442756
  -OEChem-04242405132D

 30 32  0     0  0  0  0  0  0999 V2000
    3.7817   -2.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2785    2.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0602    1.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2829   -1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7319   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -0.4884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.3362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -1.5599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2484   -2.3508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8118    2.3508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5984    0.7162    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 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5 18  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 12 13  2  0  0  0  0
 13 17  1  0  0  0  0
 13 20  1  0  0  0  0
 14 17  2  0  0  0  0
 14 21  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
442756

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
434

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBQAAAGgAACAAADASAmAAyBoAAAgCIAqBSAAACAAAkIAAIiAEGiMgJJjaCFRKAcUEk4BEJmYeLzPDO4AADAAAYQADAAAYAADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,2,5-trihydroxy-6-methyl-anthracene-9,10-dione

> <PUBCHEM_IUPAC_CAS_NAME>
1,2,5-trihydroxy-6-methylanthracene-9,10-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,2,5-trihydroxy-6-methylanthracene-9,10-dione

> <PUBCHEM_IUPAC_NAME>
1,2,5-trihydroxy-6-methylanthracene-9,10-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-1,5,6-tris(oxidanyl)anthracene-9,10-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,2,5-trihydroxy-6-methyl-9,10-anthraquinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H10O5/c1-6-2-3-7-10(12(6)17)13(18)8-4-5-9(16)15(20)11(8)14(7)19/h2-5,16-17,20H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
BATFHSIVMJJJAF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
270.05282342

> <PUBCHEM_MOLECULAR_FORMULA>
C15H10O5

> <PUBCHEM_MOLECULAR_WEIGHT>
270.24

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

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

> <PUBCHEM_CACTVS_TPSA>
94.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
270.05282342

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
12  13  8
13  17  8
14  17  8
15  18  8
16  19  8
18  19  8
6  12  8
6  7  8
7  14  8
8  15  8
8  9  8
9  16  8

$$$$