149782
  -OEChem-04282423092D

 33 35  0     0  0  0  0  0  0999 V2000
    6.4144    1.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -1.1995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0641    0.3521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.1754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260    0.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321    0.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -0.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    0.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282    0.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188   -1.8300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5929    1.3252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7958    1.3222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.4792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.8300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.6575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.0083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9478    2.1754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1938   -1.8195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2403    0.3197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4639    1.1675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6161    1.3912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 29  1  0  0  0  0
  2 15  1  0  0  0  0
  2 30  1  0  0  0  0
  3 16  1  0  0  0  0
  3 21  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  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  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  2  0  0  0  0
  9 13  1  0  0  0  0
  9 18  2  0  0  0  0
 10 11  1  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 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>
149782

> <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>
AAADccB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBQAAAGgAACAAADASgmAIyBoAABgCIAqBSAAACAAAkIAAIiAEGCMgIJzaCNRqAcUAl4BUIuYeL7PTO4AADCAAYAADAAAYQADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,3-dihydroxy-2-(methoxymethyl)anthracene-9,10-dione

> <PUBCHEM_IUPAC_CAS_NAME>
1,3-dihydroxy-2-(methoxymethyl)anthracene-9,10-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,3-dihydroxy-2-(methoxymethyl)anthracene-9,10-dione

> <PUBCHEM_IUPAC_NAME>
1,3-dihydroxy-2-(methoxymethyl)anthracene-9,10-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(methoxymethyl)-1,3-bis(oxidanyl)anthracene-9,10-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,3-dihydroxy-2-(methoxymethyl)-9,10-anthraquinone

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

> <PUBCHEM_IUPAC_INCHIKEY>
OBAYLECORSQIQW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
284.06847348

> <PUBCHEM_MOLECULAR_FORMULA>
C16H12O5

> <PUBCHEM_MOLECULAR_WEIGHT>
284.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
COCC1=C(C=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COCC1=C(C=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)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  11  8
11  15  8
14  15  8
17  19  8
18  20  8
19  20  8
6  10  8
6  7  8
7  14  8
8  17  8
8  9  8
9  18  8

$$$$
