
 CHEMBL231464

 75 78  0  0  0  0  0  0  0  0999 V2000
    0.8037    0.2385    1.4212 C   0  0  0  0  0
    2.3076    0.3142    1.6297 C   0  0  0  0  0
    2.9149    1.5133    0.9023 C   0  0  0  0  0
    4.4305    1.5736    1.1013 C   0  0  0  0  0
    5.0373    2.7836    0.3901 C   0  0  0  0  0
    6.5610    2.8174    0.5474 C   0  0  0  0  0
    7.1531    4.0520   -0.1502 C   0  0  0  0  0
    8.7151    4.2076   -0.0476 C   0  0  0  0  0
    9.4054    3.0161   -0.7858 C   0  0  0  0  0
    9.1123    2.9638   -2.2866 C   0  0  0  0  0
    9.5135    4.2685   -2.9668 C   0  0  0  0  0
    8.8927    5.4896   -2.2966 C   0  0  0  0  0
    9.1375    5.5156   -0.7847 C   0  0  0  0  0
    9.1858    4.3572    1.4248 C   0  0  0  0  0
    8.4008    5.0325    2.3783 C   0  0  0  0  0
    8.8059    5.1817    3.7136 C   0  0  0  0  0
   10.0456    4.7123    4.1382 C   0  0  0  0  0
   10.5032    4.9062    5.5656 C   0  0  0  0  0
   10.6035    3.5565    6.3129 C   0  0  0  0  0
   10.5728    3.6502    7.8167 C   0  0  0  0  0
   10.3051    4.7975    8.4571 C   0  0  0  0  0
    9.9970    6.0865    7.7602 C   0  0  0  0  0
    9.6322    5.9658    6.2698 C   0  0  0  0  0
    8.1230    5.7966    5.9404 C   0  0  0  0  0
    7.9095    5.8352    4.5118 O   0  0  0  0  0
    7.4436    4.5327    6.4858 C   0  0  0  0  0
    7.3219    7.0086    6.4621 C   0  0  0  0  0
   10.8742    2.3780    8.5566 C   0  0  0  0  0
   10.8533    4.0757    3.1915 C   0  0  0  0  0
   10.4357    3.8937    1.8665 C   0  0  0  0  0
   12.0912    3.6331    3.5737 O   0  0  0  0  0
    0.3904   -0.6238    1.9538 H   0  0  0  0  0
    0.5598    0.1305    0.3594 H   0  0  0  0  0
    0.3090    1.1396    1.7979 H   0  0  0  0  0
    2.7675   -0.6129    1.2686 H   0  0  0  0  0
    2.5188    0.3847    2.7030 H   0  0  0  0  0
    2.4571    2.4388    1.2728 H   0  0  0  0  0
    2.6882    1.4473   -0.1689 H   0  0  0  0  0
    4.8868    0.6532    0.7172 H   0  0  0  0  0
    4.6598    1.6259    2.1726 H   0  0  0  0  0
    4.6031    3.7040    0.7991 H   0  0  0  0  0
    4.7807    2.7505   -0.6758 H   0  0  0  0  0
    6.9785    1.9023    0.1148 H   0  0  0  0  0
    6.8124    2.8175    1.6127 H   0  0  0  0  0
    6.6578    4.9525    0.2336 H   0  0  0  0  0
    6.8449    4.0102   -1.2006 H   0  0  0  0  0
    9.1415    2.0600   -0.3203 H   0  0  0  0  0
   10.4956    3.0962   -0.7059 H   0  0  0  0  0
    9.6759    2.1369   -2.7350 H   0  0  0  0  0
    8.0553    2.7472   -2.4718 H   0  0  0  0  0
   10.6066    4.3640   -2.9429 H   0  0  0  0  0
    9.2236    4.2385   -4.0233 H   0  0  0  0  0
    9.3120    6.3982   -2.7446 H   0  0  0  0  0
    7.8175    5.5167   -2.5046 H   0  0  0  0  0
   10.2085    5.6996   -0.6188 H   0  0  0  0  0
    8.6141    6.3811   -0.3575 H   0  0  0  0  0
    7.4394    5.4616    2.1090 H   0  0  0  0  0
   11.5183    5.3313    5.5305 H   0  0  0  0  0
   11.5449    3.0714    6.0241 H   0  0  0  0  0
    9.8123    2.8691    5.9918 H   0  0  0  0  0
   10.3195    4.8309    9.5441 H   0  0  0  0  0
    9.2138    6.6065    8.3178 H   0  0  0  0  0
   10.8913    6.7173    7.8495 H   0  0  0  0  0
    9.9136    6.9305    5.8152 H   0  0  0  0  0
    7.8114    3.6239    6.0053 H   0  0  0  0  0
    6.3692    4.5517    6.2639 H   0  0  0  0  0
    7.5558    4.4384    7.5692 H   0  0  0  0  0
    7.7727    7.9492    6.1263 H   0  0  0  0  0
    7.2482    7.0257    7.5529 H   0  0  0  0  0
    6.3013    7.0015    6.0603 H   0  0  0  0  0
   10.1559    1.5992    8.2806 H   0  0  0  0  0
   10.8225    2.5101    9.6424 H   0  0  0  0  0
   11.8813    2.0258    8.3110 H   0  0  0  0  0
   11.1164    3.3999    1.1837 H   0  0  0  0  0
   12.5372    3.2393    2.8065 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
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  5 42  1  0  0  0
  6  7  1  0  0  0
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  7 46  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  8 14  1  0  0  0
  9 10  1  0  0  0
  9 47  1  0  0  0
  9 48  1  0  0  0
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 14 15  2  0  0  0
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 20 21  2  0  0  0
 21 22  1  0  0  0
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 22 23  1  0  0  0
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 31 75  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL231464

>  <PubChem CID>
44427782

>  <Formula>
C29H44O2

>  <Molecular Weight>
424.669000

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

>  <XlogP>
9.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCCCCCCC1(CCCCC1)C2=CC3=C(C4CC(=CCC4C(O3)(C)C)C)C(=C2)O

>  <Isomeric SMILES>
CCCCCCCC1(CCCCC1)C2=CC3=C([C@@H]4CC(=CC[C@H]4C(O3)(C)C)C)C(=C2)O

>  <InChI Std. ID>
InChI=1S/C29H44O2/c1-5-6-7-8-10-15-29(16-11-9-12-17-29)22-19-25(30)27-23-18-21(2)13-14-24(23)28(3,4)31-26(27)20-22/h13,19-20,23-24,30H,5-12,14-18H2,1-4H3/t23-,24-/m1/s1

>  <InChI Key>
ABRGNAABLFFAJV-DNQXCXABSA-N

