
 Cannabinoids

106109  0  0  0  0  0  0  0  0999 V2000
    1.0000    0.0000    0.0000 C   0  0  0  0  0
    2.5200    0.0000    0.0000 C   0  0  0  0  0
    3.0274    1.4328    0.0000 C   0  0  0  0  0
    3.1903    3.3264    0.6618 C   0  0  0  0  0
    1.9074    4.1451    0.8497 C   0  0  0  0  0
    2.0869    5.6156    1.1653 C   0  0  0  0  0
    3.3021    6.2544    1.4345 C   0  0  0  0  0
    3.3340    7.6296    1.7286 C   0  0  0  0  0
    2.1696    8.4179    1.7672 C   0  0  0  0  0
    0.9650    7.7509    1.4957 C   0  0  0  0  0
    0.9241    6.3878    1.2043 C   0  0  0  0  0
   -0.2303    8.4089    1.5215 O   0  0  0  0  0
    2.2526    9.9130    2.1075 C   0  0  0  0  0
    1.3723   10.7514    1.1901 C   0  0  0  0  0
    0.2258   11.3384    1.5837 C   0  0  0  0  0
   -0.2924   11.2351    3.0012 C   0  0  0  0  0
    0.4930   10.2981    3.9310 C   0  0  0  0  0
    1.9935   10.3038    3.6018 C   0  0  0  0  0
    2.8387    9.5866    4.6555 C   0  0  0  0  0
    2.6346    8.3173    5.0450 C   0  0  0  0  0
    3.9242   10.4164    5.2891 C   0  0  0  0  0
   -0.6596   12.0702    0.6179 C   0  0  0  0  0
    4.5427    8.2198    1.9967 O   0  0  0  0  0
    1.0000    0.0000    0.0000 C   0  0  0  0  0
    2.5200    0.0000    0.0000 C   0  0  0  0  0
    3.0274    1.4328    0.0000 C   0  0  0  0  0
    2.3365    2.3569   -1.6367 C   0  0  0  0  0
    2.5857    1.6761   -3.0000 C   0  0  0  0  0
    2.0421    2.5126   -4.1511 C   0  0  0  0  0
    2.8911    3.0650   -5.1243 C   0  0  0  0  0
    2.3807    3.8150   -6.2008 C   0  0  0  0  0
    1.0093    4.0557   -6.3225 C   0  0  0  0  0
    0.4571    4.8972   -7.4582 C   0  0  0  0  0
   -0.4688    4.1338   -8.3872 C   0  0  0  0  0
   -0.5571    4.3303   -9.7165 C   0  0  0  0  0
    0.2697    5.3633  -10.4312 C   0  0  0  0  0
    1.0443    6.2905   -9.4937 C   0  0  0  0  0
    1.5913    5.6204   -8.2176 C   0  0  0  0  0
    2.8462    4.7161   -8.3741 C   0  0  0  0  0
    3.3204    4.3084   -7.0677 O   0  0  0  0  0
    2.7032    3.4446   -9.2255 C   0  0  0  0  0
    4.0085    5.5348   -8.9715 C   0  0  0  0  0
   -1.4959    3.5338  -10.5767 C   0  0  0  0  0
    0.1725    3.5304   -5.3240 C   0  0  0  0  0
    0.6701    2.7565   -4.2679 C   0  0  0  0  0
   -1.1696    3.7986   -5.3774 O   0  0  0  0  0
    0.6428   -1.0086    0.0000 H   0  0  0  0  0
    0.6296    0.5242   -0.8561 H   0  0  0  0  0
    0.6483    0.4977    0.8795 H   0  0  0  0  0
    2.8904   -0.5242   -0.8561 H   0  0  0  0  0
    2.8717   -0.4977    0.8795 H   0  0  0  0  0
    4.0855    1.2870   -1.1370 H   0  0  0  0  0
    3.7992    1.1238    1.3300 H   0  0  0  0  0
