6452587
  -OEChem-04192402062D

 53 55  0     1  0  0  0  0  0999 V2000
    8.9942   -2.2576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8723    2.3116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2458    0.7769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -0.7576    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9942   -0.2576    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.8602   -1.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7702   -0.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9781    0.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7783    0.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8762    1.3116    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.1282   -0.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -1.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3602   -2.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8602   -1.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2342   -0.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2342   -2.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282   -1.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282   -0.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -1.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3948   -1.0718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5287    0.0565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9748   -0.8361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3819   -0.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7601    1.3643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3690    0.6684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3883    0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9918    1.3729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4125    1.6226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8233   -2.9337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6702   -3.1606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8972   -2.3137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8602   -2.3776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4802   -1.7576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8602   -1.1376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2414   -2.9123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081    2.6237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7924   -0.4248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0674   -2.7583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8644   -2.7552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7125    1.0931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9928   -1.3087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1958   -1.3117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3353   -2.7649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1324   -2.7619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2608   -1.3153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637   -1.3184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -1.7594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.6072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -2.8309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 40  1  0  0  0  0
  3 15  1  0  0  0  0
  3 44  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 24  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 23  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6452587

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
394

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRAAAAGgAACAAADVSgmAIyBoAABgCAAiBCAAACCAAgIAAAiAAGCIgMNyKGMRqCeCClwBUIuAeA4PwOwAABCAAIAADAAAIQADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6,6-dimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-1,9-diol

> <PUBCHEM_IUPAC_CAS_NAME>
6,6-dimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c][1]benzopyran-1,9-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
6,6-dimethyl-3-pentyl-6<I>a</I>,7,8,9,10,10<I>a</I>-hexahydrobenzo[c]chromene-1,9-diol

> <PUBCHEM_IUPAC_NAME>
6,6-dimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-1,9-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6,6-dimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-1,9-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-amyl-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-1,9-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H30O3/c1-4-5-6-7-13-10-17(22)19-15-12-14(21)8-9-16(15)20(2,3)23-18(19)11-13/h10-11,14-16,21-22H,4-9,12H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
AAIHVZNCFQTVCA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
6.1

> <PUBCHEM_EXACT_MASS>
318.21949481

> <PUBCHEM_MOLECULAR_FORMULA>
C20H30O3

> <PUBCHEM_MOLECULAR_WEIGHT>
318.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC1=CC(=C2C3CC(CCC3C(OC2=C1)(C)C)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC1=CC(=C2C3CC(CCC3C(OC2=C1)(C)C)O)O

> <PUBCHEM_CACTVS_TPSA>
49.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
318.21949481

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
11  15  8
12  16  8
15  18  8
16  17  8
17  18  8
10  2  3
4  7  3
5  8  3

$$$$