45086247
 OpenBabel05082101102D

 26 27  0  0  1  0  0  0  0  0999 V2000
    2.8660    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    0.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5540    0.8452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5540   -1.8452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9477    0.6140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1593    0.8716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6029   -1.8940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6139   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  6  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  6  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  2  0  0  0  0
  7 21  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
45086247

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
260

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAAQAAAAAgAAAAAAAAAEAAAAAAGgAAAAAADQSAgAACAAAAAACIAqBSAAAAAAAgAAAICAEAAEgAABIAAQAAAAAAgAAIAYMIiMCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(3aR,7aS)-3a,4,7,7a-tetrahydro-3H-inden-5-yl]ethanone

>  <PUBCHEM_IUPAC_CAS_NAME>
1-[(3aR,7aS)-3a,4,7,7a-tetrahydro-3H-inden-5-yl]ethanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-[(3<I>a</I><I>R</I>,7<I>a</I><I>S</I>)-3<I>a</I>,4,7,7<I>a</I>-tetrahydro-3<I>H</I>-inden-5-yl]ethanone

>  <PUBCHEM_IUPAC_NAME>
1-[(3aR,7aS)-3a,4,7,7a-tetrahydro-3H-inden-5-yl]ethanone

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(3aR,7aS)-3a,4,7,7a-tetrahydro-3H-inden-5-yl]ethanone

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(3aR,7aS)-3a,4,7,7a-tetrahydro-3H-inden-5-yl]ethanone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H14O/c1-8(12)10-6-5-9-3-2-4-11(9)7-10/h2-3,6,9,11H,4-5,7H2,1H3/t9-,11+/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
HPNYRWXBUHDLFO-GXSJLCMTSA-N

>  <PUBCHEM_XLOGP3_AA>
2

>  <PUBCHEM_EXACT_MASS>
162.104465

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H14O

>  <PUBCHEM_MOLECULAR_WEIGHT>
162.23

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1=CCC2C=CCC2C1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1=CC[C@@H]2C=CC[C@@H]2C1

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
162.104465

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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

>  <PUBCHEM_BONDANNOTATIONS>
2  13  6
3  14  6

$$$$
