106973
 OpenBabel05082101102D

113112  0  0  1  0  0  0  0  0999 V2000
   12.3923    5.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    3.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3205    4.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    4.5670    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.8564    5.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    5.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    4.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885    5.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    4.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545    4.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    3.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    5.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    4.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9545    5.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9545    3.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -5.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2549    5.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4579    5.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5229    5.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7258    5.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3239    4.0920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1210    4.0920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9870    5.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1899    5.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    4.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9904    2.9470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6104    3.5670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    5.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    5.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7383   -0.0156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1369    0.6746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3142    2.1496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5947    5.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    5.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4914    5.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2645    5.9700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 38110  1  0  0  0  0
 39111  1  0  0  0  0
 39112  1  0  0  0  0
 39113  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
106973

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
458

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
30

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADUSwgAMCCAAABgAAAAAAAAAAAAAAAAAAAAAAAAAQAAIAAAAiQAAEAAAEAAGAwPAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,6-dimethyl-8,8-bis(11-methyldodecoxy)octan-2-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
2,6-dimethyl-8,8-bis(11-methyldodecoxy)-2-octanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2,6-dimethyl-8,8-bis(11-methyldodecoxy)octan-2-ol

>  <PUBCHEM_IUPAC_NAME>
2,6-dimethyl-8,8-bis(11-methyldodecoxy)octan-2-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,6-dimethyl-8,8-bis(11-methyldodecoxy)octan-2-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,6-dimethyl-8,8-bis(11-methyldodecoxy)octan-2-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C36H74O3/c1-32(2)25-20-16-12-8-10-14-18-22-29-38-35(31-34(5)27-24-28-36(6,7)37)39-30-23-19-15-11-9-13-17-21-26-33(3)4/h32-35,37H,8-31H2,1-7H3

>  <PUBCHEM_IUPAC_INCHIKEY>
JQDHIJAKFLEAIM-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
14.1

>  <PUBCHEM_EXACT_MASS>
554.563796

>  <PUBCHEM_MOLECULAR_FORMULA>
C36H74O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
555

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCCCCCCCCOC(CC(C)CCCC(C)(C)O)OCCCCCCCCCCC(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCCCCCCCCOC(CC(C)CCCC(C)(C)O)OCCCCCCCCCCC(C)C

>  <PUBCHEM_CACTVS_TPSA>
38.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
554.563796

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
39

>  <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>
4  11  3

$$$$
