442347
 OpenBabel05082101102D

 42 43  0  0  1  0  0  0  0  0999 V2000
    5.1831    0.9987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1881   -0.0012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1931   -1.0012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1328    0.3082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1408   -1.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7204   -0.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4032    0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4144   -1.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4387    1.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981   -2.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4294    0.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4384   -1.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    1.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7672    2.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7448    0.4074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8926   -1.8694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6797   -1.6078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1833   -0.9060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1792   -0.0766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8860    1.0073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1314    1.1756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1482   -2.1886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9010   -2.0128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8551    0.8009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5781   -2.0043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2012   -2.6212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8181   -1.9981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4263    1.0110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8242    0.5259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6447    1.3061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0542   -1.8976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5471    0.8653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0222    1.6022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2853    2.0774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2266    2.4176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3508    2.4606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3078    1.5849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9969    0.1028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -0.5202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0031   -1.1371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  1  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  6  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  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 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  2  0  0  0  0
 12 33  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>
442347

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
305

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAABAAAAACAAAAAGgAACAAAD0SAgAACAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAAAIAAQAAQAAEgAAIAAOAwPAPgAAAAAAAAAAAAAAAAAAAAQAADAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R,3aS,8aR)-3-isopropyl-6,8a-dimethyl-1,2,3,4,5,8-hexahydroazulen-3a-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
(3R,3aS,8aR)-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulen-3a-ol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>R</I>,3<I>a</I><I>S</I>,8<I>a</I><I>R</I>)-6,8<I>a</I>-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulen-3<I>a</I>-ol

>  <PUBCHEM_IUPAC_NAME>
(3R,3aS,8aR)-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulen-3a-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R,3aS,8aR)-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulen-3a-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,3aS,8aR)-3-isopropyl-6,8a-dimethyl-1,2,3,4,5,8-hexahydroazulen-3a-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H26O/c1-11(2)13-7-9-14(4)8-5-12(3)6-10-15(13,14)16/h5,11,13,16H,6-10H2,1-4H3/t13-,14+,15+/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
XZYQCFABZDVOPN-ILXRZTDVSA-N

>  <PUBCHEM_XLOGP3_AA>
3.6

>  <PUBCHEM_EXACT_MASS>
222.198365

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H26O

>  <PUBCHEM_MOLECULAR_WEIGHT>
222.37

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CCC2(CCC(C2(CC1)O)C(C)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC[C@]2(CC[C@@H]([C@]2(CC1)O)C(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>
3

>  <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>
2  1  5
3  10  5
4  9  5

$$$$
