Molecule FYI-1005760

A

Molecule Summary:

ID: FYI-1005760
Names:
InChIKey: NIZFCRZRBBERQF-UPLDFCNLSA-N
SMILES: CN1C2CC(CC1C3C2O3)OC(=O)C(COC4C(C(C(C(O4)C(=O)O)O)O)O)C5=CC=CC=C5

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

Molecule ID: FYI-1005760 Edit

Molecule Structure InChIKey: NIZFCRZRBBERQF-UPLDFCNLSA-N

Molecule Structure SMILES String: CN1C2CC(CC1C3C2O3)OC(=O)C(COC4C(C(C(C(O4)C(=O)O)O)O)O)C5=CC=CC=C5

Download SDF Download SVG Structure in 2D SDF:

FYI-1005760
FYIcenter.com

 63 67  0     1  0  0  0  0  0999 V2000
   14.1164   -0.4910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6877   -2.2908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2968   -1.0646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2096   -0.0684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2305   -1.1510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7305   -0.2850    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8988   -0.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7078    0.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9465   -3.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3301    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4641   -2.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981   -2.5950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7320   -2.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320   -1.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3301    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3508   -1.6822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1556    0.5492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8055   -1.8871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1555    0.4512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2800   -0.5504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7568   -1.1930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2051    1.1820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3947    1.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2742    0.0673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3476   -3.4172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1069   -3.8556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5453   -3.0962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    0.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    0.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  6  0  0  0
 13  1  1  6  0  0  0
  2 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  2  0  0  0  0
  4 22  1  0  0  0  0
 24  4  1  1  0  0  0
  5 24  1  0  0  0  0
  5 28  1  0  0  0  0
 25  6  1  6  0  0  0
  6 57  1  0  0  0  0
 26  7  1  1  0  0  0
  7 58  1  0  0  0  0
 27  8  1  6  0  0  0
  8 59  1  0  0  0  0
  9 31  1  0  0  0  0
  9 63  1  0  0  0  0
 10 31  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  1  0  0  0
 15 17  1  0  0  0  0
 15 38  1  6  0  0  0
 16 18  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 29  2  0  0  0  0
 23 30  1  0  0  0  0
 24 25  1  0  0  0  0
 24 50  1  0  0  0  0
 25 26  1  0  0  0  0
 25 51  1  0  0  0  0
 26 27  1  0  0  0  0
 26 52  1  0  0  0  0
 27 28  1  0  0  0  0
 27 53  1  0  0  0  0
 28 31  1  1  0  0  0
 28 54  1  0  0  0  0
 29 32  1  0  0  0  0
 29 55  1  0  0  0  0
 30 33  2  0  0  0  0
 30 56  1  0  0  0  0
 32 34  2  0  0  0  0
 32 60  1  0  0  0  0
 33 34  1  0  0  0  0
 33 61  1  0  0  0  0
 34 62  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005760-3D
FYIcenter.com

 63 67  0     1  0  0  0  0  0999 V2000
    6.4701    1.7188    0.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5729   -0.5628   -0.6206 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2361   -2.5791    0.2728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0672   -0.0859   -0.4700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3111    0.5121   -0.2464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3142    2.5362    0.2656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3982    4.5145   -0.3795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9537    3.6415    0.6946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6099    1.5343    0.3847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6937   -0.0537   -0.9697 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8649    2.5692    0.1661 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745    1.1413   -0.6649 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4210    0.8821    0.7864 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3664    1.9449   -1.0796 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1257    1.5387    1.1972 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2237    0.9968   -1.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9555    0.5457    1.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760   -0.0344   -0.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4451    3.8720    0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3815   -1.8637   -0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0574   -2.2832   -0.5215 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0351   -1.3431    0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2863   -3.7424   -0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9783    0.8151    0.1579 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6042    2.2356   -0.2661 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6176    3.2543    0.2563 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0520    2.8176   -0.0427 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2706    1.3662    0.3654 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0726   -4.7391   -1.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100   -4.0839    1.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5722    0.8531   -0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2827   -6.0775   -0.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9201   -5.4222    1.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7064   -6.4190    0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9258    0.3795   -1.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6550   -0.0774    1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5861    2.6686   -1.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1544    1.9396    2.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3278    1.5810   -1.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4948    0.4578   -2.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0593   -0.2800    1.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0079    1.0407    1.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6215   -0.8366   -0.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0108    4.2739    1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    4.5806   -0.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5317    3.8733    0.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1999   -2.1745   -1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7223   -1.1808    1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478   -1.7648    0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8896    0.7188    1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5199    2.3013   -1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4777    3.4270    1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2766    2.9639   -1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2585    1.2169    1.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598   -4.4864   -2.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8684   -3.3368    1.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3650    2.4746    1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4936    4.3896   -1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7711    3.5163    1.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1156   -6.8537   -1.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458   -5.6890    2.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8689   -7.4612    0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4746    1.2130    0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  2  0  0  0  0
  4 22  1  0  0  0  0
  4 24  1  0  0  0  0
  5 24  1  0  0  0  0
  5 28  1  0  0  0  0
  6 25  1  0  0  0  0
  6 57  1  0  0  0  0
  7 26  1  0  0  0  0
  7 58  1  0  0  0  0
  8 27  1  0  0  0  0
  8 59  1  0  0  0  0
  9 31  1  0  0  0  0
  9 63  1  0  0  0  0
 10 31  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 29  2  0  0  0  0
 23 30  1  0  0  0  0
 24 25  1  0  0  0  0
 24 50  1  0  0  0  0
 25 26  1  0  0  0  0
 25 51  1  0  0  0  0
 26 27  1  0  0  0  0
 26 52  1  0  0  0  0
 27 28  1  0  0  0  0
 27 53  1  0  0  0  0
 28 31  1  0  0  0  0
 28 54  1  0  0  0  0
 29 32  1  0  0  0  0
 29 55  1  0  0  0  0
 30 33  2  0  0  0  0
 30 56  1  0  0  0  0
 32 34  2  0  0  0  0
 32 60  1  0  0  0  0
 33 34  1  0  0  0  0
 33 61  1  0  0  0  0
 34 62  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-18, 601👍, 0💬