93838
 OpenBabel05082101102D

 44 45  0  0  1  0  0  0  0  0999 V2000
    4.8198   -1.5590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -0.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1160    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8198    0.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7709   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7709   -1.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3748   -2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4981    0.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5799   -1.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0720    0.6254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2829    0.3690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1494   -1.8281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8397   -2.2266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8397    0.7266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1494    0.3281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7571   -0.3515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7571   -1.1485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3875   -0.3148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8998    0.3565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6739   -1.8624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -2.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -2.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999   -2.7806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7734   -2.8570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   -1.9835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8966    0.2839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9730    1.1573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0996    1.2338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2155   -2.3394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0815   -2.2022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9443   -1.3362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    2.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    2.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  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 16  1  0  0  0  0
 12 29  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>
93838

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
350

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAAAAAAAGgAAAAAADlSggAICCAAABAAIAACQCAAAAAAAAAAAAAAAAAABAAIAAAACAAAEAAACAAGA4PwPgAAAAAAAAAAAAAYAADCAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2,6,10,10-tetramethyl-1-oxaspiro[4.5]decan-6-yl) acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid (2,6,10,10-tetramethyl-1-oxaspiro[4.5]decan-6-yl) ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2,6,10,10-tetramethyl-1-oxaspiro[4.5]decan-6-yl) acetate

>  <PUBCHEM_IUPAC_NAME>
(2,6,10,10-tetramethyl-1-oxaspiro[4.5]decan-6-yl) acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2,6,10,10-tetramethyl-1-oxaspiro[4.5]decan-6-yl) ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid (2,6,10,10-tetramethyl-1-oxaspiro[4.5]decan-6-yl) ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H26O3/c1-11-7-10-15(17-11)13(3,4)8-6-9-14(15,5)18-12(2)16/h11H,6-10H2,1-5H3

>  <PUBCHEM_IUPAC_INCHIKEY>
LTAWGWRPOGXHBD-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.1

>  <PUBCHEM_EXACT_MASS>
254.188195

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H26O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
254.36

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC2(O1)C(CCCC2(C)OC(=O)C)(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCC2(O1)C(CCCC2(C)OC(=O)C)(C)C

>  <PUBCHEM_CACTVS_TPSA>
35.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
254.188195

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
12  16  3
4  7  3
6  15  3

$$$$
