522514
 OpenBabel05082101102D

 29 29  0  0  1  0  0  0  0  0999 V2000
    4.3660   -0.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.3170    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2320    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2320   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8426    0.5754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4441    1.2656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2880    1.2656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8894    0.5754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7646    1.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9675    1.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2320   -0.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8520   -0.3170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2320    0.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1951   -1.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0420   -1.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2690   -0.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -0.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900   -1.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369   -1.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -0.8539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    0.5490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
522514

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
160

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAAAAAADESAgAACAAAABACAACBCAAAAAAAgAAAIAAAAAAgABAIAIAACAAAEgAAAIAGAwFAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,2,6-trimethyl-6-vinyl-tetrahydropyran

>  <PUBCHEM_IUPAC_CAS_NAME>
2-ethenyl-2,6,6-trimethyloxane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-ethenyl-2,6,6-trimethyloxane

>  <PUBCHEM_IUPAC_NAME>
2-ethenyl-2,6,6-trimethyloxane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-ethenyl-2,6,6-trimethyl-oxane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2,6-trimethyl-6-vinyl-tetrahydropyran

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H18O/c1-5-10(4)8-6-7-9(2,3)11-10/h5H,1,6-8H2,2-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
NETOHYFTCONTDT-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.4

>  <PUBCHEM_EXACT_MASS>
154.135765

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H18O

>  <PUBCHEM_MOLECULAR_WEIGHT>
154.25

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CCCC(O1)(C)C=C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CCCC(O1)(C)C=C)C

>  <PUBCHEM_CACTVS_TPSA>
9.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
154.135765

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
3  9  3

$$$$
