11264633
 OpenBabel05082101102D

 38 39  0  0  1  0  0  0  0  0999 V2000
    4.5878   -0.3760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5878    1.2420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3479    1.5208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.4330    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0000    0.4330    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5000    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.2990    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5388   -0.0670    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5000   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5388    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3479   -0.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200   -0.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826    1.5111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923    1.9096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174   -0.6451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077   -1.0436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800    1.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250    0.8315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250    0.0345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3800   -1.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4418   -0.6794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.8551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9631   -1.8551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900   -2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0369   -2.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -1.9190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6200   -1.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -0.6790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9834   -1.1564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8494   -1.0192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7123   -0.1532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  5  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  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 11  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 13  1  0  0  0  0
 10 14  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 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 26  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11264633

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
287

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAAAAAAAGgAAAAAADRSggAICCAAABAAIAACQCAIAAAAAAAAAAAFAAAARAAIAAAQiAAAEAAAGAAGAwPAOgAAAAAAAAACAAAIAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
6-isopropyl-2,9-dimethyl-1,4-dioxaspiro[4.5]decan-3-one

>  <PUBCHEM_IUPAC_CAS_NAME>
2,9-dimethyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-one

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2,9-dimethyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-one

>  <PUBCHEM_IUPAC_NAME>
2,9-dimethyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,9-dimethyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-isopropyl-2,9-dimethyl-1,4-dioxaspiro[4.5]decan-3-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H22O3/c1-8(2)11-6-5-9(3)7-13(11)15-10(4)12(14)16-13/h8-11H,5-7H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
VUWCGGOBVYCOMA-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.6

>  <PUBCHEM_EXACT_MASS>
226.156895

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H22O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
226.31

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC(C2(C1)OC(C(=O)O2)C)C(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCC(C2(C1)OC(C(=O)O2)C)C(C)C

>  <PUBCHEM_CACTVS_TPSA>
35.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
226.156895

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <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>
12  16  3
4  10  3
5  6  3
8  11  3

$$$$
