Molecule Editor

Molecule ID: FYI-1006526 Edit

Molecule Structure InChIKey: LLIKCJNXFNAQAP-KEHAOADBSA-N

Molecule Structure SMILES String: CCCCCC/C(C=O)=C/c1ccccc1O.CC

Download SDF Download SVG Structure in 2D SDF:

FYI-1006526
FYIcenter.com

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    5.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.0759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7510    3.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9043    3.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1683    3.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2791    5.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1258    5.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8618    5.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7513    6.1260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7154    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7154    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 11 12  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006526-3D
FYIcenter.com

 45 44  0  0  0  0  0  0  0  0999 V2000
    3.9226    0.1099   -1.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3986    0.9028   -0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7212    0.2567    0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2085    0.1161    1.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3990   -0.5177    2.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8680   -0.7846    2.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7436    0.4363    2.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4817    1.5272    3.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7536    1.3770    4.8549 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7148    0.5392    1.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6646    1.6455    1.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8668    1.5914    2.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8140    2.6054    2.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5610    3.6819    1.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3589    3.7507    0.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4161    2.7327    0.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2381    2.7875    0.2890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5517   -1.2055    0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657   -1.7092    0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3582    0.3640   -2.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8347   -0.9672   -1.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9772    0.3447   -1.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    0.9836   -0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7927    1.9257   -0.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2897   -0.7455    0.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2380    0.8402    1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6788    1.1025    1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6844   -0.5162    0.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8618   -1.4734    2.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9448    0.1227    3.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2395   -1.5676    2.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338   -1.2059    3.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9720    2.4943    3.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8678   -0.2620    1.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0770    0.7546    3.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7502    2.5524    2.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3044    4.4678    1.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1794    4.5996    0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2526    3.5610   -0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5646   -0.1127    0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1368   -1.5183    1.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0233   -1.6023   -0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3106   -1.2996    1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4559   -1.4022   -0.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8984   -2.7993    0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  8 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  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 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  2  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
M  END
$$$$