113514
 OpenBabel05082101102D

 29 30  0  0  1  0  0  0  0  0999 V2000
    3.4511    2.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.7306    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9511    0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    1.6816    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6420    1.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2111    1.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8171   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8171   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8862    0.1140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5575    0.6017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3571    2.2940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320    2.2186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756    1.4295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    1.0112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    0.2300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -0.1681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4027    1.4010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8008    2.1822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0195    2.5803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5481   -0.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3540   -0.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5481   -2.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3540   -2.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -2.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  2  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
113514

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
172

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABAAAAGgAAAAAADhSgmAIyAIAABACAAiBCAAACAAAgAAAIiAAAAIgIICKAERCCIAAkwAEIiAeAwOAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,4-dimethyl-4-phenyl-tetrahydrofuran

>  <PUBCHEM_IUPAC_CAS_NAME>
2,4-dimethyl-4-phenyloxolane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2,4-dimethyl-4-phenyloxolane

>  <PUBCHEM_IUPAC_NAME>
2,4-dimethyl-4-phenyloxolane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,4-dimethyl-4-phenyl-oxolane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,4-dimethyl-4-phenyl-tetrahydrofuran

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H16O/c1-10-8-12(2,9-13-10)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
GPMLJOOQCIHFET-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.9

>  <PUBCHEM_EXACT_MASS>
176.120115

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H16O

>  <PUBCHEM_MOLECULAR_WEIGHT>
176.25

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC(CO1)(C)C2=CC=CC=C2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CC(CO1)(C)C2=CC=CC=C2

>  <PUBCHEM_CACTVS_TPSA>
9.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
176.120115

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
10  12  8
11  13  8
12  13  8
2  7  3
4  8  3
6  10  8
6  9  8
9  11  8

$$$$
