70488358
  -OEChem-05102422312D

 68 67  0     0  0  0  0  0  0999 V2000
   11.0248    8.9650    0.0000 Na  0  4  0  0  0  0  0  0  0  0  0  0
    7.5482   12.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6822   17.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4142   18.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0841    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0841    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    9.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8162    9.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8162   10.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6822   11.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6822   12.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5482   13.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6822   14.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4142   14.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6822   15.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4142   15.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5482   15.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5482   16.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4142   17.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2962    6.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6947    6.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0060    6.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075    6.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8720    8.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4735    7.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4301    4.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8287    5.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1622    7.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5607    8.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1400    5.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7415    4.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7381    9.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3396    9.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5641    3.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9626    3.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0282    9.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4267    9.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2740    3.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8754    3.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6041   11.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2056   10.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6981    1.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0966    2.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8942   10.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2928   11.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4079    2.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0094    1.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4701   12.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716   12.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1452   13.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9512   13.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1452   15.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9512   15.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6263   16.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0248   17.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9512   18.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 19  1  0  0  0  0
  2 21  1  0  0  0  0
  3 27  2  0  0  0  0
  4 28  1  0  0  0  0
  4 68  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 10  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 11  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 12  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 13  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 14  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 15  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 16  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 17  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 18  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 19  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 20  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 62  1  0  0  0  0
 23 25  2  0  0  0  0
 23 63  1  0  0  0  0
 24 26  2  0  0  0  0
 24 64  1  0  0  0  0
 25 26  1  0  0  0  0
 25 65  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
M  RAD  1   1   2
M  END
> <PUBCHEM_COMPOUND_CID>
70488358

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
335

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MCAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyBoAABgCIAqBSAAICCAAkIAAIiAFGCMgMNjKENRqCeSCkwBEIqYeIzKDOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H40O3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-27-23-18-16-22(17-19-23)24(26)21-25;/h16-19,25H,2-15,20-21H2,1H3;

> <PUBCHEM_IUPAC_INCHIKEY>
YTQIFJFWCQCJJA-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
399.28751442

> <PUBCHEM_MOLECULAR_FORMULA>
C24H40NaO3

> <PUBCHEM_MOLECULAR_WEIGHT>
399.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCOC1=CC=C(C=C1)C(=O)CO.[Na]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCOC1=CC=C(C=C1)C(=O)CO.[Na]

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
399.28751442

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8

$$$$