240121
 OpenBabel05082101102D

 47 49  0  0  1  0  0  0  0  0999 V2000
    5.3693    1.9986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3450    0.5675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0430   -0.7554    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1420   -0.3215    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9195    0.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430    1.4352    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1499    0.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9070   -1.7401    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9440   -0.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5430    1.4352    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4569   -1.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9288   -1.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1665    0.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2616    1.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6286   -2.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4683    2.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2702    1.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0965    2.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5442   -0.1574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2740    1.9938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7199    0.1775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5577    0.8884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279   -2.3337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0820   -0.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5640   -0.3215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0551   -0.5697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9452   -1.3918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3551   -2.1521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1025   -2.5120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7251    0.3844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5531    1.1382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7285    1.8144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8537    1.8734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7947    0.9986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563    0.8305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    0.0167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2437   -0.3097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1994   -2.8798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0760   -2.8617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0578   -1.9851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0866    2.4788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4220    3.0507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    2.3861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4457    1.6157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6087    2.4773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7472    2.6403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  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  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 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 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>
240121

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
414

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYMAAAAwAAAABgAYAADAAAAAGgAAAAAAD0SAgAACCAAABAAIAACQCAAAAAAAAAAAAAAAAAAAAAIAAAACAAAEAAAAAAGAwPAPgAAAAAAAAADAAAQAADAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl) acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid (2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl) ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2,6,6,8-tetramethyl-8-tricyclo[5.3.1.0<SUP>1,5</SUP>]undecanyl) acetate

>  <PUBCHEM_IUPAC_NAME>
(2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl) acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl) ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid (2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl) ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H28O2/c1-11-6-7-13-15(3,4)14-10-17(11,13)9-8-16(14,5)19-12(2)18/h11,13-14H,6-10H2,1-5H3

>  <PUBCHEM_IUPAC_INCHIKEY>
HQKQRXZEXPXXIG-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.5

>  <PUBCHEM_EXACT_MASS>
264.20893

>  <PUBCHEM_MOLECULAR_FORMULA>
C17H28O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
264.4

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

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCC2C13CCC(C(C3)C2(C)C)(C)OC(=O)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>
5

>  <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>
10  17  3
3  9  3
4  11  3
6  7  3
8  16  3

$$$$
