21125296
 OpenBabel05082101102D

 46 48  0  0  1  0  0  0  0  0999 V2000
    5.2945    2.7141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0430   -1.0371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1420   -0.6032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9195    0.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430    1.1536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1499    0.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9070   -2.0218    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5430    1.1536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9440   -0.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4569   -1.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1665    0.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9288   -2.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2616    1.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6286   -2.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4683    2.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3693    1.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2702    1.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3762   -0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3539    1.9823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7199   -0.1041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5577    0.6067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279   -2.6154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0820   -1.2076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5640   -0.6032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0551   -0.8513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9452   -1.6735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7251    0.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5531    0.8565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3551   -2.4337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1025   -2.7936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7285    1.5327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8537    1.5917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7947    0.7169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563    0.5488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299   -0.2650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2437   -0.5914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1994   -3.1615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0760   -3.1433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0578   -2.2667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0866    2.1971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4220    2.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    2.1044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0012    0.7244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8288    1.0140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5392    1.8416    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 10  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  1  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 23  1  1  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  1  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  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 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 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
21125296

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
396

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4IAAAAAAAAAAAAAAAAAAAAYMAAAAwAAAABgAYAADAAAAAGgAAAAAADwSAgAACAAAAAAAIAIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H28O/c1-11-6-7-13-15(3,4)14-10-17(11,13)9-8-16(14,5)12(2)18/h11,13-14H,6-10H2,1-5H3/t11-,13+,14-,16-,17+/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
ZSPIIBJQRZLFHP-DTWJZALFSA-N

>  <PUBCHEM_XLOGP3_AA>
4.7

>  <PUBCHEM_EXACT_MASS>
248.214016

>  <PUBCHEM_MOLECULAR_FORMULA>
C17H28O

>  <PUBCHEM_MOLECULAR_WEIGHT>
248.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC2C13CCC(C(C3)C2(C)C)(C)C(=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CC[C@@H]2[C@]13CC[C@]([C@H](C3)C2(C)C)(C)C(=O)C

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
248.214016

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <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
8  16  6

$$$$
