Molecule FYI-1006688

A

Molecule Summary:

ID: FYI-1006688
Names:
InChIKey: MLZDXLKUYJKGMA-UHFFFAOYSA-N
SMILES: COc2cc(O)c(C(=O)c1ccccc1)c(O)c2c5cc(O)c4oc3cccc(O)c3c(=O)c4c5O

Received at FYIcenter.com on: 2024-01-11

Molecule ID: FYI-1006688 Edit

Molecule Structure InChIKey: MLZDXLKUYJKGMA-UHFFFAOYSA-N

Molecule Structure SMILES String: COc2cc(O)c(C(=O)c1ccccc1)c(O)c2c5cc(O)c4oc3cccc(O)c3c(=O)c4c5O

Download SDF Download SVG Structure in 2D SDF:

FYI-1006688
FYIcenter.com

 36 40  0  0  0  0  0  0  0  0999 V2000
    8.4871    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  3  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  2  1  0  0  0  0
 12 11  2  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  2  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
 19 18  1  0  0  0  0
 20 18  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 27 22  1  0  0  0  0
 28 21  2  0  0  0  0
 29 20  1  0  0  0  0
 30 29  1  0  0  0  0
 31 29  2  0  0  0  0
 32 17  2  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 16  2  0  0  0  0
 35 11  1  0  0  0  0
 36 35  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006688-3D
FYIcenter.com

 54 58  0     0  0  0  0  0  0999 V2000
   -4.3157    0.7949    1.2960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895   -0.5988   -1.3417 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5279    2.9350   -1.8205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7672    2.6741    2.4795 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7192   -0.2173    1.5978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8127   -1.7239   -1.5568 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972    1.8788   -1.0684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1474   -2.8715   -1.7883 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9478    0.5627    2.0308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3073    1.1746    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4234    0.0520   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0934    1.3518   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0765    0.1963   -0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0011    0.8769    0.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2592   -0.9708   -0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6641   -1.0422   -0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8806    2.0023    1.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2260    1.8544    1.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0719    0.6450    0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1115   -0.1535    0.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4618    2.2304   -1.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4187    0.8170    0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7871    1.6956   -0.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8086    2.4023   -1.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5353   -1.9812   -0.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4415   -0.2039    1.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4446    0.0794    1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8628   -2.0266   -0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3154   -1.1398    0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9254   -1.2622    0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9087   -1.9260    1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3919   -1.8529   -0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0079    3.8063   -2.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3584   -3.1805    0.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417   -3.1075   -0.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8249   -3.7712   -0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2807    2.7657    1.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1667    3.0672   -2.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8043    0.4824    1.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5522   -2.7516   -0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3495   -1.1779    0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1241   -1.2356   -1.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0822    3.2853    2.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7578   -0.2536    1.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6732    1.3550   -0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3410   -1.4885    2.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6255   -1.3691   -1.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2105   -2.7500   -2.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1317    4.2834   -3.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5127    3.2540   -3.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6270    4.6110   -2.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1239   -3.6977    1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4265   -3.5679   -1.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1751   -4.7480   -0.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 20  1  0  0  0  0
  2 13  1  0  0  0  0
  2 42  1  0  0  0  0
  3 21  1  0  0  0  0
  3 33  1  0  0  0  0
  4 18  1  0  0  0  0
  4 43  1  0  0  0  0
  5 19  1  0  0  0  0
  5 44  1  0  0  0  0
  6 15  2  0  0  0  0
  7 23  1  0  0  0  0
  7 45  1  0  0  0  0
  8 25  1  0  0  0  0
  8 48  1  0  0  0  0
  9 27  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 19  1  0  0  0  0
 12 21  2  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 16 20  1  0  0  0  0
 16 25  2  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 19 22  2  0  0  0  0
 20 26  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  2  0  0  0  0
 24 38  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 39  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  2  0  0  0  0
 28 40  1  0  0  0  0
 29 41  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 34  1  0  0  0  0
 31 46  1  0  0  0  0
 32 35  2  0  0  0  0
 32 47  1  0  0  0  0
 33 49  1  0  0  0  0
 33 50  1  0  0  0  0
 33 51  1  0  0  0  0
 34 36  2  0  0  0  0
 34 52  1  0  0  0  0
 35 36  1  0  0  0  0
 35 53  1  0  0  0  0
 36 54  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-01-24, 2059👍, 0💬