3017432
 OpenBabel05082101102D

 32 32  0  0  1  0  0  0  0  0999 V2000
    4.5981   -0.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    2.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3170    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -0.1830    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.7093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.7093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.1004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.7907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.7656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.0754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    2.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881    2.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5611    1.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    2.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.6461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -2.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -1.6461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2 26  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3017432

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
145

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAACAAADVSggAICAAAABgAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAACQAAFAAAAAAGAwPAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-isobutyl-4-methyl-tetrahydropyran-4-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
4-methyl-2-(2-methylpropyl)-4-oxanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-methyl-2-(2-methylpropyl)oxan-4-ol

>  <PUBCHEM_IUPAC_NAME>
4-methyl-2-(2-methylpropyl)oxan-4-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methyl-2-(2-methylpropyl)oxan-4-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-isobutyl-4-methyl-tetrahydropyran-4-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H20O2/c1-8(2)6-9-7-10(3,11)4-5-12-9/h8-9,11H,4-7H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
YVSNOTITPICPTB-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.9

>  <PUBCHEM_EXACT_MASS>
172.14633

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H20O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
172.26

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC1CC(CCO1)(C)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC1CC(CCO1)(C)O

>  <PUBCHEM_CACTVS_TPSA>
29.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
172.14633

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
3  2  3
4  7  3

$$$$
