3083633
  -OEChem-04292400082D

 34 36  0     0  0  0  0  0  0999 V2000
    8.1465    1.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.1754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6497    1.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.1995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7961   -0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1580   -1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1580    0.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0641   -0.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    0.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0641    0.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282   -1.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1509   -1.8300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -1.8300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5998    0.6575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963    0.6575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5278   -1.6730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3249   -1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6798    2.1754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1164    2.1754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3319   -1.0150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -0.1648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -0.3950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -1.2410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 29  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 30  1  0  0  0  0
  5 19  1  0  0  0  0
  5 22  1  0  0  0  0
  6 21  1  0  0  0  0
  6 31  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 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 15 21  1  0  0  0  0
 16 20  2  0  0  0  0
 17 19  2  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 20 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3083633

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
464

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBQAAAGgAACAAADASgmAIyBoAABgCIAqBSAAACCAAkIAAAiAEGCMgMNzaGNRqAcWAl4BUIuYfL7PzO4AADCAAYAADAAAYQADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,8-dihydroxy-3-(hydroxymethyl)-6-methoxy-anthracene-9,10-dione

> <PUBCHEM_IUPAC_CAS_NAME>
1,8-dihydroxy-3-(hydroxymethyl)-6-methoxyanthracene-9,10-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,8-dihydroxy-3-(hydroxymethyl)-6-methoxyanthracene-9,10-dione

> <PUBCHEM_IUPAC_NAME>
1,8-dihydroxy-3-(hydroxymethyl)-6-methoxyanthracene-9,10-dione

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H12O6/c1-22-8-4-10-14(12(19)5-8)16(21)13-9(15(10)20)2-7(6-17)3-11(13)18/h2-5,17-19H,6H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
WJXSYUJKJSOJOG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
300.06338810

> <PUBCHEM_MOLECULAR_FORMULA>
C16H12O6

> <PUBCHEM_MOLECULAR_WEIGHT>
300.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)CO

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

$$$$
