2948
  -OEChem-05052403412D

 31 33  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
    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
    8.1962   -1.2964    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
    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
    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    0.7624    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    0.2485    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
    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
    8.1962    0.7519    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
    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    1.3719    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
  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 15  1  0  0  0  0
  4 28  1  0  0  0  0
  5 20  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  2  0  0  0  0
  9 11  1  0  0  0  0
  9 17  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 20  1  0  0  0  0
 16 18  1  0  0  0  0
 16 23  1  0  0  0  0
 17 19  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  2  0  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
 21 29  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2948

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
460

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBQAAAGgAACAAADASgmAIyBoAABgCIAqhSgAACCAAkIAAIiAEGCMgMJzaGNRqAcWAl4BUIuYeL7vzu4AADCAAYAADAAAYQADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-hydroxy-1-methoxy-9,10-dioxo-anthracene-2-carbaldehyde

> <PUBCHEM_IUPAC_CAS_NAME>
3-hydroxy-1-methoxy-9,10-dioxo-2-anthracenecarboxaldehyde

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-hydroxy-1-methoxy-9,10-dioxoanthracene-2-carbaldehyde

> <PUBCHEM_IUPAC_NAME>
3-hydroxy-1-methoxy-9,10-dioxoanthracene-2-carbaldehyde

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-methoxy-3-oxidanyl-9,10-bis(oxidanylidene)anthracene-2-carbaldehyde

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-hydroxy-9,10-diketo-1-methoxy-anthracene-2-carbaldehyde

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H10O5/c1-21-16-11(7-17)12(18)6-10-13(16)15(20)9-5-3-2-4-8(9)14(10)19/h2-7,18H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
IPDMWUNUULAXLU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
282.05282342

> <PUBCHEM_MOLECULAR_FORMULA>
C16H10O5

> <PUBCHEM_MOLECULAR_WEIGHT>
282.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C2C(=CC(=C1C=O)O)C(=O)C3=CC=CC=C3C2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C2C(=CC(=C1C=O)O)C(=O)C3=CC=CC=C3C2=O

> <PUBCHEM_CACTVS_TPSA>
80.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
282.05282342

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

$$$$