21626411
  -OEChem-09041502582D

 40 41  0     1  0  0  0  0  0999 V2000
    5.8503    2.0851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    0.1340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3660   -0.8660    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5000    0.6340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3122    0.4387    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3122   -1.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8958   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0566    1.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0071    0.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560    0.9792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560   -1.7112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9011    0.7944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0034    0.9763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612   -1.7377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8496   -1.4800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3567   -0.7808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3567    0.0487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    0.7166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0234    0.0263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0234   -0.7584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219   -1.4486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0369    2.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    2.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9631    2.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9631   -2.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0369   -2.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8145    0.2066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5964    0.6033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1997    1.3852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  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 17  1  6  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  1  0  0  0
  4  8  1  0  0  0  0
  4 10  1  6  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  6  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 16  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21626411

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
303

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAYAAAAAwAAAAAAAAAGAAAAAAGgAAAAAADQSAgAACAAAAAACIAoBSAAAAAAAgAAAAAAEAAAgAABIAAQAAAAAAgAAAAAEIiMCOgAAAAAAAAAAAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(1R,3aS,7R,7aR)-7-isopropyl-4-methylene-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]ethanone

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24O/c1-9(2)12-6-5-10(3)13-7-8-14(11(4)16)15(12)13/h9,12-15H,3,5-8H2,1-2,4H3/t12-,13-,14+,15-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YKWVCZPTAAKDIY-APIJFGDWSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
220.182715

> <PUBCHEM_MOLECULAR_FORMULA>
C15H24O

> <PUBCHEM_MOLECULAR_WEIGHT>
220.35046

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1CCC(=C)C2C1C(CC2)C(=O)C

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

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
220.182715

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
2  17  6
3  18  5
4  10  6
5  12  6

$$$$