Molecule FYI-1003002

A

Molecule Summary:

ID: FYI-1003002
Names:
InChIKey: TUMRORMRDXGTFP-UHFFFAOYSA-N
SMILES: COc6ccc(C(=O)OC1C(O)C(O)COC1OC5CC4C3CC=C2CC(O)CCC2(C)C3CCC4(C)C5(O)C(C)C(=O)CCC(C)C)cc6

Received at FYIcenter.com on: 2023-05-05

Molecule ID: FYI-1003002 Edit

Molecule Structure InChIKey: TUMRORMRDXGTFP-UHFFFAOYSA-N

Molecule Structure SMILES String: COc6ccc(C(=O)OC1C(O)C(O)COC1OC5CC4C3CC=C2CC(O)CCC2(C)C3CCC4(C)C5(O)C(C)C(=O)CCC(C)C)cc6

Download SDF Download SVG Structure in 2D SDF:

FYI-1003002
FYIcenter.com

 50 55  0  0  0  0  0  0  0  0999 V2000
   14.1913    9.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9771   10.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9771   11.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7629    9.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5487   10.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3345    9.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3345    7.9929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1202   10.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1202   11.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9060    9.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6252    9.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6870    8.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3881    7.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7595    8.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6976    6.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643    5.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8930    5.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9548    6.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5834    6.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1501    4.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0883    3.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4597    4.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3978    2.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9646    1.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5932    1.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6550    2.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1600    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8311    4.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1070    8.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3337   11.3367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0003   11.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7088   13.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3753   13.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3334   12.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6249   11.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9583   10.8317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.0697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839   14.9460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7507   14.0795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   13.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3756   12.2748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1260   14.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4595   14.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5015   15.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2099   16.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8765   16.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8345   15.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2519   17.3989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9604   18.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0748    8.7569    0.0000 O   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  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 14 10  1  0  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
 18 13  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 22 17  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 25  1  0  0  0  0
 28 22  1  0  0  0  0
 29 14  1  0  0  0  0
 30 11  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 31  1  0  0  0  0
 37 34  1  0  0  0  0
 38 33  1  0  0  0  0
 39 32  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  2  0  0  0  0
 42 40  1  0  0  0  0
 43 42  2  0  0  0  0
 44 43  1  0  0  0  0
 45 44  2  0  0  0  0
 46 45  1  0  0  0  0
 47 46  2  0  0  0  0
 47 42  1  0  0  0  0
 48 45  1  0  0  0  0
 49 48  1  0  0  0  0
 50 10  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003002-3D
FYIcenter.com

