6431477
 OpenBabel05082101102D

 30 30  0  0  1  0  0  0  0  0999 V2000
    5.1350    0.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030    0.1830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    2.1580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    2.1580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    1.7656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    1.0754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1720    1.7390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9450    2.5860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    2.3590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    0.5630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7550    1.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    1.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -1.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0790   -1.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059   -0.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1490   -1.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590   -2.5860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890   -2.0490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2 28  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  1  0  0  0
  5  2  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  6  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 27  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6431477

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
186

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAACAAADFSggAICAAAABgCAACBCAAAAAAAgAAAIAAAAAAgBFAIAIAACQAAEwAADIAHAwFAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S)-2,6,6-trimethyl-2-vinyl-tetrahydropyran-3-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S)-2-ethenyl-2,6,6-trimethyl-3-oxanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>S</I>)-2-ethenyl-2,6,6-trimethyloxan-3-ol

>  <PUBCHEM_IUPAC_NAME>
(2S,3S)-2-ethenyl-2,6,6-trimethyloxan-3-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S)-2-ethenyl-2,6,6-trimethyl-oxan-3-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S)-2,6,6-trimethyl-2-vinyl-tetrahydropyran-3-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H18O2/c1-5-10(4)8(11)6-7-9(2,3)12-10/h5,8,11H,1,6-7H2,2-4H3/t8-,10-/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
JRSMRFHLUZKHCR-WPRPVWTQSA-N

>  <PUBCHEM_XLOGP3_AA>
1.4

>  <PUBCHEM_EXACT_MASS>
170.13068

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H18O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
170.25

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CCC(C(O1)(C)C=C)O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@]1([C@H](CCC(O1)(C)C)O)C=C

>  <PUBCHEM_CACTVS_TPSA>
29.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
170.13068

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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  2  5
4  10  6

$$$$
