269315
  -OEChem-04292400282D

 27 28  0     0  0  0  0  0  0999 V2000
    6.6380    2.0814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1963    2.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4197    1.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4197   -0.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3754    1.7296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3866   -1.4870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7407   -2.5669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7556    0.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7556   -0.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6496    1.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6496   -0.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9738    1.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9738   -1.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5556    0.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5556   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9989   -0.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9989    0.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5650    0.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3754   -1.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6424   -1.6078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -1.6812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9450    0.0468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1713    2.3976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7418    2.5669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9579    0.7630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4174   -1.5974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 23  1  0  0  0  0
  2 12  1  0  0  0  0
  2 24  1  0  0  0  0
  3 14  1  0  0  0  0
  3 25  1  0  0  0  0
  4 15  1  0  0  0  0
  4 26  1  0  0  0  0
  5 17  2  0  0  0  0
  6 19  1  0  0  0  0
  6 27  1  0  0  0  0
  7 19  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 11 20  1  0  0  0  0
 12 17  1  0  0  0  0
 13 16  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
269315

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
656

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAABAAAAAAAAAAAGgAACAAADASAgAAACAAAAgCIAqDSCAIAAAAgIAAACAFAAEgJBAAAAQAAUAAEwAAJkYIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3,4,5-tetrahydroxy-6-oxo-benzo[7]annulene-8-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2,3,4,5-tetrahydroxy-6-oxo-8-benzo[7]annulenecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,3,4,5-tetrahydroxy-6-oxobenzo[7]annulene-8-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
2,3,4,5-tetrahydroxy-6-oxobenzo[7]annulene-8-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3,4,5-tetrakis(oxidanyl)-6-oxidanylidene-benzo[7]annulene-8-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,3,4,5-tetrahydroxy-6-keto-benzocycloheptene-8-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H8O7/c13-6-3-5(12(18)19)1-4-2-7(14)10(16)11(17)8(4)9(6)15/h1-3,14,16-17H,(H,13,15)(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
PJSKCCANFAFYHW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.3

> <PUBCHEM_EXACT_MASS>
264.02700259

> <PUBCHEM_MOLECULAR_FORMULA>
C12H8O7

> <PUBCHEM_MOLECULAR_WEIGHT>
264.19

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C2C=C(C(=C(C2=C(C(=O)C=C1C(=O)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C2C=C(C(=C(C2=C(C(=O)C=C1C(=O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
135

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
264.02700259

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
11  15  8
12  17  8
13  16  8
14  15  8
16  18  8
17  18  8
8  10  8
8  12  8
8  9  8
9  11  8
9  13  8

$$$$
