10208
  -OEChem-09272320472D

 29 31  0     0  0  0  0  0  0999 V2000
    6.4144    1.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.9176    1.8592    0.0000 O   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
    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
    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   -1.2100    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
    7.3321   -0.6962    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
    7.3321    0.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.2100    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
    2.0000   -0.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -1.1995    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
    7.8678    0.6575    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
    1.4643    0.6575    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
    7.8841   -1.7353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7319   -1.5116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5082   -0.6638    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 12  1  0  0  0  0
  1 28  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4 14  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 12 15  2  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  2  0  0  0  0
 15 21  1  0  0  0  0
 16 18  2  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10208

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
405

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBQAAAGgAACAAADASAmAAyBoAAAgCIAqBSAAACAAAkIAAIiAEGCMgIJjaCFRKAcUAk4BEImYeL6PSOwAADAAAYAACAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,8-dihydroxy-3-methyl-anthracene-9,10-dione

> <PUBCHEM_IUPAC_CAS_NAME>
1,8-dihydroxy-3-methylanthracene-9,10-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,8-dihydroxy-3-methylanthracene-9,10-dione

> <PUBCHEM_IUPAC_NAME>
1,8-dihydroxy-3-methylanthracene-9,10-dione

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,8-dihydroxy-3-methyl-9,10-anthraquinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H10O4/c1-7-5-9-13(11(17)6-7)15(19)12-8(14(9)18)3-2-4-10(12)16/h2-6,16-17H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
LQGUBLBATBMXHT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.5

> <PUBCHEM_EXACT_MASS>
254.05790880

> <PUBCHEM_MOLECULAR_FORMULA>
C15H10O4

> <PUBCHEM_MOLECULAR_WEIGHT>
254.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
254.05790880

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

$$$$