3600596
  -OEChem-05251313202D

 30 32  0     1  0  0  0  0  0999 V2000
    4.2155   -0.5306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3836   -2.6055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8966    1.6919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3143    0.9875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5816   -1.5306    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7155   -1.0306    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7155   -0.0306    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5816    0.4694    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4476   -1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4476   -0.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3723   -2.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785   -1.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7210   -0.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3088    0.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4898    2.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1488   -0.7792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5816    1.0894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6596   -1.6132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0582   -0.9230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0582   -0.1383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6596    0.5520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3714   -3.1224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9888   -2.5685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6562    0.4815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1044   -0.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7858   -0.7518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0562    2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2377    3.1719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9234    2.3533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 13  2  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3600596

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
379

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAASJEgAAwAAAAAAASAEgAAAAAGgAAAAAAD1SggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAABABYAAAACAAAFIAACAAHL7PyPgAAAAAAAAABAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H14O5/c1-10(9(13)14-2)6-3-4-11(16-6)5-15-8(12)7(10)11/h6-7H,3-5H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
HVRYQSOBKGUPLN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.1

> <PUBCHEM_EXACT_MASS>
226.084124

> <PUBCHEM_MOLECULAR_FORMULA>
C11H14O5

> <PUBCHEM_MOLECULAR_WEIGHT>
226.22586

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C2CCC3(C1C(=O)OC3)O2)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(C2CCC3(C1C(=O)OC3)O2)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
61.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
226.084124

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
6  10  3
7  13  3
8  14  3
9  11  3

$$$$