62127
 OpenBabel05082101102D

 47 49  0  0  1  0  0  0  0  0999 V2000
    4.9654   -0.5307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6384   -0.9789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1484   -0.5808    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1636   -0.4071    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9844   -1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2242    0.4353    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9774   -1.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4830    1.4012    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7464    2.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8216    0.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4644    1.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4959   -0.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9147    1.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730    0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8088   -2.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7419    2.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6725   -1.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4137   -2.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6948   -0.8738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5459   -0.4599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8706   -2.1852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5883   -1.6804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0642    2.9162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1333    2.4758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231    1.0075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2847    0.2226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5869    1.9064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9057    1.5674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1114   -0.8457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9369   -0.7952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5225    1.3259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8956    1.8232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6107   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8255    0.5514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1984   -2.2749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6999   -2.9942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4191   -2.4927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1089   -0.6133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3896   -1.1148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8911   -1.8340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3407    2.2067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9023    2.9660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1430    2.5276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8148   -2.0432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2532   -2.8026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0126   -2.3642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  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 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 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 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62127

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
400

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAABgAAAAAAAwAAAABgAAAGAAAAAAGgAAAAAAD0SAgAACCAAABAAIAACQCAAAAAAAAAAAAAAAAAAAAAIAAAACAAAEAAAAAAGAwPAPgAAAAAAAAAAAAAYAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(4,4,8-trimethyl-1-tricyclo[6.3.1.02,5]dodecanyl) acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid (4,4,8-trimethyl-1-tricyclo[6.3.1.02,5]dodecanyl) ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(4,4,8-trimethyl-1-tricyclo[6.3.1.0<SUP>2,5</SUP>]dodecanyl) acetate

>  <PUBCHEM_IUPAC_NAME>
(4,4,8-trimethyl-1-tricyclo[6.3.1.02,5]dodecanyl) acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4,4,8-trimethyl-1-tricyclo[6.3.1.02,5]dodecanyl) ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid (4,4,8-trimethyl-1-tricyclo[6.3.1.02,5]dodecanyl) ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H28O2/c1-12(18)19-17-8-5-7-16(4,11-17)9-6-13-14(17)10-15(13,2)3/h13-14H,5-11H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
SJDDHMSVZMBJPH-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.7

>  <PUBCHEM_EXACT_MASS>
264.20893

>  <PUBCHEM_MOLECULAR_FORMULA>
C17H28O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
264.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC12CCCC(C1)(CCC3C2CC3(C)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OC12CCCC(C1)(CCC3C2CC3(C)C)C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
264.20893

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <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>
6  1  3
3  7  3
4  10  3
8  17  3

$$$$
