643723
 OpenBabel05082101102D

 55 56  0  0  1  0  0  0  0  0999 V2000
    2.3100    1.0468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420    1.0468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0420    2.0468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1760    0.5468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9360    2.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    1.0468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9360    0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    2.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    2.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8421    2.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8421    1.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420    0.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -0.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260    3.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4260    3.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100    0.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -0.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -1.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -2.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -2.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -3.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0355    2.8968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    0.2368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5314    0.0423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3296    0.0331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5746    3.0217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7775    3.0217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0980    2.6294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6994    1.9391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4529    1.9615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0511    2.6513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0511    0.4423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4529    1.1321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4220    0.0468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420   -0.5732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6620    0.0468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3881   -1.0358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7866   -0.3455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9664    3.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7297    3.9937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8855    3.7570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9593    3.7578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1098    3.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    3.1254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2731    0.4908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.3562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3469   -0.1292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7731   -0.6432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.9163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070   -2.7632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540   -2.9901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7130   -2.1432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391   -3.7632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7130   -3.7632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 48  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  1  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 22  1  6  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 23  1  6  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  1  1  6  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 17  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 18  2  0  0  0  0
 17 49  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 21  2  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
643723

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
433

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADAAAAAGgAACAAAD0SAgAACAAAAAgCAAiBCAAAAAAAgAAAICAAAAAgIAAIAAQAAQAAEgAAIgAOAwPAPgAAAAAAAAADAAAYAADAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-1-[(2Z)-3-methylpenta-2,4-dienyl]decalin-2-ol

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

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

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

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-1-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-1-[(2Z)-3-methylpenta-2,4-dienyl]decalin-2-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H34O/c1-7-15(2)9-10-17-19(5)13-8-12-18(3,4)16(19)11-14-20(17,6)21/h7,9,16-17,21H,1,8,10-14H2,2-6H3/b15-9-/t16-,17+,19-,20+/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
ZAZVCYBIABTSJR-SZAPHMHZSA-N

>  <PUBCHEM_XLOGP3_AA>
6.4

>  <PUBCHEM_EXACT_MASS>
290.260966

>  <PUBCHEM_MOLECULAR_FORMULA>
C20H34O

>  <PUBCHEM_MOLECULAR_WEIGHT>
290.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCC1C2(CCCC(C2CCC1(C)O)(C)C)C)C=C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=C/C[C@@H]1[C@]2(CCCC([C@@H]2CC[C@@]1(C)O)(C)C)C)/C=C

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
290.260966

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <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>
6  1  6
2  12  5
3  22  6
4  13  5

$$$$
