6452049
 OpenBabel05082101102D

 34 35  0  0  0  0  0  0  0  0999 V2000
    6.0878   -0.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8479   -0.9769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    0.1109    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5000    0.1109    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0000    0.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -0.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0878    0.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0388    0.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0388   -0.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900    0.6478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5826    1.1890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8923    1.5875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8923   -1.3657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5826   -0.9672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1077    1.5875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4174    1.1890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4174   -0.9672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1077   -1.3657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3400    1.4863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5508    1.2299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800    0.1109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6554    0.5461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1678    1.2173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.5138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.2921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  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  8  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 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  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
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6452049

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
225

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAAAAAAAGgAAAAAADUSAgAACCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGKyPCOgAAAAAAAAADAAAAAAAAAAAAAAAAAAA==

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

>  <PUBCHEM_IUPAC_CAS_NAME>
8-propan-2-yl-1-oxaspiro[4.5]decan-2-one

>  <PUBCHEM_IUPAC_NAME_MARKUP>
8-propan-2-yl-1-oxaspiro[4.5]decan-2-one

>  <PUBCHEM_IUPAC_NAME>
8-propan-2-yl-1-oxaspiro[4.5]decan-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-propan-2-yl-1-oxaspiro[4.5]decan-2-one

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H20O2/c1-9(2)10-3-6-12(7-4-10)8-5-11(13)14-12/h9-10H,3-8H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
VPSQYLNVIBQLTO-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.9

>  <PUBCHEM_EXACT_MASS>
196.14633

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H20O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
196.29

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

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

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
196.14633

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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

$$$$
