70622861
  -OEChem-04192415192D

 45 44  0     0  0  0  0  0  0999 V2000
    7.4501   11.1200    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9650    0.0000 Na  0  4  0  0  0  0  0  0  0  0  0  0
    6.5841   10.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4501   12.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3162   10.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8520    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8520    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9860    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9860    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5841    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5841    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4501    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    9.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4501    9.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5841    9.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6400    5.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2415    4.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0641    3.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4626    3.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9301    4.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3287    5.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7740    3.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3754    3.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5060    6.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1075    6.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1981    1.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5966    2.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7962    6.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1947    6.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9080    2.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5094    1.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7400    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1811    7.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9871    7.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1811    9.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9871    9.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9871   12.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8531   10.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3 20  1  0  0  0  0
  4 44  1  0  0  0  0
  5 45  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  2  0  0  0  0
 17 41  1  0  0  0  0
 18 20  2  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 43  1  0  0  0  0
M  RAD  1   2   2
M  END
> <PUBCHEM_COMPOUND_CID>
70622861

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
204

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMCIAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACCAADASAmAAyBoAAARCAAiBCAAACAAAgIAAIiAAGCIgIJiKAERKAMAAkwBEIiAeAwOAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H25O3P.Na/c1-2-3-4-5-6-7-8-9-14-10-12-15(13-11-14)18-19(16)17;/h10-13,16-17H,2-9H2,1H3;

> <PUBCHEM_IUPAC_INCHIKEY>
AJEDMYGYRXWKMU-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
307.14390093

> <PUBCHEM_MOLECULAR_FORMULA>
C15H25NaO3P

> <PUBCHEM_MOLECULAR_WEIGHT>
307.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCC1=CC=C(C=C1)OP(O)O.[Na]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCC1=CC=C(C=C1)OP(O)O.[Na]

> <PUBCHEM_CACTVS_TPSA>
49.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
307.14390093

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
14  16  8
14  17  8
16  18  8
17  19  8
18  20  8
19  20  8

$$$$