Molecule FYI-1003916

A

Molecule Summary:

ID: FYI-1003916
Names:
InChIKey: UGKPTYFUWWDRNQ-ODNPBWNPSA-N
SMILES: CCc4nc(C(N)=O)c(Nc3ccc(N2CCC(N1CCN(C)C(/C=N/C(=O)C(C)Cl)C1)CC2)c(OC)c3)nc4NC5CCOCC5

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

Molecule ID: FYI-1003916 Edit

Molecule Structure InChIKey: UGKPTYFUWWDRNQ-ODNPBWNPSA-N

Molecule Structure SMILES String: CCc4nc(C(N)=O)c(Nc3ccc(N2CCC(N1CCN(C)C(/C=N/C(=O)C(C)Cl)C1)CC2)c(OC)c3)nc4NC5CCOCC5

Download SDF Download SVG Structure in 2D SDF:

FYI-1003916
FYIcenter.com

 47 51  0  0  0  0  0  0  0  0999 V2000
    2.4249   18.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   16.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   16.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   14.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499   14.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   14.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   16.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499   16.8002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   16.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   16.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   18.2002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   14.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   12.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   11.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   10.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    9.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   11.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    8.4001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    9.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   14.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   11.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   10.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 Cl  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
  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  1  0  0  0  0
 43 45  2  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003916-3D
FYIcenter.com

 95 99  0  0  1  0  0  0  0  0999 V2000
    8.0785   -0.3603    1.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6205    0.5475    2.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4954    1.3589    2.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7946    0.7069    3.8897 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451    1.3188    4.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8675    0.5853    5.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5692   -0.3574    6.0415 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6705    0.7640    5.5306 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2157    2.5464    3.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0131    3.1388    4.1731 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7245    4.4844    4.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.9426    4.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1056    6.2781    4.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0617    7.2172    4.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7018    8.5650    5.1238 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6597    9.0717    4.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7357   10.5855    4.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4967   11.1892    5.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1027   11.1682    6.1403 N   0  0  3  0  0  0  0  0  0  0  0  0
   -0.9646   11.3449    5.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0613   12.7642    4.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2835   13.7978    5.5530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2811   15.1284    4.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2305   13.6764    6.5960 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.5405   14.6460    7.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875   15.6158    7.9497 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0822   16.5538    8.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8624   16.3450    9.8109 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5952   17.9117    8.6993 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1094   17.8070    8.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1391   18.5653    7.0918 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1091   12.2344    7.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591   10.4935    6.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4628    8.9570    6.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3684    6.7332    5.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4159    7.4168    5.7398 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6573    8.7404    5.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6893    5.3919    4.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9680    3.1963    2.8399 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0916    2.6046    2.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8695    3.2833    1.4361 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1860    4.2550    0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2668    3.4913   -0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1422    4.0997   -1.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4050    4.5308   -2.3086 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9094    5.5991   -1.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2890    5.0822   -0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8959   -0.8693    0.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4986    0.2008    0.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4170   -1.1279    1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4266    1.1831    1.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0654   -0.0747    3.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5356   -0.5468    5.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0985   -0.9133    6.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2188    2.5089    4.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6419    4.2690    3.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678    6.5674    4.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6612    8.7366    4.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8294    8.7143    3.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0547   10.9941    3.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7400   10.8800    3.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8183   12.2375    5.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9239   11.1123    5.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8845   10.6018    4.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9022   12.7752    3.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1537   12.9861    3.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9618   15.1584    4.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2840   15.4236    4.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6451   15.8862    5.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7388   13.9694    6.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4932   14.5105    8.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2086   18.6123    9.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5211   17.0475    8.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3961   17.5244    9.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5940   18.7614    8.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0251   11.9864    7.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6846   12.2108    7.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2588   10.7876    7.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4695   10.8654    6.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5081    8.5488    6.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2495    8.5722    7.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227    9.0487    5.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9328    9.4453    5.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7205    8.8035    4.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7084    5.0534    5.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4227    2.6421    0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5778    4.9591    1.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    3.3989    0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6337    2.4632   -0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4375    4.9366   -1.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7597    3.3442   -2.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1738    6.4100   -1.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7970    5.9975   -2.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5750    5.9256    0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1923    4.4690   -0.2559 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
  3 40  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 53  1  0  0  0  0
  7 54  1  0  0  0  0
  9 10  1  0  0  0  0
  9 39  2  0  0  0  0
 10 11  1  0  0  0  0
 10 55  1  0  0  0  0
 11 12  1  0  0  0  0
 11 38  2  0  0  0  0
 12 13  2  0  0  0  0
 12 56  1  0  0  0  0
 13 14  1  0  0  0  0
 13 57  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  2  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
 17 18  1  0  0  0  0
 17 60  1  0  0  0  0
 17 61  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 18 62  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
 21 22  1  0  0  0  0
 21 65  1  0  0  0  0
 21 66  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 23 69  1  0  0  0  0
 24 25  1  0  0  0  0
 24 32  1  0  0  0  0
 24 70  1  0  0  0  0
 25 26  2  0  0  0  0
 25 71  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 33 34  1  0  0  0  0
 33 78  1  0  0  0  0
 33 79  1  0  0  0  0
 34 80  1  0  0  0  0
 34 81  1  0  0  0  0
 35 36  1  0  0  0  0
 35 38  1  0  0  0  0
 36 37  1  0  0  0  0
 37 82  1  0  0  0  0
 37 83  1  0  0  0  0
 37 84  1  0  0  0  0
 38 85  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 86  1  0  0  0  0
 42 43  1  0  0  0  0
 42 47  1  0  0  0  0
 42 87  1  0  0  0  0
 43 44  1  0  0  0  0
 43 88  1  0  0  0  0
 43 89  1  0  0  0  0
 44 45  1  0  0  0  0
 44 90  1  0  0  0  0
 44 91  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 92  1  0  0  0  0
 46 93  1  0  0  0  0
 47 94  1  0  0  0  0
 47 95  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-09, 827👍, 0💬