166504
 OpenBabel05082101102D

 33 34  0  0  1  0  0  0  0  0999 V2000
    2.4598   -1.1348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0778   -1.1348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2688   -1.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0778   -2.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4598   -2.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7688   -3.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688   -3.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688   -0.1837    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7688   -0.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    0.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    1.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    3.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6443   -2.5625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3878   -1.7734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1498   -1.7734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8934   -2.5625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7040   -3.8780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3753   -3.3903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624   -3.3903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8336   -3.8780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1565   -0.2807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3753   -0.0548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7040    0.4329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6670    0.9720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7504    0.1793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1018    1.1921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0185    1.9848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860    2.6946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693    1.9019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9731    3.0092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6589    3.8278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8403    3.5136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
166504

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
162

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAaIAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSggAICCAAABAAAAAAAAAAAAAAAAAAAAAAAAAARAAIAAAAiAAAEAAAGAAGAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-butyl-1,4-dioxaspiro[4.4]nonane

>  <PUBCHEM_IUPAC_CAS_NAME>
3-butyl-1,4-dioxaspiro[4.4]nonane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-butyl-1,4-dioxaspiro[4.4]nonane

>  <PUBCHEM_IUPAC_NAME>
3-butyl-1,4-dioxaspiro[4.4]nonane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-butyl-1,4-dioxaspiro[4.4]nonane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-butyl-1,4-dioxaspiro[4.4]nonane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H20O2/c1-2-3-6-10-9-12-11(13-10)7-4-5-8-11/h10H,2-9H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
RZZUCKICOCVJJN-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.7

>  <PUBCHEM_EXACT_MASS>
184.14633

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H20O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
184.27

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC1COC2(O1)CCCC2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC1COC2(O1)CCCC2

>  <PUBCHEM_CACTVS_TPSA>
18.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
184.14633

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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  10  3

$$$$
