Molecule FYI-1006077

A

Molecule Summary:

ID: FYI-1006077
Names:
InChIKey: IMEXUOSFWFZJGE-QWQFASRJSA-N
SMILES: C[C@H]6CCC=[N+](Cc5cc(C(F)(F)F)c4c[n+](c3cccc([C@@]2(c1nncn1C)C[C@H](C)C2)c3)c(=O)c4c5)C6

Received at FYIcenter.com on: 2023-11-25

Molecule ID: FYI-1006077 Edit

Molecule Structure InChIKey: IMEXUOSFWFZJGE-QWQFASRJSA-N

Molecule Structure SMILES String: C[C@H]6CCC=[N+](Cc5cc(C(F)(F)F)c4c[n+](c3cccc([C@@]2(c1nncn1C)C[C@H](C)C2)c3)c(=O)c4c5)C6

Download SDF Download SVG Structure in 2D SDF:

FYI-1006077
FYIcenter.com

 39 44  0  0  1  0  0  0  0  0999 V2000
   14.1554    3.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1554    5.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3716    5.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3716    7.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1554    7.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9394    7.2748    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.7232    7.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5072    7.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2912    7.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0750    7.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8590    7.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1568    6.7609    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6428    8.6791    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5610    9.1930    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0750    5.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0316    4.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6027    3.6482    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.9005    2.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6027    1.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9005    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4963    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7943    1.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3901    1.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9274    2.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2382    2.9509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4030    4.2411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1056    4.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1937    3.7107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7938    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3971    0.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4042    1.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3971    2.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5237    2.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9992    3.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9388    2.7515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2912    5.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5072    5.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9394    5.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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  2  0  0  0  0
  6  7  1  6  0  0  0
  8  7  1  0  0  0  0
  9  8  2  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 11  1  0  0  0  0
 14 11  1  0  0  0  0
 15 10  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
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  6  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
 28 24  1  0  0  0  0
 29 28  1  0  0  0  0
 30 23  1  0  0  0  0
 31 30  1  0  0  0  0
 31 32  1  1  0  0  0
 33 31  1  0  0  0  0
 33 23  1  0  0  0  0
 34 22  2  0  0  0  0
 34 18  1  0  0  0  0
 35 17  1  0  0  0  0
 36 35  2  0  0  0  0
 37 35  1  0  0  0  0
 37 15  1  0  0  0  0
 38 37  2  0  0  0  0
 38  8  1  0  0  0  0
 39  6  1  0  0  0  0
 39  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006077-3D
FYIcenter.com

 71 76  0  0  1  0  0  0  0  0999 V2000
   19.5372    4.3963   16.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7591    4.8506   17.7845 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4003    6.0478   18.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3587    7.2794   17.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0825    7.4640   16.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2288    6.5024   16.6938 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.0158    6.6826   15.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2222    6.2055   14.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6925    7.1013   13.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8087    6.7309   12.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1429    7.7616   10.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3215    9.0037   11.4950 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.2687    7.4404   10.3039 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.1496    7.8532   10.0642 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.4890    5.4201   11.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5330    4.6890   10.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9244    3.5527   10.5068 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.9423    2.5284    9.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0979    2.1978    8.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0557    1.1233    7.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8382    0.5060    7.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6266    0.9427    8.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1736    0.6273    7.5299 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3326   -0.3083    8.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4458    0.1760    9.2654 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8189   -0.8728    9.8850 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3445   -1.9793    9.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3063   -1.6778    8.4980 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0971   -2.6565    7.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4130    1.9635    7.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1459    1.4081    5.7448 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7260    0.9513    5.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1885    0.3000    6.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7377    1.8605    9.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5558    3.3375   12.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1265    2.2957   12.4236 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9738    4.5672   12.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8605    4.9028   14.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3160    5.2051   17.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5792    4.1807   16.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5366    5.1476   15.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0953    3.4832   16.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7494    4.0076   18.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4334    5.8246   18.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8525    6.2566   19.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1708    7.2404   16.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5331    8.1806   18.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9183    8.4164   16.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7367    7.7430   15.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1880    6.1363   16.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9255    8.1354   13.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9769    5.0638    9.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0551    2.6829    9.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9617    0.7845    7.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8279   -0.2740    6.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0745   -2.9857    9.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7582   -3.6597    8.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1432   -2.5336    8.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9667   -2.5361    6.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0533    2.8561    7.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5244    2.2246    7.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4662    2.1025    4.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3356    0.3031    6.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6858    0.3996    4.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0600    1.8156    5.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1367    0.5220    5.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8815   -0.6979    5.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8145    2.1543    9.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4571    4.1806   14.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8535    4.4206   16.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7163    5.3386   18.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  2  3  1  0  0  0  0
  2 39  1  0  0  0  0
  2  1  1  0  0  0  0
  2 43  1  1  0  0  0
  3  4  1  0  0  0  0
  3 44  1  0  0  0  0
  3 45  1  0  0  0  0
  4  5  1  0  0  0  0
  4 46  1  0  0  0  0
  4 47  1  0  0  0  0
  5  6  2  0  0  0  0
  5 48  1  0  0  0  0
  6  7  1  0  0  0  0
  6 39  1  0  0  0  0
  7  8  1  0  0  0  0
  7 49  1  0  0  0  0
  7 50  1  0  0  0  0
  8  9  1  0  0  0  0
  8 38  2  0  0  0  0
  9 10  2  0  0  0  0
  9 51  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  2  0  0  0  0
 16 17  2  0  0  0  0
 16 52  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  2  0  0  0  0
 19 20  2  0  0  0  0
 19 53  1  0  0  0  0
 20 21  1  0  0  0  0
 20 54  1  0  0  0  0
 21 22  2  0  0  0  0
 21 55  1  0  0  0  0
 22 34  1  0  0  0  0
 23 30  1  0  0  0  0
 23 33  1  0  0  0  0
 23 24  1  1  0  0  0
 23 22  1  0  0  0  0
 24 25  2  0  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 56  1  0  0  0  0
 28 29  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 30 31  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 62  1  6  0  0  0
 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
 32 65  1  0  0  0  0
 33 66  1  0  0  0  0
 33 67  1  0  0  0  0
 34 68  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 69  1  0  0  0  0
 39 70  1  0  0  0  0
 39 71  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-12-01, 2097👍, 0💬