    3.8915    3.8189   -0.0326 H   0  0  0  0  0
    3.7322    3.2522    1.6220 H   0  0  0  0  0
    1.3169    3.7132    1.6660 H   0  0  0  0  0
    1.2944    4.0912   -0.0529 H   0  0  0  0  0
    4.2315    5.6948    1.4106 H   0  0  0  0  0
   -0.0338    5.9081    1.0163 H   0  0  0  0  0
   -0.8584    7.9442    0.9472 H   0  0  0  0  0
    3.2764   10.2513    1.8799 H   0  0  0  0  0
    1.6947   10.8160    0.1536 H   0  0  0  0  0
   -0.2841   12.2432    3.4346 H   0  0  0  0  0
   -1.3389   10.9061    2.9885 H   0  0  0  0  0
    0.3280   10.6155    4.9688 H   0  0  0  0  0
    0.0858    9.2833    3.8660 H   0  0  0  0  0
    2.2835   11.3657    3.6784 H   0  0  0  0  0
    1.8520    7.7069    4.6052 H   0  0  0  0  0
    3.2533    7.8476    5.8030 H   0  0  0  0  0
    3.4787   11.2043    5.9066 H   0  0  0  0  0
    4.5488   10.8864    4.5226 H   0  0  0  0  0
    4.5810    9.8197    5.9308 H   0  0  0  0  0
   -0.2219   12.1233   -0.3845 H   0  0  0  0  0
   -0.8420   13.0927    0.9614 H   0  0  0  0  0
   -1.6225   11.5548    0.5305 H   0  0  0  0  0
    5.1730    7.5284    2.2534 H   0  0  0  0  0
    0.6428   -1.0086    0.0000 H   0  0  0  0  0
    0.6296    0.5242   -0.8561 H   0  0  0  0  0
    0.6483    0.4977    0.8795 H   0  0  0  0  0
    2.8904   -0.5242   -0.8561 H   0  0  0  0  0
    2.8717   -0.4977    0.8795 H   0  0  0  0  0
    4.5312    1.8330    0.1914 H   0  0  0  0  0
    2.1512    1.8636    1.2076 H   0  0  0  0  0
    2.8006    3.3509   -1.6781 H   0  0  0  0  0
    1.2633    2.5055   -1.4636 H   0  0  0  0  0
    2.1185    0.6866   -3.0325 H   0  0  0  0  0
    3.6601    1.5250   -3.1550 H   0  0  0  0  0
    3.9670    2.9139   -5.0626 H   0  0  0  0  0
   -0.1602    5.6809   -6.9935 H   0  0  0  0  0
   -1.1161    3.3923   -7.9252 H   0  0  0  0  0
   -0.3843    5.9834  -11.0598 H   0  0  0  0  0
    0.9602    4.8637  -11.1184 H   0  0  0  0  0
    1.8355    6.8018  -10.0524 H   0  0  0  0  0
    0.3570    7.0888   -9.1774 H   0  0  0  0  0
    1.9078    6.4458   -7.5590 H   0  0  0  0  0
    3.6217    2.8470   -9.1675 H   0  0  0  0  0
    2.5291    3.6658  -10.2803 H   0  0  0  0  0
    1.9079    2.7864   -8.8659 H   0  0  0  0  0
    4.1667    6.4619   -8.4088 H   0  0  0  0  0
    3.8346    5.7917  -10.0203 H   0  0  0  0  0
    4.9503    4.9774   -8.9149 H   0  0  0  0  0
   -2.0731    2.8086   -9.9946 H   0  0  0  0  0
   -0.9355    2.9818  -11.3381 H   0  0  0  0  0
   -2.2064    4.1977  -11.0800 H   0  0  0  0  0
   -0.0070    2.3462   -3.5245 H   0  0  0  0  0
   -1.6026    3.3927   -4.6091 H   0  0  0  0  0
  1  2  1  0  0  0
