Molecule Editor

Molecule ID: FYI-1005083 Edit

Molecule Structure InChIKey: HAEASLGCURQOQM-HWKANZROSA-N

Molecule Structure SMILES String: COc1cc(/C=C/C(=O)OCC(O)CO)ccc1OC3C(O)C(CO)OC(Oc2c(N)[nH]c(=O)[nH]c2=O)C3O

Download SDF Download SVG Structure in 2D SDF:

FYI-1005083
FYIcenter.com

 39 41  0  0  0  0  0  0  0  0999 V2000
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3989    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6113    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8239    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7616    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    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
    3.6373    4.9000    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
    2.4249    2.8000    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    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  2  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  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
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 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 17 11  1  0  0  0  0
 18 17  2  0  0  0  0
 19 15  2  0  0  0  0
 20  9  1  0  0  0  0
 21  6  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 23 20  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26  4  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  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 34  1  0  0  0  0
 37 36  1  0  0  0  0
 38 31  2  0  0  0  0
 39 28  2  0  0  0  0
 39  3  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005083-3D
FYIcenter.com

 68 70  0  0  1  0  0  0  0  0999 V2000
    6.7597    0.9487    3.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0494    0.7496    2.0360 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774    0.8383    2.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0081    0.4390    3.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316    0.6061    3.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0746    0.2280    4.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.4689    5.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4163   -0.0103    6.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1420   -0.5369    7.2953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9285    0.1486    6.5483 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5967   -2.9471    7.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8984   -4.2227    7.3382 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5394    1.4129    1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9275    1.2751    0.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5826    1.5937   -0.1670 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8827    1.6102   -1.4503 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4733    0.1971   -1.9122 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8336    0.2798   -3.1951 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7375   -0.6823   -1.9760 C   0  0  3  0  0  0  0  0  0  0  0  0
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    5.6438   -0.1250   -2.9522 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2558    0.1602   -4.5000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$