Molecule FYI-1006081

A

Molecule Summary:

ID: FYI-1006081
Names:
InChIKey: RKUNBYITZUJHSG-OFQRWUPVSA-N
SMILES: CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3

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

Molecule ID: FYI-1006081 Edit

Molecule Structure InChIKey: RKUNBYITZUJHSG-OFQRWUPVSA-N

Molecule Structure SMILES String: CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3

Download SDF Download SVG Structure in 2D SDF:

FYI-1006081
FYIcenter.com

 44 46  0     1  0  0  0  0  0999 V2000
    5.2940    0.4091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8864   -1.2185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.6170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8060    3.0061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5426    2.0235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2838    1.0576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9415    1.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5094    1.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628    0.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2337    0.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3060    3.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1204   -0.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1807   -0.9177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0070   -1.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4146   -0.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0673   -2.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7731   -2.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937   -3.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5994   -3.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6597   -3.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7626    2.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0638    0.2366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5355    1.3369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1365    2.1032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4878   -0.0398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2767    0.3710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5043    2.3324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8950    1.7962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6569   -0.2768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4794   -0.2672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7803    1.1740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8429    4.1822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9960    4.4091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7690    3.5622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2884   -0.3071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896    0.1236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1046    0.2620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5924   -1.8460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3557   -2.3333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3111   -3.4414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0744   -3.9287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5521   -4.4827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  3 41  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  6  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  6  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  1  0  0  0
 14 36  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  2  0  0  0  0
 18 40  1  0  0  0  0
 19 21  2  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006081-3D
FYIcenter.com

 44 46  0  0  1  0  0  0  0  0999 V2000
    1.3352   -0.8018   -0.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2369   -1.8805   -0.3804 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605   -3.2627    0.1004 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3291   -3.8442   -0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2493   -2.6156   -0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3746   -1.4744    0.3875 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9564   -1.3706    1.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6930   -2.1978    2.3279 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.8567   -3.5282    1.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4068   -1.8588    1.7575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5661   -1.0255    2.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4575   -0.2915    3.1582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7206   -1.0809    1.1707 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.6633   -2.2660    0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6163   -3.5599    0.7628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1112   -0.9664    1.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7108    0.2919    1.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0391    0.4105    2.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7848   -0.7350    2.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1891   -1.9842    2.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8666   -2.1007    2.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8961   -0.0100   -1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9098   -0.2813    0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5494   -1.0760   -1.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1458   -3.7613   -0.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3136   -4.2478   -1.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6752   -4.6498    0.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5356   -2.3580   -1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1748   -2.8000    0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8362   -0.5387    0.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7563   -0.3210    2.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8063   -1.6931    2.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6094   -2.2736    3.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0046   -4.1873    1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287   -4.0385    2.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5715   -0.1894    0.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7904   -2.2097   -0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5257   -2.2438   -0.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8515   -3.5585    1.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1614    1.1974    1.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5043    1.3878    2.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8246   -0.6458    2.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7651   -2.8865    2.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4442   -3.1037    2.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  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
 13 16  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  2  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  2  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-12-01, 2366👍, 0💬