Molecule FYI-1005303

A

Molecule Summary:

ID: FYI-1005303
Names:
InChIKey: DUKLNZZWRORLKO-VQHVLOKHSA-N
SMILES: COc4ccc(/C=C/C(=O)c3cc(OC)c(C1CC2CCC1(C)C2(C)C)cc3O)cc4OC

Received at FYIcenter.com on: 2023-10-23

Molecule ID: FYI-1005303 Edit

Molecule Structure InChIKey: DUKLNZZWRORLKO-VQHVLOKHSA-N

Molecule Structure SMILES String: COc4ccc(/C=C/C(=O)c3cc(OC)c(C1CC2CCC1(C)C2(C)C)cc3O)cc4OC

Download SDF Download SVG Structure in 2D SDF:

FYI-1005303
FYIcenter.com

 33 36  0  0  0  0  0  0  0  0999 V2000
    6.6368    2.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6368    3.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4368    4.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2367    3.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2367    2.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4368    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8368    4.1570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8368    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8368    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0369    2.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2369    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4370    2.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6370    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8370    2.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8370    3.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6370    4.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4370    3.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0371    4.1570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2371    3.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0371    1.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0243    4.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0243    1.3786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    2.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0242    5.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    6.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5994    5.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5994    4.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3831    4.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9543    6.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0243    2.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  2  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 12 13  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 22 29  1  0  0  0  0
 22 25  1  0  0  0  0
 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 29 33  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005303-3D
FYIcenter.com

 67 70  0  0  1  0  0  0  0  0999 V2000
    8.1948  -10.8465   -1.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2493  -10.5800   -2.6956 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7059   -9.3918   -3.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6118   -8.2747   -2.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0968   -7.0588   -2.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6867   -6.9237   -4.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -5.6437   -4.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2380   -5.1984   -5.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5517   -3.9608   -6.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2658   -3.0582   -5.4274 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2577   -3.8347   -7.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2555   -2.5484   -8.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9343   -2.3411   -9.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9170   -1.1002  -10.1594 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9403    0.0272   -9.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6117   -3.4387  -10.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1599   -3.2486  -11.8577 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1568   -4.3217  -12.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8293   -4.8359  -13.6836 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0803   -5.6513  -13.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0888   -4.5652  -12.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594   -3.2610  -12.9957 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1098   -2.0043  -13.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4295   -3.5541  -14.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2489   -3.8230  -15.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3798   -2.4964  -14.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6557   -4.7221   -9.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9559   -4.9210   -8.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9084   -6.1951   -7.9879 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7847   -8.0408   -4.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2880   -9.2666   -4.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3476  -10.2206   -5.4259 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1731  -11.5728   -5.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4839  -11.8901   -1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1783  -10.7196   -0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9087  -10.2238   -0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9593   -8.3043   -1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0388   -6.2141   -2.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5617   -5.0687   -3.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7910   -5.7491   -6.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5086   -1.7177   -7.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778    0.9237   -9.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9150    0.1311   -8.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1320   -0.0263   -8.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6258   -2.2897  -11.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1948   -3.8480  -12.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9183   -5.1386  -11.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1427   -5.3927  -14.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4686   -6.2303  -14.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8763   -6.3630  -12.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9572   -4.5657  -13.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4878   -4.7323  -11.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6657   -1.8538  -12.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4906   -1.1168  -13.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8415   -2.0558  -13.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0488   -4.5582  -15.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7165   -2.9011  -15.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5928   -4.1986  -16.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7409   -2.1585  -13.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7145   -2.8943  -15.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8643   -1.6024  -15.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4345   -5.5972  -10.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7615   -6.8247   -8.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4467   -7.9800   -5.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9171  -12.1494   -5.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3477  -11.6846   -4.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1049  -11.9899   -4.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 31  2  0  0  0  0
  4  5  2  0  0  0  0
  4 37  1  0  0  0  0
  5  6  1  0  0  0  0
  5 38  1  0  0  0  0
  6  7  1  0  0  0  0
  6 30  2  0  0  0  0
  7  8  2  0  0  0  0
  7 39  1  0  0  0  0
  8  9  1  0  0  0  0
  8 40  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  2  0  0  0  0
 12 13  2  0  0  0  0
 12 41  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  2  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 17 45  1  0  0  0  0
 18 19  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 19 48  1  0  0  0  0
 20 21  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 22  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 27 28  1  0  0  0  0
 27 62  1  0  0  0  0
 28 29  1  0  0  0  0
 29 63  1  0  0  0  0
 30 31  1  0  0  0  0
 30 64  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 65  1  0  0  0  0
 33 66  1  0  0  0  0
 33 67  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-02, 1868👍, 0💬