5281855
  -OEChem-01291616582D

 28 31  0     0  0  0  0  0  0999 V2000
    2.8660   -0.4894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.5314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8611   -2.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3038    2.5636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5632   -3.4884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5632    3.5095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -1.0136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920   -1.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    1.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4542    2.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7308   -1.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4542   -2.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7308    2.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5828   -2.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5828    2.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1916    2.3083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9810   -2.3421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2840    3.1833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8565   -3.0947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0202    3.8089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0939   -3.8089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 19  1  0  0  0  0
  2 13  1  0  0  0  0
  2 20  1  0  0  0  0
  3 16  1  0  0  0  0
  3 26  1  0  0  0  0
  4 15  1  0  0  0  0
  4 25  1  0  0  0  0
  5 21  1  0  0  0  0
  5 28  1  0  0  0  0
  6 22  1  0  0  0  0
  6 27  1  0  0  0  0
  7 20  2  0  0  0  0
  8 19  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 17  2  0  0  0  0
 11 20  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 22  2  0  0  0  0
 16 21  2  0  0  0  0
 17 21  1  0  0  0  0
 17 24  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281855

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_MOLECULAR_WEIGHT>
302.19264

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
302.006267

> <PUBCHEM_EXACT_MASS>
302.006267

> <PUBCHEM_MOLECULAR_FORMULA>
C14H6O8

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H

> <PUBCHEM_IUPAC_INCHIKEY>
AFSDNFLWKVMVRB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_COMPLEXITY>
475

> <PUBCHEM_CACTVS_TPSA>
134

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBwPAAAAAAAAAAAAAAAAAAAAAAAAAA0aIEAAAAAAACRQAAAGgAACAAADASAmAAwDoAABgCIAiDSCAACCAAkIAAAiAEGiMgNJzKGNBqCeyOlwBULuYfK7PzOoAABCAAYQABAAAIQADCAAAAAAAAAAA==

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
127

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
1  14  8
1  19  8
10  12  8
10  13  8
11  17  8
11  20  8
12  18  8
12  19  8
13  15  8
14  16  8
15  22  8
16  21  8
17  21  8
18  22  8
2  13  8
2  20  8
9  10  8
9  11  8
9  14  8

$$$$
