6453891
  -OEChem-05092411012D

 50 52  0     1  0  0  0  0  0999 V2000
    8.1301   -2.1016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3817    0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9961   -0.6016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1301   -0.1016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9961   -1.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9061   -0.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9142    0.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1140    0.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0121    1.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4961   -2.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9961   -1.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701   -2.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0082    2.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -2.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7290   -1.0323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8629    0.3290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1107   -0.6801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5178    0.0066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5242    0.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1277    1.5289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5736    1.2437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9592   -2.7776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8061   -3.0046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0331   -2.1576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9961   -2.2216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6161   -1.6016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9961   -0.9816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3773   -2.7562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6282    2.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0058    3.0876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3882    2.4652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9283   -0.2687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2033   -2.6022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0003   -2.5992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8484    1.2492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287   -1.1526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317   -1.1557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712   -2.6089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2683   -2.6059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -1.0977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -1.3278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -2.1739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  1  0  0  0  0
  2 43  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 23  1  6  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 24  1  1  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  2  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  2  0  0  0  0
  9 29  1  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  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 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  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 40  1  0  0  0  0
 19 20  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6453891

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
425

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAA0QIAAAAAAAACRAAAAGgAACAAADUSAmAAyBoAABgCAAiBCAAACCAAgIAAAiAAGCIgMJyKGMRqCeCClwBUIuAeA4PwOwAABCAAIAACAAAIQABAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(6aR,10aR)-3-butyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c][1]benzopyran-1-ol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6<I>a</I><I>R</I>,10<I>a</I><I>R</I>)-3-butyl-6,6,9-trimethyl-6<I>a</I>,7,8,10<I>a</I>-tetrahydrobenzo[c]chromen-1-ol

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H28O2/c1-5-6-7-14-11-17(21)19-15-10-13(2)8-9-16(15)20(3,4)22-18(19)12-14/h10-12,15-16,21H,5-9H2,1-4H3/t15-,16-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QHCQSGYWGBDSIY-HZPDHXFCSA-N

> <PUBCHEM_XLOGP3>
6.4

> <PUBCHEM_EXACT_MASS>
300.208930132

> <PUBCHEM_MOLECULAR_FORMULA>
C20H28O2

> <PUBCHEM_MOLECULAR_WEIGHT>
300.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC1=CC(=C2[C@@H]3C=C(CC[C@H]3C(OC2=C1)(C)C)C)O

> <PUBCHEM_CACTVS_TPSA>
29.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
300.208930132

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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  15  8
14  18  8
15  17  8
17  18  8
3  23  6
4  24  5
7  11  8
7  14  8

$$$$