3084331
 OpenBabel05082101102D

 42 43  0  0  1  0  0  0  0  0999 V2000
    2.6200   -2.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9860   -0.8170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9860    0.1830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1200    0.6830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1200   -1.3170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2540    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8800   -1.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8800    0.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7860   -0.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7860    0.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9860    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6501    0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9795   -1.6670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7254   -0.2363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6569    0.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0419    0.7656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6434    0.0754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6434   -0.7093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0419   -1.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4754   -1.8214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2736   -1.8307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5831    1.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8728    1.3376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9951   -1.4215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3969   -0.7317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0831   -2.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9300   -2.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -1.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5640    2.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7170    2.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9440    1.6461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2960    1.6461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5230    2.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    2.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9622    0.1714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1859    1.0192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3381    1.2429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  1  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 18  1  1  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  6  0  0  0
  5  1  1  1  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  2  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  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 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3084331

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
292

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACAAAAAGgAACAAADUSAgAACAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAAAIAAQAAQAAEgAAIAAOAwPAOgAAAAAAAAADAAAYAADAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,4S,4aR,8aS)-4-isopropyl-1,6-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
(1S,4S,4aR,8aS)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,4<I>S</I>,4<I>a</I><I>R</I>,8<I>a</I><I>S</I>)-1,6-dimethyl-4-propan-2-yl-3,4,4<I>a</I>,7,8,8<I>a</I>-hexahydro-2<I>H</I>-naphthalen-1-ol

>  <PUBCHEM_IUPAC_NAME>
(1S,4S,4aR,8aS)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,4S,4aR,8aS)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,4S,4aR,8aS)-4-isopropyl-1,6-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14-,15-/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
LHYHMMRYTDARSZ-AJNGGQMLSA-N

>  <PUBCHEM_XLOGP3_AA>
3.3

>  <PUBCHEM_EXACT_MASS>
222.198365

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H26O

>  <PUBCHEM_MOLECULAR_WEIGHT>
222.37

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2C(CCC(C2CC1)(C)O)C(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C[C@H]2[C@@H](CC[C@]([C@H]2CC1)(C)O)C(C)C

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
222.198365

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <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>
5  1  5
2  17  5
3  18  5
4  9  5

$$$$
