10086148
  -OEChem-04282423142D

 34 36  0     0  0  0  0  0  0999 V2000
    7.8167    1.7623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    1.7277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -2.2723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5984    0.7519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198    1.7623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -1.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    0.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -0.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    0.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -0.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    0.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -1.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8282    0.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8282   -1.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7343   -0.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7343    0.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    0.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -1.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -0.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    0.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5984   -1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6768    2.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8210   -1.9269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -1.9269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    0.5606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2863   -1.8322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1341   -1.6085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9105   -0.7607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1365    0.4439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865    2.0785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9930    1.7390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2102    2.5885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3606    2.8056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 22  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4 16  1  0  0  0  0
  4 29  1  0  0  0  0
  5 17  1  0  0  0  0
  5 30  1  0  0  0  0
  6 19  1  0  0  0  0
  6 34  1  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 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  2  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10086148

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
477

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBQAAAGgAACAAADASAmAIyBoAABgCIAqBSAAACCAAkIAAAiAEGiMgNJzaGNRqAcWMl4BULuYeL7PzO4AADCAAYQADAAAYQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,6,8-trihydroxy-1-methoxy-3-methyl-anthracene-9,10-dione

> <PUBCHEM_IUPAC_CAS_NAME>
2,6,8-trihydroxy-1-methoxy-3-methylanthracene-9,10-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,6,8-trihydroxy-1-methoxy-3-methylanthracene-9,10-dione

> <PUBCHEM_IUPAC_NAME>
2,6,8-trihydroxy-1-methoxy-3-methylanthracene-9,10-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-methoxy-3-methyl-2,6,8-tris(oxidanyl)anthracene-9,10-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,6,8-trihydroxy-1-methoxy-3-methyl-9,10-anthraquinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H12O6/c1-6-3-8-12(16(22-2)13(6)19)15(21)11-9(14(8)20)4-7(17)5-10(11)18/h3-5,17-19H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
JGWNHIDADWFGIJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
300.06338810

> <PUBCHEM_MOLECULAR_FORMULA>
C16H12O6

> <PUBCHEM_MOLECULAR_WEIGHT>
300.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C(=C1O)OC)C(=O)C3=C(C2=O)C=C(C=C3O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C(=C1O)OC)C(=O)C3=C(C2=O)C=C(C=C3O)O

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
300.06338810

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

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

$$$$
