106770
 OpenBabel05082101102D

 35 35  0  0  1  0  0  0  0  0999 V2000
    3.9680   -0.6013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6791   -0.6316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2144    1.0157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770   -0.0135    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1590   -0.0135    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4680    0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4680    0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -0.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5712   -0.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0371    0.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4190   -1.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079    0.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4223    0.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3733   -0.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8740   -0.6259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0744    1.0664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4032    1.5541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5328    1.5541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8615    1.0664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0696   -0.4581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2068   -1.3242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0728   -1.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6267    0.4369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2287    1.2182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4474    0.8201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8294   -1.0820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2274   -1.8633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0087   -1.4652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7472   -0.1194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    1.6885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    1.4652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1817   -0.8611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9630   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5649    0.3182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  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 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  2  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 15  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
106770

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
270

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADFSggAICCAAABACIACDSCAAAAAAgAAAIAAAAAAgBBAIAIAACAAAEgAACIAGA4FwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[1-methyl-1-(5-methyl-5-vinyl-tetrahydrofuran-2-yl)ethyl] acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid 2-(5-ethenyl-5-methyl-2-oxolanyl)propan-2-yl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-(5-ethenyl-5-methyloxolan-2-yl)propan-2-yl acetate

>  <PUBCHEM_IUPAC_NAME>
2-(5-ethenyl-5-methyloxolan-2-yl)propan-2-yl acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(5-ethenyl-5-methyl-oxolan-2-yl)propan-2-yl ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [1-methyl-1-(5-methyl-5-vinyl-tetrahydrofuran-2-yl)ethyl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H20O3/c1-6-12(5)8-7-10(15-12)11(3,4)14-9(2)13/h6,10H,1,7-8H2,2-5H3

>  <PUBCHEM_IUPAC_INCHIKEY>
PZMSWQCFPOWCEC-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2

>  <PUBCHEM_EXACT_MASS>
212.141244

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H20O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
212.28

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC(C)(C)C1CCC(O1)(C)C=C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OC(C)(C)C1CCC(O1)(C)C=C

>  <PUBCHEM_CACTVS_TPSA>
35.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
212.141244

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
4  8  3
5  9  3

$$$$
