Molecule Editor

Molecule ID: FYI-1016296 Edit

Molecule Structure InChIKey: SJHQWPGZMXTEOL-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(O)c1ccc(C(=O)OCCCCOCCCCO)cc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1016296
FYIcenter.com

 22 22  0  0  0  0  0  0  0  0999 V2000
   19.3990    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1866    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   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  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 21 17  1  0  0  0  0
 22 21  2  0  0  0  0
 22 14  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1016296-3D
FYIcenter.com

 44 44  0     0  0  0  0  0  0999 V2000
   -5.0045    0.3157   -0.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0961    0.6756   -0.0064 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9340   -1.1619    0.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1115    2.7414    0.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1749   -0.5997    0.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1831   -2.6448   -0.0080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6571    0.7897   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2510    0.2007   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7221   -0.2971   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3862    0.0685    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0451   -0.6513    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5523   -0.9135    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1860    1.2882   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8932   -0.1949   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1635    1.5213    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4386    0.7605    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4187   -0.6342   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6564    1.4407    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8345   -0.6687    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6166   -1.3487   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8543    0.7261    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0834   -1.4134    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1001   -0.4478   -0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6103   -0.9068    0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6224   -0.9457   -0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4435    0.7394    0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4456    0.7152   -0.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9645   -1.3021   -0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9522   -1.2647    0.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4806   -1.6020   -0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5078   -1.5424    0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2865    1.9210   -0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2946    1.9099    0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0111    0.4704    0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9893    0.3914   -0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7757   -0.6759   -0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4938   -1.2038   -0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6928    2.5268    0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5802   -2.4350   -0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7795    1.2954    0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0117   -1.1117    0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  1  0  0  0  0
  3 39  1  0  0  0  0
  4 15  2  0  0  0  0
  5 22  1  0  0  0  0
  5 44  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 40  1  0  0  0  0
 18 21  2  0  0  0  0
 18 41  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
M  END
$$$$