
 THC, delta 9

 53 55  0  0  0  0  0  0  0  0999 V2000
    2.0381    1.9100    3.2743 C   0  0  0  0  0
    3.5559    1.9892    3.2307 C   0  0  0  0  0
    4.0622    2.2660    1.8156 C   0  0  0  0  0
    5.5897    2.3432    1.7754 C   0  0  0  0  0
    6.0923    2.6235    0.3577 C   0  0  0  0  0
    7.5967    2.7015    0.2999 C   0  0  0  0  0
    8.2523    3.9231    0.4853 C   0  0  0  0  0
    9.6487    4.0054    0.4374 C   0  0  0  0  0
   10.4266    2.8688    0.2002 C   0  0  0  0  0
   11.9321    2.9690    0.0785 C   0  0  0  0  0
   12.6880    2.2548    1.1800 C   0  0  0  0  0
   13.8642    2.6713    1.6837 C   0  0  0  0  0
   14.5609    3.9082    1.1832 C   0  0  0  0  0
   13.9007    4.5472   -0.0390 C   0  0  0  0  0
   12.3661    4.4422   -0.0790 C   0  0  0  0  0
   11.5637    5.3857    0.8617 C   0  0  0  0  0
   10.1506    5.2686    0.5842 O   0  0  0  0  0
   11.7414    5.2050    2.3773 C   0  0  0  0  0
   11.8912    6.8560    0.5335 C   0  0  0  0  0
   14.5645    1.9265    2.7836 C   0  0  0  0  0
    9.7574    1.6483    0.0114 C   0  0  0  0  0
    8.3641    1.5565    0.0703 C   0  0  0  0  0
   10.4906    0.5244   -0.2614 O   0  0  0  0  0
    1.6981    1.7134    4.2960 H   0  0  0  0  0
    1.6686    1.1039    2.6324 H   0  0  0  0  0
    1.5862    2.8497    2.9409 H   0  0  0  0  0
    3.9757    1.0459    3.5988 H   0  0  0  0  0
    3.8939    2.7816    3.9086 H   0  0  0  0  0
    3.6369    3.2091    1.4512 H   0  0  0  0  0
    3.7166    1.4737    1.1402 H   0  0  0  0  0
    6.0146    1.4001    2.1419 H   0  0  0  0  0
    5.9357    3.1314    2.4560 H   0  0  0  0  0
    5.6647    3.5627   -0.0158 H   0  0  0  0  0
    5.7429    1.8414   -0.3285 H   0  0  0  0  0
    7.6786    4.8300    0.6639 H   0  0  0  0  0
   12.2041    2.4588   -0.8579 H   0  0  0  0  0
   12.2417    1.3376    1.5593 H   0  0  0  0  0
   15.5975    3.6600    0.9215 H   0  0  0  0  0
   14.6220    4.6405    1.9950 H   0  0  0  0  0
   14.2361    5.5843   -0.1411 H   0  0  0  0  0
   14.2878    4.0324   -0.9304 H   0  0  0  0  0
   12.0715    4.7309   -1.1016 H   0  0  0  0  0
   11.4811    4.1972    2.7116 H   0  0  0  0  0
   11.0594    5.8722    2.9198 H   0  0  0  0  0
   12.7539    5.4410    2.7100 H   0  0  0  0  0
   11.7533    7.0579   -0.5350 H   0  0  0  0  0
   12.9145    7.1251    0.8113 H   0  0  0  0  0
   11.2093    7.5344    1.0607 H   0  0  0  0  0
   13.9982    1.0497    3.1145 H   0  0  0  0  0
   14.7062    2.5785    3.6518 H   0  0  0  0  0
   15.5463    1.5814    2.4435 H   0  0  0  0  0
    7.8667    0.6017   -0.0751 H   0  0  0  0  0
    9.8846   -0.2231   -0.3897 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  7  2  0  0  0
  6 22  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  8 17  1  0  0  0
  8  9  2  0  0  0
  9 21  1  0  0  0
  9 10  1  0  0  0
 10 15  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 11 12  2  0  0  0
 11 37  1  0  0  0
 12 20  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 13 39  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 16 18  1  0  0  0
 18 43  1  0  0  0
 18 44  1  0  0  0
 18 45  1  0  0  0
 19 46  1  0  0  0
 19 47  1  0  0  0
 19 48  1  0  0  0
 20 49  1  0  0  0
 20 50  1  0  0  0
 20 51  1  0  0  0
 21 22  2  0  0  0
 21 23  1  0  0  0
 22 52  1  0  0  0
 23 53  1  0  0  0
M  END

>  <Chemical Name>
THC, delta 9

>  <PubChem CID>
5321846

>  <Formula>
C21H30O2

>  <Molecular Weight>
314.469000

>  <IUPAC Name>
(6aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol

>  <XlogP>
7.000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCCCCC1=CC2=C(C3C=C(CCC3C(O2)(C)C)C)C(=C1)O

>  <Isomeric SMILES>
CCCCCC1=CC2=C(C3C=C(CC[C@H]3C(O2)(C)C)C)C(=C1)O

>  <InChI Std. ID>
InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16?,17-/m1/s1

>  <InChI Key>
CYQFCXCEBYINGO-ZYMOGRSISA-N

