5260295
 OpenBabel05082101102D

 37 38  0  0  0  0  0  0  0  0999 V2000
    6.5878   -0.7651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3479   -1.0439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    0.0439    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0000    0.0439    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5000    0.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5878    0.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5388    0.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5388   -0.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900   -0.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0826    1.1220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3923    1.5205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3923   -1.4327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0826   -1.0342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077    1.5205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9174    1.1220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9174   -1.0342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077   -1.4327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8400    1.4193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0508    1.1629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1554    0.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6678    1.1503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    0.0439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    1.0439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.6639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800    1.0439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -0.9561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.5761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200   -0.9561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  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  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  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 15  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5260295

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
254

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAAAAAAAGgAAAAAAD0SAgAACCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGKyPCPgAAAAAAAAADAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
8-tert-butyl-1-oxaspiro[4.5]decan-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
8-tert-butyl-1-oxaspiro[4.5]decan-2-one

>  <PUBCHEM_IUPAC_NAME_MARKUP>
8-<I>tert</I>-butyl-1-oxaspiro[4.5]decan-2-one

>  <PUBCHEM_IUPAC_NAME>
8-tert-butyl-1-oxaspiro[4.5]decan-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-tert-butyl-1-oxaspiro[4.5]decan-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-tert-butyl-1-oxaspiro[4.5]decan-2-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H22O2/c1-12(2,3)10-4-7-13(8-5-10)9-6-11(14)15-13/h10H,4-9H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
KNLQQGJLNMJBQL-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.3

>  <PUBCHEM_EXACT_MASS>
210.16198

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H22O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
210.31

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C1CCC2(CC1)CCC(=O)O2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C1CCC2(CC1)CCC(=O)O2

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
210.16198

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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

$$$$
