803  -10.2484 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3469   -2.7848  -10.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2109   -3.1521  -10.9840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2711   -0.5452   -8.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2291   -0.9362   -7.7296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9636   -0.1389   -7.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4058    0.0004   -6.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8570    0.7794   -5.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3444   -0.4479   -3.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8277   -1.0303   -4.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3075   -0.0711   -2.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9171    0.4800   -1.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0119    4.9473    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4154    5.6802    3.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6300    6.1241    2.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6382    3.6906    0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2530    2.6613    0.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7540    2.9521   -1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0804    3.3959   -1.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4498    5.2517   -1.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5665    5.0572   -2.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    7.1146   -1.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4745    5.9913   -1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1994    6.3574    0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4647    6.8627    0.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9531    1.9267    0.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    3.7188   -2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1035    2.8008   -4.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4920   -0.3719   -5.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5391    0.4985   -6.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4540    1.8888   -5.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9557    2.1060   -5.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0931    2.2099   -4.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0575    1.4952   -2.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8754   -0.0017   -3.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8958    2.5347   -4.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9528    3.0549   -4.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5728    2.1454   -2.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7009    1.6063   -4.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9463    0.3452   -3.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2240   -0.7342   -7.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2095   -0.6366   -9.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3503   -0.9868  -11.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4782   -1.4410  -12.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5824   -0.1112  -10.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1363   -2.0973  -10.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2168   -1.6596   -9.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9632   -4.6375  -10.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0491    0.1148   -5.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7997    1.3992   -6.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2301   -0.1073   -5.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9434   -1.2821   -3.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0184    0.1118   -2.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4322   -1.6007   -5.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3645   -1.7569   -3.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3839   -1.1451   -2.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4206   -0.1771   -0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 56  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 57  1  0  0  0  0
  9 58  1  0  0  0  0
 10 11  1  0  0  0  0
 10 59  1  0  0  0  0
 10 60  1  0  0  0  0
 11 12  1  0  0  0  0
 11 61  1  0  0  0  0
 11 62  1  0  0  0  0
 12 13  1  0  0  0  0
 12 63  1  0  0  0  0
 12 64  1  0  0  0  0
 13 65  1  0  0  0  0
 13 66  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 67  1  0  0  0  0
 17 18  1  0  0  0  0
 17 53  2  0  0  0  0
 18 19  2  0  0  0  0
 18 68  1  0  0  0  0
 19 20  1  0  0  0  0
 19 69  1  0  0  0  0
 20 21  1  0  0  0  0
 20 52  2  0  0  0  0
 21 22  1  0  0  0  0
 21 51  1  0  0  0  0
 21 70  1  0  0  0  0
 22 23  1  0  0  0  0
 22 71  1  0  0  0  0
 22 72  1  0  0  0  0
 23 24  1  0  0  0  0
 23 73  1  0  0  0  0
 23 74  1  0  0  0  0
 24 25  1  0  0  0  0
 24 50  1  0  0  0  0
 25 26  1  0  0  0  0
 25 75  1  0  0  0  0
 25 76  1  0  0  0  0
 26 27  1  0  0  0  0
 26 49  1  0  0  0  0
 26 77  1  0  0  0  0
 27 28  1  0  0  0  0
 27 78  1  0  0  0  0
 27 79  1  0  0  0  0
 28 29  1  0  0  0  0
 28 80  1  0  0  0  0
 28 81  1  0  0  0  0
 29 30  1  0  0  0  0
 29 49  1  0  0  0  0
 30 31  1  0  0  0  0
 30 48  2  0  0  0  0
 31 32  2  0  0  0  0
 31 82  1  0  0  0  0
 32 33  1  0  0  0  0
 32 83  1  0  0  0  0
 33 34  1  0  0  0  0
 33 47  2  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 45  1  0  0  0  0
 37 38  1  0  0  0  0
 37 43  1  0  0  0  0
 37 84  1  0  0  0  0
 38 39  1  0  0  0  0
 38 85  1  0  0  0  0
 38 86  1  0  0  0  0
 39 40  1  0  0  0  0
 39 87  1  0  0  0  0
 39 88  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 89  1  0  0  0  0
 43 44  2  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 90  1  0  0  0  0
 49 91  1  0  0  0  0
 49 92  1  0  0  0  0
 50 51  1  0  0  0  0
 50 93  1  0  0  0  0
 50 94  1  0  0  0  0
 51 95  1  0  0  0  0
 51 96  1  0  0  0  0
 52 53  1  0  0  0  0
 52 97  1  0  0  0  0
 53 98  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-02, 1851👍, 0💬