162476
 OpenBabel05082101102D

 35 35  0  0  1  0  0  0  0  0999 V2000
    3.3660   -0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -0.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.0670    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7320    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    0.4330    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9641    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3044   -0.5054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1306    0.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3335    0.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1996   -0.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9966   -0.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    0.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    0.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.0301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    1.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6541    1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4272    0.9890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5841   -0.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8441   -1.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7741   -1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3722    0.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7522    1.4700    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 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  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 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  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>
162476

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
270

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADFSggAICCAAABACIACDSCAAAAAAgAAAIAAAAAAgABAIAIAACAAAEgAAAIAHA4FwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[1-[2-(3,3-dimethyloxiran-2-yl)ethyl]-1-methyl-allyl] acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [5-(3,3-dimethyl-2-oxiranyl)-3-methylpent-1-en-3-yl] ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-1-en-3-yl] acetate

>  <PUBCHEM_IUPAC_NAME>
[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-1-en-3-yl] acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[5-(3,3-dimethyloxiran-2-yl)-3-methyl-pent-1-en-3-yl] ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [1-[2-(3,3-dimethyloxiran-2-yl)ethyl]-1-methyl-allyl] ester

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

>  <PUBCHEM_IUPAC_INCHIKEY>
SVXOLLYBCSDBKK-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)(CCC1C(O1)(C)C)C=C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OC(C)(CCC1C(O1)(C)C)C=C

>  <PUBCHEM_CACTVS_TPSA>
38.8

>  <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>
10  11  3
5  6  3

$$$$
