273707
  -OEChem-05092419162D

 28 29  0     1  0  0  0  0  0999 V2000
    5.4460   -1.2127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4460    1.2127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2187   -2.4349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2187    2.4349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7403   -0.5041    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7403    0.5041    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1852   -2.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1852    2.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8908   -2.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8908    2.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5013   -1.0762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5013    1.0762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4515   -3.3242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3283   -3.3260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.4492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.4492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3283    3.3260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4515    3.3242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
273707

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
269

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAABgAAAAAAAwAAAAAAAYAAABAAAAGgAAAAAADBSgmAIyCIAABACIAiDSCAACAAAgAAAIiAAACIgJJiKAMRiCMAAkwAEKqAfAwKAOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8-acetoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl) acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid (8-acetyloxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(8-acetyloxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl) acetate

> <PUBCHEM_IUPAC_NAME>
(8-acetyloxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl) acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8-acetyloxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl) ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid (8-acetoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H12O4/c1-7(13)15-11-9-5-3-4-6-10(9)12(11)16-8(2)14/h3-6,11-12H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
IDJCWNFZCYUTTH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.7

> <PUBCHEM_EXACT_MASS>
220.07355886

> <PUBCHEM_MOLECULAR_FORMULA>
C12H12O4

> <PUBCHEM_MOLECULAR_WEIGHT>
220.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1C(C2=CC=CC=C12)OC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OC1C(C2=CC=CC=C12)OC(=O)C

> <PUBCHEM_CACTVS_TPSA>
52.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
220.07355886

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
5  1  3
10  12  8
11  12  8
6  2  3
7  8  8
7  9  8
8  10  8
9  11  8

$$$$