  1 47  1  0  0  0
  1 48  1  0  0  0
  1 49  1  0  0  0
  2  3  1  0  0  0
  2 50  1  0  0  0
  2 51  1  0  0  0
  3  4  1  0  0  0
  3 52  1  0  0  0
  3 53  1  0  0  0
  4  5  1  0  0  0
  4 54  1  0  0  0
  4 55  1  0  0  0
  5  6  1  0  0  0
  5 56  1  0  0  0
  5 57  1  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 58  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 59  1  0  0  0
 12 60  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 61  1  0  0  0
 14 15  2  0  0  0
 14 62  1  0  0  0
 15 16  1  0  0  0
 15 22  1  0  0  0
 16 17  1  0  0  0
 16 63  1  0  0  0
 16 64  1  0  0  0
 17 18  1  0  0  0
 17 65  1  0  0  0
 17 66  1  0  0  0
 18 19  1  0  0  0
 18 67  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 20 68  1  0  0  0
 20 69  1  0  0  0
 21 70  1  0  0  0
 21 71  1  0  0  0
 21 72  1  0  0  0
 22 73  1  0  0  0
 22 74  1  0  0  0
 22 75  1  0  0  0
 23 76  1  0  0  0
 24 25  1  0  0  0
 24 77  1  0  0  0
 24 78  1  0  0  0
 24 79  1  0  0  0
 25 26  1  0  0  0
 25 80  1  0  0  0
 25 81  1  0  0  0
 26 27  1  0  0  0
 26 82  1  0  0  0
 26 83  1  0  0  0
 27 28  1  0  0  0
 27 84  1  0  0  0
 27 85  1  0  0  0
 28 29  1  0  0  0
 28 86  1  0  0  0
 28 87  1  0  0  0
 29 30  2  0  0  0
 29 45  1  0  0  0
 30 31  1  0  0  0
 30 88  1  0  0  0
 31 40  1  0  0  0
 31 32  2  0  0  0
 32 44  1  0  0  0
 32 33  1  0  0  0
 33 38  1  0  0  0
 33 34  1  0  0  0
 33 89  1  0  0  0
 34 35  2  0  0  0
 34 90  1  0  0  0
 35 43  1  0  0  0
 35 36  1  0  0  0
 36 37  1  0  0  0
 36 91  1  0  0  0
 36 92  1  0  0  0
 37 38  1  0  0  0
 37 93  1  0  0  0
 37 94  1  0  0  0
 38 39  1  0  0  0
 38 95  1  0  0  0
 39 40  1  0  0  0
 39 42  1  0  0  0
 39 41  1  0  0  0
 41 96  1  0  0  0
 41 97  1  0  0  0
 41 98  1  0  0  0
 42 99  1  0  0  0
 42100  1  0  0  0
 42101  1  0  0  0
 43102  1  0  0  0
 43103  1  0  0  0
 43104  1  0  0  0
 44 45  2  0  0  0
 44 46  1  0  0  0
 45105  1  0  0  0
 46106  1  0  0  0
M  END

>  <Chemical Name>
Cannabinoids

>  <PubChem CID>
9852188

>  <Formula>
C42H60O4

>  <Molecular Weight>
628.938000

>  <IUPAC Name>
(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCC1=CC(=C(C(=C1)O)C2C=C(CCC2C(=C)C)C)O.CCCCCC1=CC2=C(C3C=C(CCC3C(O2)(C)C)C)C(=C1)O

>  <Isomeric SMILES>
CCCCCC1=CC(=C(C(=C1)O)[C@@H]2C=C(CC[C@H]2C(=C)C)C)O.CCCCCC1=CC2=C([C@@H]3C=C(CC[C@H]3C(O2)(C)C)C)C(=C1)O

>  <InChI Std. ID>
InChI=1S/2C21H30O2/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;1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,16-17,22H,5-10H2,1-4H3;11-13,17-18,22-23H,2,5-10H2,1,3-4H3/t16-,17-;17-,18+/m10/s1

>  <InChI Key>
SSNHGLKFJISNTR-DYSNNVSPSA-N

