Molecule Editor

Molecule ID: FYI-1003527 Edit

Molecule Structure InChIKey: PLBGFBROZZUTKG-PHCFSIKCSA-N

Molecule Structure SMILES String: CCCCC[C@@H](O)c1c(/C=C/[C@@H](O)[C@@H](O)CCCC(=O)OC)nc(C)n1C

Download SDF Download SVG Structure in 2D SDF:

FYI-1003527
FYIcenter.com

 27 27  0  0  1  0  0  0  0  0999 V2000
   12.6539    5.8380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6944    4.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0259    5.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0663    4.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3977    4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4381    3.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7696    4.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4033    3.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.5624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.5624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2707    1.5700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6401    1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2095    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    2.4914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7324    2.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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  2  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  6  0  0  0
 14 12  1  0  0  0  0
 15 14  1  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 19  1  0  0  0  0
 21 18  2  0  0  0  0
 14 22  1  1  0  0  0
 23  9  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 24  1  0  0  0  0
 26  8  1  0  0  0  0
 27 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003527-3D
FYIcenter.com

 61 61  0     1  0  0  0  0  0999 V2000
    0.5536   -2.3132   -0.9537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6575    3.9853    0.9466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7129    3.0484    2.6910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3840   -2.4766   -0.8962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3507   -2.3621    1.1634 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4688    0.0604   -2.5271 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3647    1.8542   -1.8234 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8568   -1.7033   -0.8663 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3070   -1.8096    0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7914   -0.3326   -1.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7331   -1.3217    0.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1752   -1.5282    2.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1173    0.7912   -0.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7144    2.6377    1.4266 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2943    2.1400    1.7517 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4732    1.8113    0.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1819    1.3804   -2.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6330   -1.1108    2.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7361    0.3684    0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2300    0.9243    0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3937    2.0534    0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301   -0.7685   -3.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4700   -0.4092   -0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7476    2.1388   -3.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0912   -1.3516    3.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$