Molecule FYI-1005720

A

Molecule Summary:

ID: FYI-1005720
Names:
InChIKey: RKUNBYITZUJHSG-PJPHBNEVSA-N
SMILES: CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3

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

Molecule ID: FYI-1005720 Edit

Molecule Structure InChIKey: RKUNBYITZUJHSG-PJPHBNEVSA-N

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

Download SDF Download SVG Structure in 2D SDF:

FYI-1005720
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
    8.2838    1.0576    0.0000 C   0  0  2  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
    9.6827    0.5488    0.0000 C   0  0  0  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
    7.0628    0.1919    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
    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  3  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
    8.0638    0.2366    0.0000 H   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
    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
   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
    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
    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
    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  1  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  0  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-1005720-3D
FYIcenter.com

 44 46  0     1  0  0  0  0  0999 V2000
   -0.3627    0.3694    0.8291 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6817   -0.5873   -0.9870 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7298    2.9774    0.2128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2700    0.5499   -0.1920 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4977   -0.1941   -1.2050 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0753   -0.2608    1.0250 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8296   -1.6658   -0.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2133   -1.7103    0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0131    0.1194   -0.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6501    0.0458    1.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5755   -0.2876    0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6777    0.7007   -0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7053    0.1329    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275    0.8965    0.5049 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2072    0.1270    0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9529    2.3125   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6767   -0.7645    1.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8636    0.3421   -0.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8510   -1.4701    0.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0378   -0.3636   -1.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5315   -1.2697   -0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7444    0.1034   -2.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7917   -0.0180    1.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9945   -2.3372   -1.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6836   -1.9873   -1.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2503   -2.0526    0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5830   -2.4053    1.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4336   -0.4021   -1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8287    1.1910   -1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5769    1.1061    1.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4431   -0.5144    2.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3936   -1.3700    0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7688    1.2985   -1.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2092    1.2474    0.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1989   -0.2481   -0.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8222    0.9914    1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0378    2.3290   -1.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7744    2.9019    0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520   -0.9288    2.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5032    1.0133   -1.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0262    2.5635   -0.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2349   -2.1764    1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5647   -0.2130   -2.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4448   -1.8204   -0.5057 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  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  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  0  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
$$$$

✍: FYIcenter.com

2023-11-18, 1306👍, 0💬