Molecule Editor

Molecule ID: FYI-1016294 Edit

Molecule Structure InChIKey: TWAOZCYZGVMOKC-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(O)c2ccc(C(=O)OCCCCOC(=O)c1ccc(C(=O)O)cc1)cc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1016294
FYIcenter.com

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   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
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   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
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 O   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
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   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
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.9000    0.0000 O   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
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 25  1  0  0  0  0
 19 21  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1016294-3D
FYIcenter.com

 46 47  0     0  0  0  0  0  0999 V2000
   -3.0136   -0.5041    0.0055 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0134    0.5043   -0.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8033   -2.6662    0.0362 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8034    2.6661    0.0377 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0915    0.1420   -0.6138 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0928   -0.1401   -0.6078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4469    2.0197    0.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4458   -2.0214    0.4915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7305    0.2181   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7304   -0.2177   -0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6734   -0.9766    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6735    0.9766   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3337   -0.8380    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3338    0.8380    0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -1.4587    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9850    1.4587    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5012    0.3988    0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4999   -0.4008    0.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3782   -1.5180   -0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3795    1.5198   -0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8409    0.3142    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8407   -0.3142    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7686    0.9812    0.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7673   -0.9832    0.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6457   -0.9354   -0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6469    0.9372   -0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1617    0.9217    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1618   -0.9218    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9307    0.8494    0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9494    0.8417   -0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9429   -0.8634    0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368   -0.8269   -0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5058   -1.6004   -0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4995   -1.5779    0.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4985    1.5743    0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5069    1.6042   -0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6860    0.9323    1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6835   -0.9359    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2373   -2.4898   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2397    2.4930   -1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9007    1.9541    1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8984   -1.9576    1.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4520   -1.4889   -1.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4544    1.4923   -1.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9785    0.5612   -0.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9798   -0.5592   -0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5 27  1  0  0  0  0
  5 45  1  0  0  0  0
  6 28  1  0  0  0  0
  6 46  1  0  0  0  0
  7 27  2  0  0  0  0
  8 28  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 14 20  1  0  0  0  0
 17 23  1  0  0  0  0
 17 37  1  0  0  0  0
 18 24  1  0  0  0  0
 18 38  1  0  0  0  0
 19 25  2  0  0  0  0
 19 39  1  0  0  0  0
 20 26  2  0  0  0  0
 20 40  1  0  0  0  0
 21 23  2  0  0  0  0
 21 25  1  0  0  0  0
 21 27  1  0  0  0  0
 22 24  2  0  0  0  0
 22 26  1  0  0  0  0
 22 28  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
$$$$