70524896
  -OEChem-05102422122D

 66 67  0     1  0  0  0  0  0999 V2000
    7.2639    0.8660    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1855    0.0000 Na  0  4  0  0  0  0  0  0  0  0  0  0
    8.5768   10.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3398    9.4941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5913   10.8799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4170   10.0633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5448    5.9418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1299    1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3979    0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7639    1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7639    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9379    8.9941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9379    7.9941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0719    7.4941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2058    7.9941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8841    9.2988    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0719    9.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2058    8.9941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8841    7.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2958    7.4872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4677    8.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0879    6.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1899    5.9248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9379    9.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2878    6.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6942    9.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3036    8.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3690    8.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1938    4.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3524    5.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6070    9.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4211    7.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4128    6.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0278    7.1489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8112    7.0748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9420    8.4191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4704    9.9690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6733    9.9690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2058    9.6141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6331    7.1224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4215    7.3801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9286    8.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9286    8.9088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3060    5.8722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6971    6.5681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6536    5.6138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5579    9.9941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9379   10.6141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179    9.9941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9235    8.4824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3083    9.1072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6836    8.4920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3810    8.6712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9924   10.7104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3398   10.1141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5738    4.9224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1961    4.3048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8137    4.9272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3548    5.2759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2594    8.9635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0522    9.0454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8878    7.8396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9830    9.8101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6669    1.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8609    0.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0739    2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  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  3  1  6  0  0  0
  3 54  1  0  0  0  0
 18  4  1  1  0  0  0
  4 55  1  0  0  0  0
  5 26  2  0  0  0  0
  6 31  1  0  0  0  0
  6 63  1  0  0  0  0
  7 33  2  0  0  0  0
  8 64  1  0  0  0  0
  9 65  1  0  0  0  0
 10 66  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 24  1  1  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 13 34  1  6  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 14 35  1  1  0  0  0
 15 18  1  0  0  0  0
 15 20  1  0  0  0  0
 15 36  1  6  0  0  0
 16 21  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 25  1  0  0  0  0
 20 27  1  1  0  0  0
 20 28  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  1  0  0  0  0
 23 29  1  6  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 30  2  0  0  0  0
 26 31  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 32  2  0  0  0  0
 28 53  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 30 33  1  0  0  0  0
 30 59  1  0  0  0  0
 31 60  1  0  0  0  0
 31 61  1  0  0  0  0
 32 33  1  0  0  0  0
 32 62  1  0  0  0  0
M  RAD  1   2   2
M  END
> <PUBCHEM_COMPOUND_CID>
70524896

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
804

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PCIAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACCAAD1SggAICAAAAAhCIQqBSAIIAAAAgAAAICAFAAEgAEBIAAQAAQAAFgAAIAYPIzPDPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H30O5.Na.H3O4P/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20;;1-5(2,3)4/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3;;(H3,1,2,3,4)/t12-,14-,15-,17-,19+,20-,21-,22-;;/m0../s1

> <PUBCHEM_IUPAC_INCHIKEY>
HWDSOPWCUZZORE-VJWYNRERSA-N

> <PUBCHEM_EXACT_MASS>
495.17598891

> <PUBCHEM_MOLECULAR_FORMULA>
C22H33NaO9P

> <PUBCHEM_MOLECULAR_WEIGHT>
495.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2C3CCC(C3(CC(C2C4(C1=CC(=O)C=C4)C)O)C)(C(=O)CO)O.OP(=O)(O)O.[Na]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)CO)O.OP(=O)(O)O.[Na]

> <PUBCHEM_CACTVS_TPSA>
173

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
495.17598891

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
12  24  5
13  34  6
14  35  5
15  36  6
20  27  5
23  29  6
16  3  6
18  4  5

$$$$