
 CHEMBL464679

 53 55  0  0  0  0  0  0  0  0999 V2000
    1.0580    2.9644   -3.0061 C   0  0  0  0  0
    2.5757    2.9059   -2.9424 C   0  0  0  0  0
    3.0785    2.9145   -1.4986 C   0  0  0  0  0
    4.6058    2.8604   -1.4453 C   0  0  0  0  0
    5.1159    2.8542   -0.0024 C   0  0  0  0  0
    6.6225    2.8169    0.0470 C   0  0  0  0  0
    7.3602    4.0046    0.0993 C   0  0  0  0  0
    8.7591    3.9841    0.1099 C   0  0  0  0  0
    9.4532    2.7739    0.0458 C   0  0  0  0  0
   10.9642    2.7521    0.0158 C   0  0  0  0  0
   11.5478    2.1598    1.3180 C   0  0  0  0  0
   12.9855    2.5204    1.5971 C   0  0  0  0  0
   13.6519    3.4219    0.8616 C   0  0  0  0  0
   13.0491    4.1710   -0.2848 C   0  0  0  0  0
   11.5116    4.1440   -0.3572 C   0  0  0  0  0
   10.7677    5.2886    0.3856 C   0  0  0  0  0
    9.3454    5.2166    0.1474 O   0  0  0  0  0
   10.9820    5.3710    1.9028 C   0  0  0  0  0
   11.1684    6.6561   -0.2089 C   0  0  0  0  0
   13.6293    1.7972    2.7451 C   0  0  0  0  0
    8.7062    1.5879   -0.0094 C   0  0  0  0  0
    7.3099    1.6009   -0.0068 C   0  0  0  0  0
    9.3683    0.3929   -0.0841 O   0  0  0  0  0
    0.7222    2.9541   -4.0476 H   0  0  0  0  0
    0.6808    3.8784   -2.5365 H   0  0  0  0  0
    0.6105    2.1054   -2.4963 H   0  0  0  0  0
    2.9916    3.7619   -3.4868 H   0  0  0  0  0
    2.9219    1.9988   -3.4515 H   0  0  0  0  0
    2.6603    2.0563   -0.9587 H   0  0  0  0  0
    2.7247    3.8202   -0.9910 H   0  0  0  0  0
    5.0212    3.7221   -1.9832 H   0  0  0  0  0
    4.9587    1.9626   -1.9684 H   0  0  0  0  0
    4.7129    1.9893    0.5397 H   0  0  0  0  0
    4.7534    3.7417    0.5318 H   0  0  0  0  0
    6.8489    4.9647    0.1273 H   0  0  0  0  0
   11.2668    2.0843   -0.8058 H   0  0  0  0  0
   11.4776    1.0655    1.2619 H   0  0  0  0  0
   10.9426    2.4451    2.1862 H   0  0  0  0  0
   14.6973    3.6346    1.0779 H   0  0  0  0  0
   13.4250    5.1976   -0.2700 H   0  0  0  0  0
   13.4491    3.7228   -1.2041 H   0  0  0  0  0
   11.2597    4.2860   -1.4215 H   0  0  0  0  0
   10.5335    4.5269    2.4301 H   0  0  0  0  0
   10.4778    6.2560    2.3110 H   0  0  0  0  0
   12.0401    5.4422    2.1683 H   0  0  0  0  0
   11.0597    6.6557   -1.2997 H   0  0  0  0  0
   12.1956    6.9382    0.0396 H   0  0  0  0  0
   10.5070    7.4497    0.1605 H   0  0  0  0  0
   13.0724    1.9796    3.6695 H   0  0  0  0  0
   14.6626    2.1224    2.9090 H   0  0  0  0  0
   13.6455    0.7195    2.5541 H   0  0  0  0  0
    6.7479    0.6728   -0.0592 H   0  0  0  0  0
    8.7159   -0.3254   -0.1193 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  1  0  0  0
 11 37  1  0  0  0
 11 38  1  0  0  0
 12 20  1  0  0  0
 12 13  2  0  0  0
 13 14  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>
CHEMBL464679

>  <PubChem CID>
9883343

>  <Formula>
C21H30O2

>  <Molecular Weight>
314.469000

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

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCCCCC1=CC2=C(C3CC(=CCC3C(O2)(C)C)C)C(=C1)O

>  <Isomeric SMILES>
CCCCCC1=CC2=C([C@H]3CC(=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/h9,12-13,16-17,22H,5-8,10-11H2,1-4H3/t16-,17-/m0/s1

>  <InChI Key>
HCAWPGARWVBULJ-IRXDYDNUSA-N

