20487
 OpenBabel05082101102D

 25 26  0  0  1  0  0  0  0  0999 V2000
    4.6660   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8000   -0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9061    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8048    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8048   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107    1.5044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124    1.5137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124   -1.5137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107   -1.5044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    1.1045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891    0.4147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -0.4147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909   -1.1045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  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  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  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 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
20487

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
165

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAACQAAAAGgAAAAAADRSggAIACAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGIzKDOAAAAAAAAAAAAAAAAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3,4,4a,5,6,7,8,8a-octahydrochromen-2-one

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

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3,4,4<I>a</I>,5,6,7,8,8<I>a</I>-octahydrochromen-2-one

>  <PUBCHEM_IUPAC_NAME>
3,4,4a,5,6,7,8,8a-octahydrochromen-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,4,4a,5,6,7,8,8a-octahydrochromen-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,4,4a,5,6,7,8,8a-octahydrochromen-2-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H14O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h7-8H,1-6H2

>  <PUBCHEM_IUPAC_INCHIKEY>
MSFLYJIWLHSQLG-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.9

>  <PUBCHEM_EXACT_MASS>
154.09938

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H14O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
154.21

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC2C(C1)CCC(=O)O2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC2C(C1)CCC(=O)O2

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
154.09938

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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  6  3

$$$$
