10469084
  -OEChem-04282423142D

 33 35  0     0  0  0  0  0  0999 V2000
    3.7817    1.7623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    1.7277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -2.2723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2785    1.7623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0602   -1.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    0.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -0.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    0.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -1.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    0.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -1.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    0.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901    0.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901   -1.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -0.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    0.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9215    2.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -1.9269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    0.5606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2829   -1.9269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7319    0.5606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -0.7607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.6085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -1.8322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8118    2.0785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2377    2.8056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3882    2.5885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6054    1.7390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5984   -0.9885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 21  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4 16  1  0  0  0  0
  4 29  1  0  0  0  0
  5 18  1  0  0  0  0
  5 33  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 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 23  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  2  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 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10469084

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
IKIAXVIGUJMLHC-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)OC)C(=O)C3=C(C2=O)C=C(C=C3O)O

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

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

$$$$
