6440618
 OpenBabel05082101102D

 44 46  0  0  1  0  0  0  0  0999 V2000
    5.8277   -0.8334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0430   -0.4062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1420    0.0276    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9195    1.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430    1.7844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1499    0.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9440    0.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5430    1.7844    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4569   -0.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9070   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1665    1.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9288   -1.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2616    1.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9769    2.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6286   -2.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5890   -1.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3106   -2.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3762    0.3964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3539    2.6131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7199    0.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5577    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0820   -0.5768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5640    0.0276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2132    2.3094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0551   -0.2205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9452   -1.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7251    0.7336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5531    1.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3551   -1.8029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1025   -2.1628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7285    2.1636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8537    2.2225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7947    1.3477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563    1.1796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    0.3659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2437    0.0394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5355    2.4164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2459    3.2440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4183    2.9544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4806   -2.6854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8813   -2.9442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7580   -2.9261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7398   -2.0495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  6  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  6  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  6  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  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 15  1  0  0  0  0
  8 25  1  1  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6440618

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
417

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4IAAAAAAAAAAAAAAAAAAAAYMAAAAwAAAABgAYAADAAAAAGgAAAAAADwSAgAACAAAAAACIAqBSAAAAAAAgAAAACAAAAEgAAAIAAQAAAAAAgAAIAQMAgMAPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1Z)-1-[(1S,5S,7R,8R)-6,6,8-trimethyl-2-tricyclo[5.3.1.01,5]undecanylidene]propan-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(1Z)-1-[(1S,5S,7R,8R)-6,6,8-trimethyl-2-tricyclo[5.3.1.01,5]undecanylidene]-2-propanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>Z</I>)-1-[(1<I>S</I>,5<I>S</I>,7<I>R</I>,8<I>R</I>)-6,6,8-trimethyl-2-tricyclo[5.3.1.0<SUP>1,5</SUP>]undecanylidene]propan-2-one

>  <PUBCHEM_IUPAC_NAME>
(1Z)-1-[(1S,5S,7R,8R)-6,6,8-trimethyl-2-tricyclo[5.3.1.01,5]undecanylidene]propan-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1Z)-1-[(1S,5S,7R,8R)-6,6,8-trimethyl-2-tricyclo[5.3.1.01,5]undecanylidene]propan-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1Z)-1-[(1S,5S,7R,8R)-6,6,8-trimethyl-2-tricyclo[5.3.1.01,5]undecanylidene]acetone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H26O/c1-11-7-8-17-10-14(11)16(3,4)15(17)6-5-13(17)9-12(2)18/h9,11,14-15H,5-8,10H2,1-4H3/b13-9-/t11-,14-,15+,17-/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
WXETUDXXEZHSCS-MAVITOTKSA-N

>  <PUBCHEM_XLOGP3_AA>
4.3

>  <PUBCHEM_EXACT_MASS>
246.198365

>  <PUBCHEM_MOLECULAR_FORMULA>
C17H26O

>  <PUBCHEM_MOLECULAR_WEIGHT>
246.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC23CC1C(C2CCC3=CC(=O)C)(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CC[C@]2\3C[C@H]1C([C@@H]2CC/C3=C/C(=O)C)(C)C

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
246.198365

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <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  10  6
3  19  6
5  20  6
8  15  6

$$$$
