16220111
 OpenBabel05082101102D

 44 46  0  0  1  0  0  0  0  0999 V2000
    6.4362    1.8796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0430   -0.7073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1420   -0.2734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9195    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430    1.4834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1499    0.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9070   -1.6920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4569   -0.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9440   -0.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9288   -1.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5430    1.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1665    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2616    1.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6286   -2.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9769    2.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1414    0.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8216    0.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3762    0.0954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3539    2.3120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7199    0.2257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5577    0.9365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279   -2.2856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0551   -0.5216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9452   -1.3437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0820   -0.8779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5640   -0.2734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3551   -2.1040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1025   -2.4638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7285    1.8625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8537    1.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7947    1.0467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563    0.8786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    0.0648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2437   -0.2616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1994   -2.8317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0760   -2.8136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0578   -1.9369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5355    2.1153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2459    2.9429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4183    2.6533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671   -0.2307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2433   -0.2635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2761    0.6127    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  1  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  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 11  1  0  0  0  0
  5 20  1  1  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 23  1  1  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 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  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
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  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>
16220111

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
443

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4IAAAAAAAAAAAAAAAAAAAAYMAAAAgAAAABAAYAACAAAAAGgAAAAAADwSAgAACAAAAAACIAoBQAAAAAAAgAAAACAEAAEgAABIAAAAAAAAAgAAIAQMIiMCPgAAAAAAAAAAAAAAAAAAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(1R,2R,5S,7R)-2,6,6,8-tetramethyl-9-tricyclo[5.3.1.01,5]undec-8-enyl]ethanone

>  <PUBCHEM_IUPAC_CAS_NAME>
1-[(1R,2R,5S,7R)-2,6,6,8-tetramethyl-9-tricyclo[5.3.1.01,5]undec-8-enyl]ethanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-[(1<I>R</I>,2<I>R</I>,5<I>S</I>,7<I>R</I>)-2,6,6,8-tetramethyl-9-tricyclo[5.3.1.0<SUP>1,5</SUP>]undec-8-enyl]ethanone

>  <PUBCHEM_IUPAC_NAME>
1-[(1R,2R,5S,7R)-2,6,6,8-tetramethyl-9-tricyclo[5.3.1.01,5]undec-8-enyl]ethanone

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(1R,2R,5S,7R)-2,6,6,8-tetramethyl-9-tricyclo[5.3.1.01,5]undec-8-enyl]ethanone

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(1R,2R,5S,7R)-2,6,6,8-tetramethyl-9-tricyclo[5.3.1.01,5]undec-8-enyl]ethanone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H26O/c1-10-6-7-15-16(4,5)14-9-17(10,15)8-13(11(14)2)12(3)18/h10,14-15H,6-9H2,1-5H3/t10-,14+,15+,17+/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
YBUIAJZFOGJGLJ-SWRJLBSHSA-N

>  <PUBCHEM_XLOGP3_AA>
4

>  <PUBCHEM_EXACT_MASS>
246.198365

>  <PUBCHEM_MOLECULAR_FORMULA>
C17H26O

>  <PUBCHEM_MOLECULAR_WEIGHT>
246.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC2C13CC(C2(C)C)C(=C(C3)C(=O)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CC[C@@H]2[C@@]13C[C@H](C2(C)C)C(=C(C3)C(=O)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>
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  6  5
3  19  6
5  20  5
7  15  6

$$$$
