179377
  -OEChem-04232403272D

 66 71  0     1  0  0  0  0  0999 V2000
    5.5301    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7817    3.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7817   -3.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2785    3.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2785   -3.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0602    0.4758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0602   -0.4758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5301   -0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901    0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901   -0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    2.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -2.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901    2.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901   -2.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    2.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    2.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -2.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282    0.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282   -0.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9932    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0671   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -0.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    0.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2829   -0.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2829    0.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    2.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -2.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7319    2.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7319   -2.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879    1.0116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.1638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -0.0599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121    0.0599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.1638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -1.0116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2484    3.8508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2484   -3.8508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8118    3.8508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8118   -3.8508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2361    0.4344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4663    1.2804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6203    1.5106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6203   -1.5106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4663   -1.2804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2361   -0.4344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 20  2  0  0  0  0
  3 25  1  0  0  0  0
  3 57  1  0  0  0  0
  4 26  1  0  0  0  0
  4 58  1  0  0  0  0
  5 27  1  0  0  0  0
  5 59  1  0  0  0  0
  6 28  1  0  0  0  0
  6 60  1  0  0  0  0
  7 31  1  0  0  0  0
  7 39  1  0  0  0  0
  8 32  1  0  0  0  0
  8 40  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 41  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 42  1  0  0  0  0
 11 15  2  0  0  0  0
 11 21  1  0  0  0  0
 12 16  2  0  0  0  0
 12 22  1  0  0  0  0
 13 17  2  0  0  0  0
 13 23  1  0  0  0  0
 14 18  2  0  0  0  0
 14 24  1  0  0  0  0
 15 19  1  0  0  0  0
 15 25  1  0  0  0  0
 16 20  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 21 29  2  0  0  0  0
 21 43  1  0  0  0  0
 22 30  2  0  0  0  0
 22 44  1  0  0  0  0
 23 31  2  0  0  0  0
 23 45  1  0  0  0  0
 24 32  2  0  0  0  0
 24 46  1  0  0  0  0
 25 33  2  0  0  0  0
 26 34  2  0  0  0  0
 27 35  2  0  0  0  0
 28 36  2  0  0  0  0
 29 33  1  0  0  0  0
 29 37  1  0  0  0  0
 30 34  1  0  0  0  0
 30 38  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
 33 47  1  0  0  0  0
 34 48  1  0  0  0  0
 35 49  1  0  0  0  0
 36 50  1  0  0  0  0
 37 51  1  0  0  0  0
 37 52  1  0  0  0  0
 37 53  1  0  0  0  0
 38 54  1  0  0  0  0
 38 55  1  0  0  0  0
 38 56  1  0  0  0  0
 39 61  1  0  0  0  0
 39 62  1  0  0  0  0
 39 63  1  0  0  0  0
 40 64  1  0  0  0  0
 40 65  1  0  0  0  0
 40 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
179377

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
895

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB8PAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGDAAAAAADBVAAAGgAACAAADQSAmAIyBoAABgCIAqBSAAACCAAkIAAAiAEGCMgMJzaGNRqAcWAl4BUIuQeI7PzO4AADCAAYAADAAAYQADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
10-(4,5-dihydroxy-2-methoxy-7-methyl-10-oxo-9H-anthracen-9-yl)-1,8-dihydroxy-3-methoxy-6-methyl-10H-anthracen-9-one

> <PUBCHEM_IUPAC_CAS_NAME>
10-(4,5-dihydroxy-2-methoxy-7-methyl-10-oxo-9H-anthracen-9-yl)-1,8-dihydroxy-3-methoxy-6-methyl-10H-anthracen-9-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
10-(4,5-dihydroxy-2-methoxy-7-methyl-10-oxo-9<I>H</I>-anthracen-9-yl)-1,8-dihydroxy-3-methoxy-6-methyl-10<I>H</I>-anthracen-9-one

> <PUBCHEM_IUPAC_NAME>
10-(4,5-dihydroxy-2-methoxy-7-methyl-10-oxo-9H-anthracen-9-yl)-1,8-dihydroxy-3-methoxy-6-methyl-10H-anthracen-9-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methoxy-10-[2-methoxy-7-methyl-4,5-bis(oxidanyl)-10-oxidanylidene-9H-anthracen-9-yl]-6-methyl-1,8-bis(oxidanyl)-10H-anthracen-9-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
10-(4,5-dihydroxy-10-keto-2-methoxy-7-methyl-9H-anthracen-9-yl)-1,8-dihydroxy-3-methoxy-6-methyl-10H-anthracen-9-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H26O8/c1-13-5-17-25(19-9-15(39-3)11-23(35)29(19)31(37)27(17)21(33)7-13)26-18-6-14(2)8-22(34)28(18)32(38)30-20(26)10-16(40-4)12-24(30)36/h5-12,25-26,33-36H,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
CZJNLQOXUCEPOH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.4

> <PUBCHEM_EXACT_MASS>
538.16276778

> <PUBCHEM_MOLECULAR_FORMULA>
C32H26O8

> <PUBCHEM_MOLECULAR_WEIGHT>
538.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C5=C(C(=CC(=C5)C)O)C(=O)C6=C4C=C(C=C6O)OC)C=C(C=C3O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C5=C(C(=CC(=C5)C)O)C(=O)C6=C4C=C(C=C6O)OC)C=C(C=C3O)OC

> <PUBCHEM_CACTVS_TPSA>
134

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
538.16276778

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  12  3
11  15  8
11  21  8
12  16  8
12  22  8
13  17  8
13  23  8
14  18  8
14  24  8
15  25  8
16  26  8
17  27  8
18  28  8
21  29  8
22  30  8
23  31  8
24  32  8
25  33  8
26  34  8
27  35  8
28  36  8
29  33  8
30  34  8
31  35  8
32  36  8
9  11  3

$$$$