108113  0  0  1  0  0  0  0  0999 V2000
    6.2240   -5.0897   -1.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4314   -4.4929   -0.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3914   -3.1269   -0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0880   -2.2674   -1.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9464   -0.8624   -1.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1533   -0.3322    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1714    1.1427    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8955    1.9104   -0.3608 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2847    1.5436    1.2088 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4773    2.8970    1.7215 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5822    2.6961    2.7728 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1308    3.9216    3.2595 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0443    1.8256    3.9231 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0062    1.7318    4.9715 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7217    2.3913    4.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7500    2.6176    3.4234 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1837    3.4972    2.3920 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1771    3.8437    1.3965 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7789    3.7264    1.7043 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.2577    4.1500    0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0723    3.1378   -0.6173 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.6786    2.8579   -1.9550 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.1474    3.5245   -3.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6848    2.5918   -4.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1513    1.7376   -4.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3518    1.8494   -6.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7452    2.4512   -6.4973 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.9971    2.4946   -7.8975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8568    1.6625   -5.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6290    1.6139   -4.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2391    1.0797   -3.8885 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.1657   -0.4342   -4.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0201    1.3373   -2.3252 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.0460    0.3218   -1.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0344    0.5287   -0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5320    1.9200    0.1688 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0177    1.8539   -0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2841    2.2653    1.7778 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9722    1.2361    2.4587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0838    2.5254    2.6779 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.2616    1.5650    2.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7745    2.8562    4.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5099    1.9829    5.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9199    4.3279    4.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2470    4.6074    5.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3955    6.0444    5.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3386    7.1290    4.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7115    6.1736    6.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4584   -1.2080    0.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5784   -2.5989    0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1294   -6.1758   -1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2825   -4.8359   -1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8594   -4.8123   -2.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7089   -2.6169   -1.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -0.1994   -1.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7838    3.5674    0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4333    2.1609    2.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4725    4.4002    3.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8631    0.8068    3.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7199    2.3693    4.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8899    3.3222    5.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2932    1.6851    5.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4393    4.4524    2.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5982    4.3530    2.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1481    5.1939    0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3265    4.0200    0.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9530    3.6909   -0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6383    3.3872   -1.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9915    4.1340   -2.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4951    4.2544   -3.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7529    2.5234   -4.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2325    0.8830   -6.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3949    2.5132   -6.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7767    3.4901   -6.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9353    1.5877   -8.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9212    0.6522   -6.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8308    2.1219   -6.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4053    0.9905   -3.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7610    2.6230   -3.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4057   -0.6579   -5.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8607   -1.0126   -3.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1445   -0.8555   -4.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9804    1.1204   -1.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9320    0.3633   -2.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3894   -0.7038   -1.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7369   -0.2214    0.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9301    0.3130    0.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0400    1.7826   -1.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5387    0.9904   -0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309    2.7564   -0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9257    1.3750    2.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5638    3.4632    2.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9756    0.5304    2.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8032    1.6657    1.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9886    1.8192    3.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8242    5.0090    3.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0771    4.5446    5.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3524    3.8995    6.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0737    4.4037    4.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5734    6.2337    6.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1055    6.9744    4.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3607    7.1633    4.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5045    8.1252    5.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5779    6.0052    6.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8164    7.1783    7.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7670    5.4391    7.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8243   -0.8515    1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0360   -3.2748    1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 50  2  0  0  0  0
  4  5  2  0  0  0  0
  4 54  1  0  0  0  0
  5  6  1  0  0  0  0
  5 55  1  0  0  0  0
  6  7  1  0  0  0  0
  6 49  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 10 56  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 57  1  0  0  0  0
 12 58  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 59  1  0  0  0  0
 14 60  1  0  0  0  0
 15 16  1  0  0  0  0
 15 61  1  0  0  0  0
 15 62  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 63  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 19 64  1  0  0  0  0
 20 21  1  0  0  0  0
 20 65  1  0  0  0  0
 20 66  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 21 67  1  0  0  0  0
 22 23  1  0  0  0  0
 22 33  1  0  0  0  0
 22 68  1  0  0  0  0
 23 24  1  0  0  0  0
 23 69  1  0  0  0  0
 23 70  1  0  0  0  0
 24 25  2  0  0  0  0
 24 71  1  0  0  0  0
 25 26  1  0  0  0  0
 25 31  1  0  0  0  0
 26 27  1  0  0  0  0
 26 72  1  0  0  0  0
 26 73  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 74  1  0  0  0  0
 28 75  1  0  0  0  0
 29 30  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
 30 31  1  0  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 80  1  0  0  0  0
 32 81  1  0  0  0  0
 32 82  1  0  0  0  0
 33 34  1  0  0  0  0
 33 83  1  0  0  0  0
 34 35  1  0  0  0  0
 34 84  1  0  0  0  0
 34 85  1  0  0  0  0
 35 36  1  0  0  0  0
 35 86  1  0  0  0  0
 35 87  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 88  1  0  0  0  0
 37 89  1  0  0  0  0
 37 90  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 91  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 92  1  0  0  0  0
 41 93  1  0  0  0  0
 41 94  1  0  0  0  0
 41 95  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 96  1  0  0  0  0
 44 97  1  0  0  0  0
 45 46  1  0  0  0  0
 45 98  1  0  0  0  0
 45 99  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46100  1  0  0  0  0
 47101  1  0  0  0  0
 47102  1  0  0  0  0
 47103  1  0  0  0  0
 48104  1  0  0  0  0
 48105  1  0  0  0  0
 48106  1  0  0  0  0
 49 50  1  0  0  0  0
 49107  1  0  0  0  0
 50108  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-31, 1622👍, 0💬