70605824
  -OEChem-05092417182D

 63 64  0     1  0  0  0  0  0999 V2000
    7.2471    0.0000    0.0000 Na  0  4  0  0  0  0  0  0  0  0  0  0
    8.3312    5.3237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.3237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8232    5.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    4.3237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    8.3237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8116    8.3583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    8.3237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4613    5.7962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5895    4.2996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    5.3237    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.0632    5.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    5.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    5.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292    5.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    5.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292    6.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    4.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    6.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    7.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8232    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    7.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7292    5.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7292    6.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    3.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    8.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5933    5.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    8.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.0137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8637    6.2986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0666    6.2986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316    6.2986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346    6.2986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2753    3.7411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6738    4.4314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6602    7.1337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    7.9437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0791    6.7411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776    7.4314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.7037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    5.5137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2650    7.1566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6602    4.1337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    8.6337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    8.6337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    7.3606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    6.2868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6602    2.5137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341    2.5137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700    8.5137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    9.4437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9970    5.4841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 16  1  0  0  0  0
  3 21  1  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5 11  1  0  0  0  0
  5 53  1  0  0  0  0
  6 23  1  0  0  0  0
  6 55  1  0  0  0  0
  7 24  2  0  0  0  0
  8 32  2  0  0  0  0
  9 34  1  0  0  0  0
  9 63  1  0  0  0  0
 10 34  2  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 13 20  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  2  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 22  1  0  0  0  0
 17 24  1  0  0  0  0
 18 31  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 19 25  1  0  0  0  0
 20 22  2  0  0  0  0
 20 45  1  0  0  0  0
 21 27  1  0  0  0  0
 22 46  1  0  0  0  0
 23 26  2  0  0  0  0
 24 30  1  0  0  0  0
 25 33  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 28  1  0  0  0  0
 26 32  1  0  0  0  0
 27 28  2  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 30  2  0  0  0  0
 29 34  1  0  0  0  0
 30 51  1  0  0  0  0
 31 36  2  0  0  0  0
 31 52  1  0  0  0  0
 32 35  1  0  0  0  0
 33 37  2  0  0  0  0
 33 54  1  0  0  0  0
 35 56  1  0  0  0  0
 35 57  1  0  0  0  0
 35 58  1  0  0  0  0
 36 59  1  0  0  0  0
 36 60  1  0  0  0  0
 37 61  1  0  0  0  0
 37 62  1  0  0  0  0
M  RAD  1   1   2
M  END
> <PUBCHEM_COMPOUND_CID>
70605824

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
865

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PCAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADBSgmAIyDoAABgCIAqDSCAICCAAkIAAIiAFGCMgNNzaGNR6CeWCl4BULuYeI7OzOIAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H26O9.Na/c1-4-6-19-22(10-8-17(15(3)28)25(19)31)34-13-16(29)14-35-23-11-9-18-21(30)12-24(27(32)33)36-26(18)20(23)7-5-2;/h4-5,8-12,16,29,31H,1-2,6-7,13-14H2,3H3,(H,32,33);

> <PUBCHEM_IUPAC_INCHIKEY>
YCQJMDDXQGXBQH-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
517.14745168

> <PUBCHEM_MOLECULAR_FORMULA>
C27H26NaO9

> <PUBCHEM_MOLECULAR_WEIGHT>
517.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1=C(C(=C(C=C1)OCC(COC2=C(C3=C(C=C2)C(=O)C=C(O3)C(=O)O)CC=C)O)CC=C)O.[Na]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1=C(C(=C(C=C1)OCC(COC2=C(C3=C(C=C2)C(=O)C=C(O3)C(=O)O)CC=C)O)CC=C)O.[Na]

> <PUBCHEM_CACTVS_TPSA>
140

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
517.14745168

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  13  8
12  15  8
13  20  8
15  17  8
17  22  8
17  24  8
19  21  8
19  23  8
20  22  8
21  27  8
23  26  8
24  30  8
26  28  8
27  28  8
29  30  8
4  15  8
4  29  8
11  5  3

$$$$