90785
 OpenBabel05082101102D

 42 43  0  0  1  0  0  0  0  0999 V2000
    2.6126    2.2754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6261    0.3258    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5708    0.6352    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8412    0.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8674    0.7180    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6311   -0.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1584   -0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5788   -0.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4380   -0.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2400    1.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8524   -1.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8764   -1.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8767    1.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4613    0.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0187    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0798   -2.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7346    0.9362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1312    1.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3240    1.3343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5694    1.5026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0692    1.3042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6213   -0.5790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6172    0.2504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3306   -1.5424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1177   -1.2808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9513    0.1990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9552   -0.5741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2726   -1.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8794   -1.7039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4670    1.3976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0664    2.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2864    1.7770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0723    1.3521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9785    0.4803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8502    0.3865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4077    1.6413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5015    2.5130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6297    2.6069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4760   -2.4164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207   -2.8792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6835   -2.1344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 42  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
90785

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
301

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAABAAAAACAAAAAGgAACAAADUSAgAACAAAAAgCAAgBAAAAAAAAgAAAACAAAAAgAAAIAAAAAQAAEgAAIAAOAwPAOgAAAAAAAAAAAAAAAAAAAAAAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3,8-dimethyl-1,2,3,3a,4,5,6,7-octahydroazulen-5-yl)propan-2-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(3,8-dimethyl-1,2,3,3a,4,5,6,7-octahydroazulen-5-yl)-2-propanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3,8-dimethyl-1,2,3,3<I>a</I>,4,5,6,7-octahydroazulen-5-yl)propan-2-ol

>  <PUBCHEM_IUPAC_NAME>
2-(3,8-dimethyl-1,2,3,3a,4,5,6,7-octahydroazulen-5-yl)propan-2-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3,8-dimethyl-1,2,3,3a,4,5,6,7-octahydroazulen-5-yl)propan-2-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3,8-dimethyl-1,2,3,3a,4,5,6,7-octahydroazulen-5-yl)propan-2-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H26O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h11-12,14,16H,5-9H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
LGOFSGDSFQNIAT-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.9

>  <PUBCHEM_EXACT_MASS>
222.198365

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H26O

>  <PUBCHEM_MOLECULAR_WEIGHT>
222.37

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC2=C(CCC(CC12)C(C)(C)O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCC2=C(CCC(CC12)C(C)(C)O)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>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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  4  3
3  13  3
5  10  3

$$$$
