3086255
 OpenBabel05082101102D

 42 43  0  0  1  0  0  0  0  0999 V2000
    2.8660    0.4995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3301   -0.5005    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2764    0.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764   -0.8053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8600   -0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981    0.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0864    1.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9690    1.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870   -1.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4201    1.3447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4201   -1.3458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8389   -1.2446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3208   -0.4153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3208    0.4142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -1.4755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -1.4755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.4744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.4744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.0821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.3918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4499    0.8884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5886    1.7541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7228    1.8928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5590    1.9464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7784    2.3458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3790    1.5652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9977   -1.9484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7796   -2.3451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1763   -1.5632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.4755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.4755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.4636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  6  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  1  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 19  1  6  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 26  1  1  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3086255

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
279

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAYAAAAAwAAAAAAAAAGAAAAAAGgAAAAAADwSAgAACAAAAAAAIAIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(3R,3aS,5R,7aR)-1,1,3-trimethyl-2,3,3a,4,5,6,7,7a-octahydroinden-5-yl]propan-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
1-[(3R,3aS,5R,7aR)-1,1,3-trimethyl-2,3,3a,4,5,6,7,7a-octahydroinden-5-yl]-2-propanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-[(3<I>R</I>,3<I>a</I><I>S</I>,5<I>R</I>,7<I>a</I><I>R</I>)-1,1,3-trimethyl-2,3,3<I>a</I>,4,5,6,7,7<I>a</I>-octahydroinden-5-yl]propan-2-one

>  <PUBCHEM_IUPAC_NAME>
1-[(3R,3aS,5R,7aR)-1,1,3-trimethyl-2,3,3a,4,5,6,7,7a-octahydroinden-5-yl]propan-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(3R,3aS,5R,7aR)-1,1,3-trimethyl-2,3,3a,4,5,6,7,7a-octahydroinden-5-yl]propan-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(3R,3aS,5R,7aR)-1,1,3-trimethyl-2,3,3a,4,5,6,7,7a-octahydroinden-5-yl]acetone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H26O/c1-10-9-15(3,4)14-6-5-12(7-11(2)16)8-13(10)14/h10,12-14H,5-9H2,1-4H3/t10-,12+,13+,14-/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
YMCULJCILXEENE-VZZFWQQMSA-N

>  <PUBCHEM_XLOGP3_AA>
4.3

>  <PUBCHEM_EXACT_MASS>
222.198365

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H26O

>  <PUBCHEM_MOLECULAR_WEIGHT>
222.37

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC(C2C1CC(CC2)CC(=O)C)(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CC([C@H]2[C@H]1C[C@@H](CC2)CC(=O)C)(C)C

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
222.198365

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <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  17  6
3  18  5
5  13  5
9  14  6

$$$$
