313325
  -OEChem-05052418572D

 52 55  0     1  0  0  0  0  0999 V2000
    3.8000    1.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.5204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.5204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.5204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340    3.5204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.4796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144   -3.5142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176   -3.5142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0641   -0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.5204    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6660   -0.4796    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5321    1.0204    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5321    2.0204    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6660    2.5204    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8000    2.0204    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5321   -0.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340    2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -0.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -2.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -0.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -2.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -0.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    0.2104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030   -0.1696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.4004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    1.7104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030    2.8304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631    1.7104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3234    2.6280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7219    1.9378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188    0.1750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    0.8304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.1750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.1404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030    3.8304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678   -2.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.6467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970    3.8304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5929    0.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7958    0.0179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9478   -3.8304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3843   -3.8304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5998   -0.6400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 40  1  0  0  0  0
  3 13  1  0  0  0  0
  3 42  1  0  0  0  0
  4 14  1  0  0  0  0
  4 43  1  0  0  0  0
  5 19  1  0  0  0  0
  5 47  1  0  0  0  0
  6 21  2  0  0  0  0
  7 24  1  0  0  0  0
  7 50  1  0  0  0  0
  8 25  1  0  0  0  0
  8 51  1  0  0  0  0
  9 30  1  0  0  0  0
  9 52  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 15 19  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  2  0  0  0  0
 16 22  1  0  0  0  0
 17 20  2  0  0  0  0
 17 23  1  0  0  0  0
 18 21  1  0  0  0  0
 18 24  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 22 26  2  0  0  0  0
 22 39  1  0  0  0  0
 23 28  2  0  0  0  0
 23 41  1  0  0  0  0
 24 27  2  0  0  0  0
 25 29  2  0  0  0  0
 26 27  1  0  0  0  0
 26 30  1  0  0  0  0
 27 44  1  0  0  0  0
 28 29  1  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
313325

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
630

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YMEAAAAAAADBQAAAGgAACAAADRSgmAIwBoAABgCIAqBSAAACAAAkIAAIiAEGCMgJNjaCFRKCcUAl4BELmQfI7PzOwAADAAAYAACAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,8-dihydroxy-3-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-10H-anthracen-9-one

> <PUBCHEM_IUPAC_CAS_NAME>
1,8-dihydroxy-3-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]-10H-anthracen-9-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,8-dihydroxy-3-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10<I>H</I>-anthracen-9-one

> <PUBCHEM_IUPAC_NAME>
1,8-dihydroxy-3-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(hydroxymethyl)-10-[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-1,8-bis(oxidanyl)-10H-anthracen-9-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,8-dihydroxy-3-methylol-10-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)-10H-anthracen-9-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2

> <PUBCHEM_IUPAC_INCHIKEY>
AFHJQYHRLPMKHU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.1

> <PUBCHEM_EXACT_MASS>
418.12638228

> <PUBCHEM_MOLECULAR_FORMULA>
C21H22O9

> <PUBCHEM_MOLECULAR_WEIGHT>
418.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C(C(C(C(O4)CO)O)O)O)C=C(C=C3O)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C(C(C(C(O4)CO)O)O)O)C=C(C=C3O)CO

> <PUBCHEM_CACTVS_TPSA>
168

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.12638228

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
6

> <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  1  3
11  17  3
15  19  3
16  18  8
16  22  8
17  20  8
17  23  8
18  24  8
12  2  3
20  25  8
22  26  8
23  28  8
24  27  8
25  29  8
26  27  8
28  29  8
13  3  3
14  4  3

$$$$