14214239
 OpenBabel05082101102D

 31 32  0  0  1  0  0  0  0  0999 V2000
    6.3961   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6641   -0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7702    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    1.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7702   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.5208    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8641    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6689    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6689   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1748    1.5044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3765    1.5137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0671    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3765   -1.5137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1748   -1.5044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3266   -0.2119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6550    1.1045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2532    0.4147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0067    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6082    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1501    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9101    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -0.4884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.3362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -1.5599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 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
M  END
>  <PUBCHEM_COMPOUND_CID>
14214239

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
212

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAACQAAAAGgAAAAAADQCggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGIzOCOgAAAAAAAAACAAAQAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydroisochromen-1-one

>  <PUBCHEM_IUPAC_CAS_NAME>
4,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2-benzopyran-1-one

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4,7-dimethyl-3,4,4<I>a</I>,5,6,7,8,8<I>a</I>-octahydroisochromen-1-one

>  <PUBCHEM_IUPAC_NAME>
4,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydroisochromen-1-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydroisochromen-1-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydroisochromen-1-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H18O2/c1-7-3-4-9-8(2)6-13-11(12)10(9)5-7/h7-10H,3-6H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
BKHNAQFDRGQBCM-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.9

>  <PUBCHEM_EXACT_MASS>
182.13068

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H18O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
182.26

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC2C(COC(=O)C2C1)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCC2C(COC(=O)C2C1)C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
182.13068

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
3  5  3
4  7  3
6  12  3
8  13  3

$$$$
