Molecule FYI-1004902

A

Molecule Summary:

ID: FYI-1004902
Names:
InChIKey: LNYKVOYICCRINI-LYBHJNIJSA-O
SMILES: CC[NH+]=c4ccc3nc2ccc1cc(N(CC)CC)ccc1c2oc3c4C

Received at FYIcenter.com on: 2023-09-28

Molecule ID: FYI-1004902 Edit

Molecule Structure InChIKey: LNYKVOYICCRINI-LYBHJNIJSA-O

Molecule Structure SMILES String: CC[NH+]=c4ccc3nc2ccc1cc(N(CC)CC)ccc1c2oc3c4C

Download SDF Download SVG Structure in 2D SDF:

FYI-1004902
FYIcenter.com

 27 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   11.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   12.5999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   13.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   12.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   13.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.5999    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
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 12  7  1  0  0  0  0
 13 12  2  0  0  0  0
 13  4  1  0  0  0  0
 14 13  1  0  0  0  0
 15 10  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  9  1  0  0  0  0
 19 16  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 15  1  0  0  0  0
 23 20  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 23  1  0  0  0  0
 27 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004902-3D
FYIcenter.com

 53 56  0  0  0  0  0  0  0  0999 V2000
    0.7895    0.1405   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2811   -0.0206   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0523    0.7984   -1.0189 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.3305    0.9303   -1.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8120    1.8405   -2.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1135    2.0417   -2.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1723    1.3755   -1.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4272    1.5829   -1.9941 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3646    0.8979   -1.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7355    1.0577   -1.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6635    0.3718   -0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2468   -0.4925    0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1375   -1.1843    1.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6919   -2.0000    2.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5678   -2.5813    3.3114 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7935   -3.2262    2.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0146   -2.3883    3.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0971   -3.0017    4.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7252   -1.8014    5.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3088   -2.1504    2.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4170   -1.4998    1.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8677   -0.6560    0.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9615    0.0373   -0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6369   -0.1730    0.1052 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6886    0.4747   -0.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3936    0.2499   -0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0592   -0.6910    0.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2622   -0.4764    0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4740   -0.1842   -1.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4752    1.1784   -0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5487   -1.0677   -0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5502    0.3140    0.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4409    1.3261   -1.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0845    2.3597   -2.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4532    2.7035   -3.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0926    1.7226   -2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7266    0.5285   -0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2056   -1.0312    1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7563   -3.4245    1.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9024   -4.2110    3.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0073   -1.4348    2.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9287   -2.9238    2.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0590   -2.1686    4.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8901   -3.5462    5.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2630   -3.7090    4.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5855   -1.1376    5.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3968   -2.1349    6.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9130   -1.2100    5.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8793   -2.7819    3.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3562   -1.6542    1.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9350   -1.1130    1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4989   -1.5542    0.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5064   -0.1698    1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3  4  2  3  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  2  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  2  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  2  0  0  0  0
 10 11  2  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  2  0  0  0  0
 13 14  2  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 21  2  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-10-11, 1726👍, 0💬