Molecule FYI-1003914

A

Molecule Summary:

ID: FYI-1003914
Names:
InChIKey: UJWRGICRMCEFOV-FDALDRLYSA-N
SMILES: CCc4nc(C(N)=O)c(Nc3ccc(N2CCC(N1CCN(C)C(/C=N/NC(=O)OC(C)(C)C)C1)CC2)c(OC)c3)nc4NC5CCOCC5

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

Molecule ID: FYI-1003914 Edit

Molecule Structure InChIKey: UJWRGICRMCEFOV-FDALDRLYSA-N

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

Download SDF Download SVG Structure in 2D SDF:

FYI-1003914
FYIcenter.com

 50 54  0  0  0  0  0  0  0  0999 V2000
    4.8497   18.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   16.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   16.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   14.7001    0.0000 C   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
    8.4871   14.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   16.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   16.8002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   16.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   16.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   18.2002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   14.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   12.6001    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
    8.4871   10.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4001    0.0000 N   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
    8.4871    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 N   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
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    9.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   14.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   12.6001    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
    3.6373   10.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   10.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   11.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7999    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
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003914-3D
FYIcenter.com

104108  0  0  1  0  0  0  0  0999 V2000
    0.0375   -0.6655   -0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1009   -1.5419   -1.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0665   -1.3659   -2.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1585   -2.1146   -2.5002 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2034   -2.0274   -3.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4211   -2.8202   -2.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3759   -3.4802   -1.7964 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4175   -2.8752   -3.7077 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838   -1.2044   -4.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2853   -1.1715   -5.3733 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7621   -0.0559   -6.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5383    1.2538   -5.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0689    2.3054   -6.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8113    2.0887   -7.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1308    3.1642   -8.4305 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2041    4.2835   -8.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1895    4.8130   -9.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5662    5.2637  -10.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9471    6.6917  -10.2172 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.0220    7.2521   -8.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7398    7.9366   -8.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0907    8.8938   -9.2423 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8017    9.3117   -8.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8900    8.1915  -10.5339 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2124    9.0766  -11.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785    8.6556  -12.0136 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3842    9.3580  -12.9379 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1871    8.8103  -13.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389    7.7461  -12.9545 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5830    9.5987  -14.2956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6783    9.1368  -14.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7718    9.0456  -13.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1086   10.2046  -15.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4996    7.8134  -15.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2057    7.6180  -11.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6756    4.2408   -9.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274    3.5523   -8.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0776    0.7483   -7.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8279    0.5208   -9.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7529   -0.7909   -9.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5490   -0.2963   -7.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850   -0.4697   -4.7962 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0260   -0.5256   -3.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1038    0.2348   -4.2506 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3451    0.8528   -5.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4258    2.1699   -5.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2668    3.1515   -6.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6277    3.3236   -6.3208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3658    2.1336   -6.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8781    1.0120   -5.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6566   -0.9987    0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1883    0.3783   -0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0517   -0.7050   -0.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0557   -1.3599   -2.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1240   -2.5942   -1.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5624   -3.3889   -1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1825   -4.0048   -1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0701   -1.7350   -5.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9485    1.4755   -4.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    3.3125   -6.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5013    5.0415   -7.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779    3.9781   -8.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4289    5.5809   -9.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8373    4.0105  -10.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5160    5.1444  -11.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8042    8.0235   -8.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3831    6.5101   -8.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0118    8.4713   -7.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0216    7.1606   -8.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9468    9.7453   -7.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0971    8.4759   -8.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3315   10.0905   -9.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1846    7.3754  -10.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7107   10.0055  -11.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085   10.2404  -13.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8983   10.0105  -13.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5358    8.3203  -12.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7335    8.7513  -14.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352   11.1807  -15.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0542    9.9354  -16.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3487   10.3347  -16.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059    6.9867  -14.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2909    7.9063  -16.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4259    7.5133  -16.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8783    8.4566  -11.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0148    7.1482  -12.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6733    4.6867  -10.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6460    3.4401  -10.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8373    4.2332   -7.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2044    2.6906   -8.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4322   -0.8416  -10.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7380   -0.9995  -10.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0856   -1.5640   -8.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6957   -1.3357   -7.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3175    0.8659   -3.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0424    0.1614   -6.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272    1.9631   -6.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5714    2.6609   -4.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2147    2.8296   -7.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2182    4.1322   -6.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3098    1.8671   -7.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4180    2.3438   -6.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3241    0.0635   -5.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2807    1.2014   -4.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  2  3  1  0  0  0  0
  2 54  1  0  0  0  0
  2 55  1  0  0  0  0
  3  4  1  0  0  0  0
  3 43  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 56  1  0  0  0  0
  7 57  1  0  0  0  0
  9 10  1  0  0  0  0
  9 42  2  0  0  0  0
 10 11  1  0  0  0  0
 10 58  1  0  0  0  0
 11 12  1  0  0  0  0
 11 41  2  0  0  0  0
 12 13  2  0  0  0  0
 12 59  1  0  0  0  0
 13 14  1  0  0  0  0
 13 60  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  2  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 61  1  0  0  0  0
 16 62  1  0  0  0  0
 17 18  1  0  0  0  0
 17 63  1  0  0  0  0
 17 64  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 18 65  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 66  1  0  0  0  0
 20 67  1  0  0  0  0
 21 22  1  0  0  0  0
 21 68  1  0  0  0  0
 21 69  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 70  1  0  0  0  0
 23 71  1  0  0  0  0
 23 72  1  0  0  0  0
 24 25  1  0  0  0  0
 24 35  1  0  0  0  0
 24 73  1  0  0  0  0
 25 26  2  0  0  0  0
 25 74  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 75  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 33 79  1  0  0  0  0
 33 80  1  0  0  0  0
 33 81  1  0  0  0  0
 34 82  1  0  0  0  0
 34 83  1  0  0  0  0
 34 84  1  0  0  0  0
 35 85  1  0  0  0  0
 35 86  1  0  0  0  0
 36 37  1  0  0  0  0
 36 87  1  0  0  0  0
 36 88  1  0  0  0  0
 37 89  1  0  0  0  0
 37 90  1  0  0  0  0
 38 39  1  0  0  0  0
 38 41  1  0  0  0  0
 39 40  1  0  0  0  0
 40 91  1  0  0  0  0
 40 92  1  0  0  0  0
 40 93  1  0  0  0  0
 41 94  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 95  1  0  0  0  0
 45 46  1  0  0  0  0
 45 50  1  0  0  0  0
 45 96  1  0  0  0  0
 46 47  1  0  0  0  0
 46 97  1  0  0  0  0
 46 98  1  0  0  0  0
 47 48  1  0  0  0  0
 47 99  1  0  0  0  0
 47100  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49101  1  0  0  0  0
 49102  1  0  0  0  0
 50103  1  0  0  0  0
 50104  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-09, 1580👍, 0💬