Molecule FYI-1002109

A

Molecule Summary:

ID: FYI-1002109
Names:
InChIKey: PQXKDMSYBGKCJA-CVTJIBDQSA-N
SMILES: O=C3[C@H]2[C@@H]1CC[C@@H](C1)[C@H]2C(=O)N3C[C@@H]4CCCC[C@H]4CN7CCN(c5nsc6ccccc56)CC7

Received at FYIcenter.com on: 2023-01-31

Molecule ID: FYI-1002109 Edit

Molecule Structure InChIKey: PQXKDMSYBGKCJA-CVTJIBDQSA-N

Molecule Structure SMILES String: O=C3[C@H]2[C@@H]1CC[C@@H](C1)[C@H]2C(=O)N3C[C@@H]4CCCC[C@H]4CN7CCN(c5nsc6ccccc56)CC7

Download SDF Download SVG Structure in 2D SDF:

FYI-1002109
FYIcenter.com

 35 41  0  0  1  0  0  0  0  0999 V2000
    1.1521   13.1428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8842   14.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4594   16.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8842   18.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2588   18.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6836   16.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5715   16.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2588   14.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4594   13.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6836   13.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910   13.1428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5715   12.7595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5715   11.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3810   10.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1906   11.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1906    8.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3810    9.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5715    8.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5715    7.2609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7621    6.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7621    5.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5715    4.5116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3810    5.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3810    6.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5715    3.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6836    2.3289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2588    1.0216    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8842    1.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9644    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6197    0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1949    1.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1148    2.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4594    2.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  1  0  0  0
  5  4  1  0  0  0  0
  6  5  1  1  0  0  0
  7  6  1  0  0  0  0
  7  3  1  0  0  0  0
  8  6  1  0  0  0  0
  8  2  1  0  0  0  0
  2  9  1  6  0  0  0
  8 10  1  6  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  1  0  0  0
 15 14  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
 19 14  1  0  0  0  0
 19 20  1  6  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
 26 25  1  0  0  0  0
 26 21  1  0  0  0  0
 27 24  1  0  0  0  0
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 32 31  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
 35 27  1  0  0  0  0
 35 30  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002109-3D
FYIcenter.com

 71 77  0     1  0  0  0  0  0999 V2000
    8.0833    0.1222   -0.9898 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0396    1.3063    2.2361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0869   -0.7080   -1.9288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7368    0.1678    0.2137 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6822   -1.5476   -0.7495 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4268   -0.7544   -0.6481 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7362   -0.8071   -1.2429 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3506    2.3597    0.4225 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3732    1.3874   -1.5865 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8877    0.9218    0.7268 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9030    0.2525   -0.6562 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7416    2.6317   -0.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8512    2.3150    0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8669    1.6437   -1.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4544    0.8345    1.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4776   -0.1747   -0.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3133   -0.0852    0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0096   -1.5861    0.3391 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4899   -1.8840    0.3676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7149   -2.2372    1.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2331   -3.3979    0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4417   -3.7352    1.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2412   -1.3217   -0.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9474   -4.0269    1.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3693   -1.0699   -1.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2242   -0.8780    0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8702   -1.3489   -1.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7276   -1.1329    0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7006   -0.2306   -0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9581    0.9954    0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3082    1.3323   -0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1143    1.8514    0.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8469    2.4859    0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6408    3.0037    1.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9896    3.3148    1.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0929    3.0909    1.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1363    1.2359   -2.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5306    0.4066    1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5543   -0.6270   -0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6477    2.6250   -0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0946    3.5669   -1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2664    3.3269    0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4367    1.7541    0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4605    0.7242   -1.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2901    2.3281   -2.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9129    0.4040    1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8637    0.3926   -0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4169   -2.0466   -0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1355   -1.4125    1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8001   -2.0971    1.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3842   -1.7586    2.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8369   -3.6122    0.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5703   -3.8912   -0.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9157   -4.1480    2.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8971   -4.2382    0.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0556   -0.2485   -0.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1473   -1.8089   -1.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7838   -5.1105    1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5161   -3.6403    2.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.5844   -2.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2023    0.0062   -2.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0339    0.2027    0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7925   -1.2587    1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0616   -2.4294   -1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3541   -0.9300   -2.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1064   -0.6041    1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9050   -2.2005    0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0525    1.6511    0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8989    2.7332    0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9879    3.6630    1.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3830    4.2146    1.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 31  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  2  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 23  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 29  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 36  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 38  1  0  0  0  0
 11 16  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 17 18  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 48  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  0  0  0  0
 19 49  1  0  0  0  0
 20 22  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 24  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 24  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 25 27  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 28  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 32 68  1  0  0  0  0
 33 35  1  0  0  0  0
 33 69  1  0  0  0  0
 34 35  2  0  0  0  0
 34 70  1  0  0  0  0
 35 71  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-07-11, 1797👍, 0💬