2950
  -OEChem-11232513112D

 26 28  0     0  0  0  0  0  0999 V2000
    4.6660    1.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.1754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144    1.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176    1.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260    0.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -1.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321    0.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -0.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188   -1.8300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.8300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678    0.6575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.6575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678   -1.0083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.0083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9478    2.1754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3843    2.1754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3 11  1  0  0  0  0
  3 25  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 13 19  1  0  0  0  0
 14 18  2  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2950

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
346

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBQAAAGgAACAAADASAmAAwBoAAAgCIAqBSAAACAAAkIAAIiAEGCMgIJjaCFRKAcUAk4BEImYeL6PSOgAABAAAYAACAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,8-dihydroxyanthracene-9,10-dione

> <PUBCHEM_IUPAC_CAS_NAME>
1,8-dihydroxyanthracene-9,10-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,8-dihydroxyanthracene-9,10-dione

> <PUBCHEM_IUPAC_NAME>
1,8-dihydroxyanthracene-9,10-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,8-bis(oxidanyl)anthracene-9,10-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,8-dihydroxy-9,10-anthraquinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16H

> <PUBCHEM_IUPAC_INCHIKEY>
QBPFLULOKWLNNW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.2

> <PUBCHEM_EXACT_MASS>
240.04225873

> <PUBCHEM_MOLECULAR_FORMULA>
C14H8O4

> <PUBCHEM_MOLECULAR_WEIGHT>
240.21

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

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

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
240.04225873

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
11  15  8
12  16  8
13  17  8
14  18  8
15  17  8
16  18  8
5  11  8
5  7  8
6  12  8
6  8  8
7  13  8
8  14  8

$$$$
