160474
  -OEChem-04292400062D

 33 35  0     0  0  0  0  0  0999 V2000
    6.4144    1.7623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -1.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.7277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.2723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0641    0.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260    0.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321    0.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -1.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -0.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    0.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188   -1.9269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5929    1.2283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7958    1.2253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.3823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.9269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.5606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.1052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1938   -1.9164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5908    1.7390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.5885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9584    2.8056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5998    0.5673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 21  1  0  0  0  0
  2 15  1  0  0  0  0
  2 29  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5 16  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  2  0  0  0  0
 10 13  1  0  0  0  0
 10 18  2  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 19  1  0  0  0  0
 17 25  1  0  0  0  0
 18 20  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  2  0  0  0  0
 19 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>
160474

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
434

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBQAAAGgAACAAADASgmAIyBoAABgCIAqBSAAACCAAkIAAIiAEGCMgMNzaGNRqAcWAl4BUIuYeL7PzO4AADCAAYAADAAAYQADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-hydroxy-2-(hydroxymethyl)-1-methoxy-anthracene-9,10-dione

> <PUBCHEM_IUPAC_CAS_NAME>
3-hydroxy-2-(hydroxymethyl)-1-methoxyanthracene-9,10-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-hydroxy-2-(hydroxymethyl)-1-methoxyanthracene-9,10-dione

> <PUBCHEM_IUPAC_NAME>
3-hydroxy-2-(hydroxymethyl)-1-methoxyanthracene-9,10-dione

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-hydroxy-1-methoxy-2-methylol-9,10-anthraquinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H12O5/c1-21-16-11(7-17)12(18)6-10-13(16)15(20)9-5-3-2-4-8(9)14(10)19/h2-6,17-18H,7H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
ASFZQCLAQPBWDN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
284.06847348

> <PUBCHEM_MOLECULAR_FORMULA>
C16H12O5

> <PUBCHEM_MOLECULAR_WEIGHT>
284.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C2C(=CC(=C1CO)O)C(=O)C3=CC=CC=C3C2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C2C(=CC(=C1CO)O)C(=O)C3=CC=CC=C3C2=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>
10  18  8
11  15  8
14  15  8
17  19  8
18  20  8
19  20  8
6  7  8
6  8  8
7  14  8
8  11  8
9  10  8
9  17  8

$$$$
