10639
  -OEChem-05082400392D

 33 35  0     0  0  0  0  0  0999 V2000
    3.7817    1.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    1.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -2.1754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2785    1.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0602   -1.1995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -0.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -1.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    0.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901    0.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901   -1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    0.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -0.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    0.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282   -0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -1.8300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2829   -1.8300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    0.6575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7319    0.6575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -0.6638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.5116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -1.7353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2484    2.1754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8118    2.1754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2361   -1.2410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4663   -0.3950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6203   -0.1648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 29  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 30  1  0  0  0  0
  5 18  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  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  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 17  2  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  0  0  0  0
 15 19  2  0  0  0  0
 16 18  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10639

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
448

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBQAAAGgAACAAADASAmAIyBoAABgCIAqBSAAACCAAkIAAAiAEGCMgMJzaGNRqAcWAl4BUIuYeL7PzO4AADCAAYAADAAAYQADAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H12O5/c1-7-3-9-13(11(17)4-7)16(20)14-10(15(9)19)5-8(21-2)6-12(14)18/h3-6,17-18H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
FFWOKTFYGVYKIR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
284.06847348

> <PUBCHEM_MOLECULAR_FORMULA>
C16H12O5

> <PUBCHEM_MOLECULAR_WEIGHT>
284.26

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

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

> <PUBCHEM_CACTVS_TPSA>
83.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
284.06847348

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

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

$$$$