5319108
  -OEChem-05122406062D

 31 33  0     0  0  0  0  0  0999 V2000
    6.0682   -1.7653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1804    1.7662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198   -2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9464    2.8040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -1.7894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7202    1.7798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -1.7653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6876    0.8806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0273    1.9785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -0.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    0.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -0.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -1.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0522    1.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -1.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8443    0.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -1.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -0.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9502    1.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -1.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8523    1.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6744    1.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3776   -0.0746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    0.0676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1733    2.3862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865   -3.1160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4821    3.1160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2560    1.4678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2946    1.3601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 18  1  0  0  0  0
  2 15  1  0  0  0  0
  2 26  1  0  0  0  0
  3 16  1  0  0  0  0
  3 27  1  0  0  0  0
  4 20  1  0  0  0  0
  4 28  1  0  0  0  0
  5 21  1  0  0  0  0
  5 29  1  0  0  0  0
  6 22  1  0  0  0  0
  6 30  1  0  0  0  0
  7 18  2  0  0  0  0
  8 23  1  0  0  0  0
  8 31  1  0  0  0  0
  9 23  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 14 19  2  0  0  0  0
 14 23  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 22  1  0  0  0  0
 17 24  1  0  0  0  0
 19 21  1  0  0  0  0
 19 25  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5319108

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
509

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwPAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgAACAAADASAmAAwDoAABgCIAiDSCAACCAAkIAAAiAEGiMgNJzKGNBqCeyOlwBULuYfK7PzOoAABCAAYQABAAAIQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,4,8,9,10-pentahydroxy-6-oxo-benzo[c]chromene-1-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3,4,8,9,10-pentahydroxy-6-oxo-1-benzo[c][1]benzopyrancarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3,4,8,9,10-pentahydroxy-6-oxobenzo[c]chromene-1-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
3,4,8,9,10-pentahydroxy-6-oxobenzo[c]chromene-1-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,4,8,9,10-pentakis(oxidanyl)-6-oxidanylidene-benzo[c]chromene-1-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,4,8,9,10-pentahydroxy-6-keto-benzo[c]chromene-1-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H8O9/c15-5-2-4-7(11(19)9(5)17)8-3(13(20)21)1-6(16)10(18)12(8)23-14(4)22/h1-2,15-19H,(H,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
FLZGFQFYDGHWLR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.8

> <PUBCHEM_EXACT_MASS>
320.01683183

> <PUBCHEM_MOLECULAR_FORMULA>
C14H8O9

> <PUBCHEM_MOLECULAR_WEIGHT>
320.21

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C2C(=C(C(=C1O)O)O)C3=C(C(=C(C=C3C(=O)O)O)O)OC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C2C(=C(C(=C1O)O)O)C3=C(C(=C(C=C3C(=O)O)O)O)OC2=O

> <PUBCHEM_CACTVS_TPSA>
165

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
320.01683183

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

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

$$$$