Molecule FYI-1006695

A

Molecule Summary:

ID: FYI-1006695
Names:
InChIKey: YFRXTUVNMUZGTL-UHFFFAOYSA-L
SMILES: CCc4cc3C(=O)c1c(n(C(=O)OCCOP(=O)([O-])[O-])c2cc(C#N)ccc12)C(C)(C)c3cc4N6CCC(N5CCOCC5)CC6

Received at FYIcenter.com on: 2024-01-11

Molecule ID: FYI-1006695 Edit

Molecule Structure InChIKey: YFRXTUVNMUZGTL-UHFFFAOYSA-L

Molecule Structure SMILES String: CCc4cc3C(=O)c1c(n(C(=O)OCCOP(=O)([O-])[O-])c2cc(C#N)ccc12)C(C)(C)c3cc4N6CCC(N5CCOCC5)CC6

Download SDF Download SVG Structure in 2D SDF:

FYI-1006695
FYIcenter.com

 46 51  0  0  0  0  0  0  0  0999 V2000
   14.1755   10.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9630   10.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7506   10.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5382   10.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3257   10.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3257    8.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5382    8.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7506    8.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9630    8.1797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9630    6.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1755    6.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3879    6.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3879    8.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1755    8.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6004    6.0797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6004    4.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8128    3.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0252    4.6797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0252    6.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8128    6.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1133    8.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9008    8.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9008   10.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5694   10.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   11.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076   12.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847   11.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3541    9.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7465    9.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5694    8.4471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924   11.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.2977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1133   10.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1133   12.3797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4133    6.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8133    6.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1368    7.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7675    6.8245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0737    6.0753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6411    4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5780    3.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1454    2.3719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0822    1.3315    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.6496    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4516    1.6226    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.0190    0.2911    0.0000 O   0  5  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  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 14  9  1  0  0  0  0
 15 12  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
 20 19  1  0  0  0  0
 20 15  1  0  0  0  0
 21  6  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 29 24  1  0  0  0  0
 30 29  1  0  0  0  0
 30 22  1  0  0  0  0
 31 27  1  0  0  0  0
 32 31  3  0  0  0  0
 33 23  1  0  0  0  0
 33  5  1  0  0  0  0
 34 33  2  0  0  0  0
 35 21  1  0  0  0  0
 36 21  1  0  0  0  0
 30 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  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
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006695-3D
FYIcenter.com

 83 88  0  0  0  0  0  0  0  0999 V2000
    3.2585   -1.6333   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6901   -0.2265   -0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0965    0.6006   -1.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5267   -0.0460   -2.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490    0.6712   -3.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4082   -0.0244   -4.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6327   -1.2304   -4.9154 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6973    0.8152   -6.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4882    2.1821   -6.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8324    2.7136   -7.3925 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7387    4.0870   -7.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4169    4.9806   -7.0351 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0422    4.2382   -9.1104 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3925    5.3407   -9.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0502    4.8502  -10.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4075    5.8323  -11.1014 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8701    5.3382  -11.7221 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6422    4.2292  -12.4702 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4242    5.2152  -10.2478 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6673    4.8442  -12.3429 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2986    1.6278   -8.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7901    1.5681   -9.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1936    0.3427  -10.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7344    0.2810  -11.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2303    0.1998  -12.3995 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1102   -0.8197   -9.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6272   -0.7676   -7.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2170    0.4603   -7.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9543    2.9665   -4.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0704    3.9174   -4.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5876    3.6038   -5.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6479    2.0441   -3.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1710    2.6534   -2.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9951    2.0114   -1.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070    2.8098   -0.1955 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3953    4.2035   -0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8451    4.7306    1.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7054    4.7296    2.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6473    5.7585    1.8595 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0737    7.0764    1.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8327    7.9571    2.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0413    8.1921    3.5060 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6827    6.9487    4.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9301    6.0225    3.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856    3.2999    2.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7040    2.7659    0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8412   -2.1065    0.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3467   -1.6056    0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0037   -2.2763   -0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9629    0.3052    0.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5953   -0.3125   -0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358   -1.1277   -2.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0350    5.6468  -10.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2847    6.2173   -9.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4344    4.5732   -9.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2301    3.9321  -10.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8529    2.4539  -10.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4178   -1.7718   -9.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5645   -1.6820   -7.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    4.4800   -5.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8636    3.3411   -3.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6969    4.6467   -3.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5245    4.0530   -6.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2973    4.3764   -4.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7961    2.8395   -5.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9753    3.7199   -2.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6099    4.8418   -0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2751    4.2562   -0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3000    5.7196    0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6523    4.0834    1.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1926    4.8927    3.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1584    7.6132    1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6409    6.9825    0.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0468    8.9333    1.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7893    7.5114    2.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0377    7.1789    4.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888    6.4759    4.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239    6.4990    2.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6718    5.0920    3.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136    3.2433    2.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8322    2.6188    2.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9000    3.3677    0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3081    1.7548    0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  2  3  1  0  0  0  0
  2 50  1  0  0  0  0
  2 51  1  0  0  0  0
  3  4  1  0  0  0  0
  3 34  2  0  0  0  0
  4  5  2  0  0  0  0
  4 52  1  0  0  0  0
  5  6  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 15 16  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 28  2  0  0  0  0
 22 23  2  0  0  0  0
 22 57  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  3  0  0  0  0
 26 27  2  0  0  0  0
 26 58  1  0  0  0  0
 27 28  1  0  0  0  0
 27 59  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
 31 63  1  0  0  0  0
 31 64  1  0  0  0  0
 31 65  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 66  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 46  1  0  0  0  0
 36 37  1  0  0  0  0
 36 67  1  0  0  0  0
 36 68  1  0  0  0  0
 37 38  1  0  0  0  0
 37 69  1  0  0  0  0
 37 70  1  0  0  0  0
 38 39  1  0  0  0  0
 38 45  1  0  0  0  0
 38 71  1  0  0  0  0
 39 40  1  0  0  0  0
 39 44  1  0  0  0  0
 40 41  1  0  0  0  0
 40 72  1  0  0  0  0
 40 73  1  0  0  0  0
 41 42  1  0  0  0  0
 41 74  1  0  0  0  0
 41 75  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 76  1  0  0  0  0
 43 77  1  0  0  0  0
 44 78  1  0  0  0  0
 44 79  1  0  0  0  0
 45 46  1  0  0  0  0
 45 80  1  0  0  0  0
 45 81  1  0  0  0  0
 46 82  1  0  0  0  0
 46 83  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-01-24, 971👍, 0💬