166523
 OpenBabel05082101102D

 41 41  0  0  1  0  0  0  0  0999 V2000
    2.8660    0.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6340    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    1.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3660    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -1.3660    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320    3.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.7166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    1.0263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.0263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.7166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3397    3.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6494    2.7120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.2834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.9737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1244    1.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8147    2.2880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -2.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -1.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -3.4486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -2.7584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2690    3.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0420    3.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1951    3.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.8291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  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 13  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
166523

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
171

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAAAAAADwCwgAMCCAAABAAAAAAAAAAAAAAAAAAAAAAAAAAQAAIAAAAiAAAFAAAEAACAAAANAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5-methyl-2-(1-methylbutyl)-5-propyl-1,3-dioxane

>  <PUBCHEM_IUPAC_CAS_NAME>
5-methyl-2-pentan-2-yl-5-propyl-1,3-dioxane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
5-methyl-2-pentan-2-yl-5-propyl-1,3-dioxane

>  <PUBCHEM_IUPAC_NAME>
5-methyl-2-pentan-2-yl-5-propyl-1,3-dioxane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-methyl-2-pentan-2-yl-5-propyl-1,3-dioxane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-methyl-2-(1-methylbutyl)-5-propyl-1,3-dioxane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H26O2/c1-5-7-11(3)12-14-9-13(4,8-6-2)10-15-12/h11-12H,5-10H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
LODLFUCEWWWXPR-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.2

>  <PUBCHEM_EXACT_MASS>
214.19328

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H26O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
214.34

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(C)C1OCC(CO1)(C)CCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC(C)C1OCC(CO1)(C)CCC

>  <PUBCHEM_CACTVS_TPSA>
18.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
214.19328

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
8  12  3

$$$$
