
 cannabidiol

 53 54  0  0  0  0  0  0  0  0999 V2000
    3.5015    7.8475   -1.8021 C   0  0  0  0  0
    2.9186    6.5093   -2.2312 C   0  0  0  0  0
    3.3467    5.3410   -1.3398 C   0  0  0  0  0
    4.8434    5.0280   -1.4243 C   0  0  0  0  0
    5.2081    3.8220   -0.5497 C   0  0  0  0  0
    6.6845    3.5071   -0.5775 C   0  0  0  0  0
    7.6160    4.4058   -0.0480 C   0  0  0  0  0
    8.9892    4.1200   -0.0718 C   0  0  0  0  0
    9.4854    2.9256   -0.6188 C   0  0  0  0  0
    8.5249    2.0289   -1.1321 C   0  0  0  0  0
    7.1521    2.3071   -1.1158 C   0  0  0  0  0
    8.9452    0.8432   -1.6796 O   0  0  0  0  0
   10.9698    2.5376   -0.6893 C   0  0  0  0  0
   11.9868    3.6653   -0.7104 C   0  0  0  0  0
   13.2271    3.5725   -0.1939 C   0  0  0  0  0
   13.7537    2.2905    0.4007 C   0  0  0  0  0
   12.8693    1.0733    0.1163 C   0  0  0  0  0
   11.3652    1.3741    0.2889 C   0  0  0  0  0
   11.0128    1.4873    1.7789 C   0  0  0  0  0
   11.0177    2.6278    2.4881 C   0  0  0  0  0
   10.6442    0.1871    2.4464 C   0  0  0  0  0
   14.1612    4.7463   -0.1538 C   0  0  0  0  0
    9.8395    5.0526    0.4558 O   0  0  0  0  0
    3.0895    8.6519   -2.4200 H   0  0  0  0  0
    4.5891    7.8684   -1.9165 H   0  0  0  0  0
    3.2584    8.0655   -0.7573 H   0  0  0  0  0
    3.1962    6.3068   -3.2720 H   0  0  0  0  0
    1.8248    6.5837   -2.2034 H   0  0  0  0  0
    2.7780    4.4525   -1.6409 H   0  0  0  0  0
    3.0714    5.5549   -0.2997 H   0  0  0  0  0
    5.4199    5.9034   -1.1064 H   0  0  0  0  0
    5.1207    4.8267   -2.4667 H   0  0  0  0  0
    4.6337    2.9479   -0.8822 H   0  0  0  0  0
    4.9125    4.0052    0.4909 H   0  0  0  0  0
    7.2616    5.3366    0.3869 H   0  0  0  0  0
    6.4434    1.5926   -1.5255 H   0  0  0  0  0
    8.1682    0.3146   -1.9222 H   0  0  0  0  0
   11.0857    2.1267   -1.7063 H   0  0  0  0  0
   11.6684    4.5977   -1.1685 H   0  0  0  0  0
   14.7541    2.0861   -0.0011 H   0  0  0  0  0
   13.8693    2.4210    1.4832 H   0  0  0  0  0
   13.0431    0.7452   -0.9184 H   0  0  0  0  0
   13.1824    0.2366    0.7530 H   0  0  0  0  0
   10.8335    0.4819   -0.0696 H   0  0  0  0  0
   11.2876    3.5792    2.0433 H   0  0  0  0  0
   10.7590    2.6463    3.5415 H   0  0  0  0  0
   11.4475   -0.5475    2.3264 H   0  0  0  0  0
    9.7304   -0.2190    2.0048 H   0  0  0  0  0
   10.4710    0.3088    3.5215 H   0  0  0  0  0
   13.7002    5.6545   -0.5559 H   0  0  0  0  0
   15.0631    4.5382   -0.7375 H   0  0  0  0  0
   14.4557    4.9563    0.8803 H   0  0  0  0  0
    9.3303    5.8212    0.7560 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  8  9  2  0  0  0
  8 23  1  0  0  0
  9 10  1  0  0  0
  9 13  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 11 36  1  0  0  0
 12 37  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 14 15  2  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 15 22  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 16 41  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 17 43  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 20 45  1  0  0  0
 20 46  1  0  0  0
 21 47  1  0  0  0
 21 48  1  0  0  0
 21 49  1  0  0  0
 22 50  1  0  0  0
 22 51  1  0  0  0
 22 52  1  0  0  0
 23 53  1  0  0  0
M  END

>  <Chemical Name>
cannabidiol

>  <PubChem CID>
644019

>  <Formula>
C21H30O2

>  <Molecular Weight>
314.469000

>  <IUPAC Name>
2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol

>  <XlogP>
6.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCCCCC1=CC(=C(C(=C1)O)C2C=C(CCC2C(=C)C)C)O

>  <Isomeric SMILES>
CCCCCC1=CC(=C(C(=C1)O)[C@@H]2C=C(CC[C@H]2C(=C)C)C)O

>  <InChI Std. ID>
InChI=1S/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,17-18,22-23H,2,5-10H2,1,3-4H3/t17-,18+/m0/s1

>  <InChI Key>
QHMBSVQNZZTUGM-ZWKOTPCHSA-N

