10168
  -OEChem-05302104162D

 29 31  0     0  0  0  0  0  0999 V2000
    6.4144    1.8713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.8367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.1633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176    1.8713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0641   -0.6908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1923   -2.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260    0.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -1.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -0.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321    0.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -1.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188   -1.8179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.8179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678    0.6696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.6696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.9962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9478    2.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3843    2.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5998   -1.0029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 27  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4 15  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 21  2  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 16  2  0  0  0  0
 14 22  1  0  0  0  0
 15 19  2  0  0  0  0
 16 18  1  0  0  0  0
 16 21  1  0  0  0  0
 17 20  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10168

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
487

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBQAAAGgAACAAADASAmAAwDoAAAgCIAqDSCAACAAAkIAAIiAEGCMgIJjaCFRKAcUAk4BEImYfL7vSuwAADAAAYAACAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4,5-dihydroxy-9,10-dioxo-anthracene-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4,5-dihydroxy-9,10-dioxo-2-anthracenecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4,5-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracene-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4,5-dihydroxy-9,10-diketo-anthracene-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
FCDLCPWAQCPTKC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
284.03208797

> <PUBCHEM_MOLECULAR_FORMULA>
C15H8O6

> <PUBCHEM_MOLECULAR_WEIGHT>
284.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
284.03208797

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  17  8
13  18  8
14  16  8
15  19  8
16  18  8
17  20  8
19  20  8
7  13  8
7  8  8
8  14  8
9  10  8
9  15  8

$$$$
