73114
 OpenBabel05082101102D

 58 59  0  0  1  0  0  0  0  0999 V2000
    2.5000    0.9518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -3.0482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    0.9518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2320    1.9518    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3660    0.4518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1260    2.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.9518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1260    0.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    2.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0321    1.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0321    0.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320   -0.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660   -0.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6160    3.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6160    3.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -1.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -2.0482    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5000   -2.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2273    2.5718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291    0.1418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214   -0.0527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5196   -0.0619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7646    2.9267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9675    2.9267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2880    2.5344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8894    1.8441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6429    1.8665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2411    2.5563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2411    0.3473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6429    1.0371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6120   -0.0482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320   -0.6682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8520   -0.0482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5781   -1.1308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9766   -0.4405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1564    3.0544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9197    3.8987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0755    3.6620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1493    3.6628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2998    3.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0827    3.0304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    0.3958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900   -0.4512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369   -0.2242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2880   -0.4656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8894   -1.1559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    1.4887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -2.6682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1200   -2.0482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -1.4282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -1.5113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9631   -3.3582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -2.9142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.4512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 51  1  0  0  0  0
  2 56  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  1  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 24  1  6  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  1  1  6  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 18  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 19  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19  2  1  1  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 22  2  0  0  0  0
 21 55  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
73114

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
429

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADAAAAAGgAACAAAD0SAgAACAAAAAgCAACBCAAAAAAAgAAAIAAAAAAgABAIAAAAAQAAEgAAAEAGA4PQPgAAAAAAAAADAAAYAADAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,2R,8aS)-1-[(3R)-3-hydroxy-3-methyl-pent-4-enyl]-2,5,5,8a-tetramethyl-decalin-2-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
(1R,2R,8aS)-1-[(3R)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,2<I>R</I>,8<I>a</I><I>S</I>)-1-[(3<I>R</I>)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8<I>a</I>-tetramethyl-3,4,4<I>a</I>,6,7,8-hexahydro-1<I>H</I>-naphthalen-2-ol

>  <PUBCHEM_IUPAC_NAME>
(1R,2R,8aS)-1-[(3R)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,2R,8aS)-2,5,5,8a-tetramethyl-1-[(3R)-3-methyl-3-oxidanyl-pent-4-enyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,2R,8aS)-1-[(3R)-3-hydroxy-3-methyl-pent-4-enyl]-2,5,5,8a-tetramethyl-decalin-2-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15?,16-,18+,19+,20-/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
XVULBTBTFGYVRC-FFADBYAMSA-N

>  <PUBCHEM_XLOGP3_AA>
4.9

>  <PUBCHEM_EXACT_MASS>
308.27153

>  <PUBCHEM_MOLECULAR_FORMULA>
C20H36O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
308.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CCCC2(C1CCC(C2CCC(C)(C=C)O)(C)O)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CCCC(C1CC[C@@]([C@@H]2CC[C@](C)(C=C)O)(C)O)(C)C

>  <PUBCHEM_CACTVS_TPSA>
40.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
308.27153

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
7  1  6
19  2  5
3  13  5
4  9  3
5  14  5

$$$$
