6688
  -OEChem-06302402102D

 26 28  0     0  0  0  0  0  0999 V2000
    6.4144   -2.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144    2.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9478   -2.3508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9478    2.3508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 25  1  0  0  0  0
  2 12  1  0  0  0  0
  2 26  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 18  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6688

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
342

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBQAAAGgAACAAADASAmAAwBoAAAgCIAqBSAAACAAAkIAAIiAEGCMgIJjaCFRKAcUAk4BEImYfLyPCOgQABAAAYAACCAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,4-dihydroxyanthracene-9,10-dione

> <PUBCHEM_IUPAC_CAS_NAME>
1,4-dihydroxyanthracene-9,10-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,4-dihydroxyanthracene-9,10-dione

> <PUBCHEM_IUPAC_NAME>
1,4-dihydroxyanthracene-9,10-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,4-bis(oxidanyl)anthracene-9,10-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,4-dihydroxy-9,10-anthraquinone

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

> <PUBCHEM_IUPAC_INCHIKEY>
GUEIZVNYDFNHJU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.7

> <PUBCHEM_EXACT_MASS>
240.04225873

> <PUBCHEM_MOLECULAR_FORMULA>
C14H8O4

> <PUBCHEM_MOLECULAR_WEIGHT>
240.21

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)O)O

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

$$$$
