70605165
  -OEChem-05072402362D

 54 55  0     0  0  0  0  0  0999 V2000
    8.1149    0.0000    0.0000 Na  0  4  0  0  0  0  0  0  0  0  0  0
   10.0677    3.4916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8716    3.4716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5979    3.5158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1280    6.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5979    6.5158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3960    6.4582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1959    4.0158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3299    2.5158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4677    3.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3357    3.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6036    3.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1998    3.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7357    3.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9318    3.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7318    4.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7318    5.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8379    3.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0037    3.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9318    5.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8379    5.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9998    4.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5979    5.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1396    3.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678    4.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1319    5.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2716    3.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4639    4.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4639    5.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998    5.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3299    3.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    4.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8644    4.4581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0674    4.4550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9390    3.0085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7360    3.0115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2070    3.0018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0040    3.0049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5965    4.4648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7994    4.4617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1324    4.4514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3354    4.4483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8451    2.8612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3961    5.3486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8451    6.1704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5356    5.2803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1420    2.8449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7359    3.6495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0008    5.3258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2237    5.4906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8478    4.4192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638    6.7770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7329    3.7058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  1  0  0  0  0
  3 19  1  0  0  0  0
  4 16  1  0  0  0  0
  4 28  1  0  0  0  0
  5 26  1  0  0  0  0
  5 53  1  0  0  0  0
  6 23  2  0  0  0  0
  7 30  2  0  0  0  0
  8 31  1  0  0  0  0
  8 54  1  0  0  0  0
  9 31  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 18  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 23  1  0  0  0  0
 18 43  1  0  0  0  0
 19 22  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  2  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 26  1  0  0  0  0
 22 46  1  0  0  0  0
 23 29  1  0  0  0  0
 24 27  2  0  0  0  0
 24 47  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 30  1  0  0  0  0
 27 48  1  0  0  0  0
 28 29  2  0  0  0  0
 28 31  1  0  0  0  0
 29 49  1  0  0  0  0
 30 32  1  0  0  0  0
 32 50  1  0  0  0  0
 32 51  1  0  0  0  0
 32 52  1  0  0  0  0
M  RAD  1   1   2
M  END
> <PUBCHEM_COMPOUND_CID>
70605165

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
687

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PCAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASgmAIyDoAABgCIAqDSCAICCAAkIAAIiAFGCMgNJzaGNR6CeWCl4BULuYeI7KzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H22O8.Na/c1-14(24)17-7-5-15(11-19(17)25)29-9-3-2-4-10-30-16-6-8-18-20(26)13-22(23(27)28)31-21(18)12-16;/h5-8,11-13,25H,2-4,9-10H2,1H3,(H,27,28);

> <PUBCHEM_IUPAC_INCHIKEY>
RQDIEEHRCGOBIX-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
449.12123694

> <PUBCHEM_MOLECULAR_FORMULA>
C23H22NaO8

> <PUBCHEM_MOLECULAR_WEIGHT>
449.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1=C(C=C(C=C1)OCCCCCOC2=CC3=C(C=C2)C(=O)C=C(O3)C(=O)O)O.[Na]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1=C(C=C(C=C1)OCCCCCOC2=CC3=C(C=C2)C(=O)C=C(O3)C(=O)O)O.[Na]

> <PUBCHEM_CACTVS_TPSA>
119

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
449.12123694

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  18  8
15  20  8
16  17  8
16  18  8
17  21  8
17  23  8
19  22  8
19  24  8
20  21  8
22  26  8
23  29  8
24  27  8
25  26  8
25  27  8
28  29  8
4  16  8
4  28  8

$$$$