Molecule Editor

Molecule ID: FYI-1016117 Edit

Molecule Structure InChIKey: BOGDDBKELBQSDN-UHFFFAOYSA-N

Molecule Structure SMILES String: COCc2ccc1OC(C)(CC/C=C(C)/C)C=Cc1c2

Download SDF Download SVG Structure in 2D SDF:

FYI-1016117
FYIcenter.com

 20 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   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
    8.4870    4.9000    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
   10.9119    4.9000    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
   13.3368    4.9000    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
    6.0622    4.9000    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
    4.8497    2.8000    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
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  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  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17  9  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 19  7  1  0  0  0  0
 20 19  2  0  0  0  0
 20  4  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1016117-3D
FYIcenter.com

 44 45  0  0  1  0  0  0  0  0999 V2000
    0.8512   -1.7421    1.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2698   -1.7254    1.8335 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7560   -1.0093    0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2612   -1.0460    0.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0177    0.1324    0.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4141    0.0752    0.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0683   -1.1575    0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4337   -1.1145    0.7091 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1769   -2.3573    0.6475 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.9806   -2.2845   -0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1181   -2.3407    1.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0125   -3.5791    2.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9128   -3.5739    3.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7507   -4.5845    3.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9049   -5.8355    2.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6138   -4.5402    4.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3342   -3.6172    0.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0020   -3.6206    0.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3263   -2.3380    0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9290   -2.2794    0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5399   -2.2975    2.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4484   -2.2443    0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4577   -0.7236    1.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3919    0.0237    0.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3943   -1.4763   -0.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5282    1.1033    0.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9948    0.9937    0.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5904   -1.3743   -0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3068   -2.2343   -1.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6376   -3.1483   -0.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5101   -2.2278    2.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7432   -1.4369    1.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6351   -3.6703    1.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3810   -4.4702    2.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8580   -2.7064    3.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2690   -5.8495    1.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6464   -6.7163    3.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9403   -5.9365    2.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4689   -3.6208    5.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6709   -4.5989    4.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3794   -5.3856    5.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8444   -4.5739    0.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4263   -4.5381    0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3454   -3.1977    0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  2  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  2  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  2  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 20 44  1  0  0  0  0
M  END
$$$$