69605072
  -OEChem-04262419322D

 64 65  0     1  0  0  0  0  0999 V2000
   10.6546    4.8833    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5815    0.0000 Na  0  4  0  0  0  0  0  0  0  0  0  0
    6.9011    9.1629    0.0000 Na  0  4  0  0  0  0  0  0  0  0  0  0
    5.5618    3.4842    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6929    4.6093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3385    4.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7283    5.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9385    6.6681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3806    5.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6163    5.1572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9286    3.9215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5435    0.6658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9366    3.7182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9366    2.7182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0706    2.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2046    2.7182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8828    4.0229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8828    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0706    4.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4664    3.2182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2046    3.7182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2946    2.2113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0866    1.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5946    4.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1886    0.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2865    1.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5755    4.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2325    2.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9598    3.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3677    2.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2459    5.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4198    2.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4115    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0266    1.8729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8100    1.7988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6318    1.8465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4202    2.1042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4691    4.6931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6721    4.6931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9201    3.6408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046    4.3382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3047    0.5963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6958    1.2922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1772    4.8699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3825    5.2405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0120    4.4458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7913    0.1729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5896    0.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8340    2.1004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7074    2.1768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6310    3.0503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5440    3.3612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7522    3.7378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3756    2.9461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3797    3.3953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3385    4.8382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3535    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6267    5.2272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7938    6.0066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8865    2.5636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3542    7.1281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8121    6.2902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7674    5.7585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
 16  4  1  6  0  0  0
 17  5  1  6  0  0  0
 21  6  1  1  0  0  0
  6 57  1  0  0  0  0
  7 27  2  0  0  0  0
  8 32  1  0  0  0  0
  8 62  1  0  0  0  0
  9 63  1  0  0  0  0
 10 64  1  0  0  0  0
 12 34  2  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 19  1  0  0  0  0
 13 24  1  1  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 35  1  6  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 15 36  1  1  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 20  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 28  1  1  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 26  1  0  0  0  0
 22 29  1  1  0  0  0
 22 30  1  0  0  0  0
 23 25  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 26  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 31  2  0  0  0  0
 27 32  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 33  2  0  0  0  0
 30 56  1  0  0  0  0
 31 34  1  0  0  0  0
 31 58  1  0  0  0  0
 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
 33 34  1  0  0  0  0
 33 61  1  0  0  0  0
M  RAD  2   2   2   3   2
M  END
> <PUBCHEM_COMPOUND_CID>
69605072

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
973

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PTIAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGwAACCAAD1SggAICAAAAAxCIQqBSAIIAAAAgAAAICAFAAEgAEBIAAQAAQAAFgAAIAYPIzPDPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H30FO8P.2Na/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,18(27)11-24)31-32(28,29)30;;/h6-7,9,12,15-17,24,26H,4-5,8,10-11H2,1-3H3,(H2,28,29,30);;/t12-,15-,16-,17-,19-,20-,21-,22-;;/m0../s1

> <PUBCHEM_IUPAC_INCHIKEY>
UBOUMINFDDCXDO-LWCNAHDDSA-N

> <PUBCHEM_EXACT_MASS>
518.14577163

> <PUBCHEM_MOLECULAR_FORMULA>
C22H30FNa2O8P

> <PUBCHEM_MOLECULAR_WEIGHT>
518.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)OP(=O)(O)O)C)O)F)C.[Na].[Na]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)OP(=O)(O)O)C)O)F)C.[Na].[Na]

> <PUBCHEM_CACTVS_TPSA>
141

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
518.14577163

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  24  5
14  35  6
15  36  5
20  28  5
22  29  5
16  4  6
17  5  6
21  6  5

$$$$