Molecule Editor

Molecule ID: FYI-1015713 Edit

Molecule Structure InChIKey: YFFRBFXIOPOPIV-UHFFFAOYSA-N

Molecule Structure SMILES String: C=CCc2ccc(OC(=O)c1ccccc1[N+](=O)O)c(OC)c2

Download SDF Download SVG Structure in 2D SDF:

FYI-1015713
FYIcenter.com

 23 24  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    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    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    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
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    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
   12.1244    5.6000    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    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    2.1000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.6993    1.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    1.3999    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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 15  2  0  0  0  0
 19 18  2  0  0  0  0
 10 20  1  0  0  0  0
 17 16  2  0  0  0  0
 15 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1015713-3D
FYIcenter.com

 39 40  0  0  0  0  0  0  0  0999 V2000
    1.9209    2.0035    2.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    0.9708    2.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1344    0.8821    0.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6405    0.7942    0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4142    1.9586    0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7990    1.8784    0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4287    0.6282    0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7789    0.5575    0.0556 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6987    1.3538    0.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5467    1.9161    1.7843 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9601    1.4388   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9463    1.1532   -1.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0878    1.3482   -2.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2552    1.8463   -1.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2899    2.1226   -0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1542    1.9049    0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2746    2.1489    1.9195 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.0157    3.0266    2.3099 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7708    1.2346    2.8256 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6812   -0.5465    0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1587   -1.8280    0.5308 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4200   -2.0474    1.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2887   -0.4520    0.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5686    1.9997    3.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6832    2.8712    2.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8290    0.1225    2.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    1.7405    0.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6925    0.0017    0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9364    2.9360    0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3687    2.7955    0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0445    0.7965   -1.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0612    1.1282   -3.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1353    2.0168   -2.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2090    2.5053    0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8533    1.5643    2.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669   -3.1013    1.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5543   -1.4458    2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2293   -1.8712    0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7032   -1.3671    0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4 23  2  0  0  0  0
  5  6  2  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  2  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
$$$$