69458727
  -OEChem-05042400412D

 61 62  0     1  0  0  0  0  0999 V2000
    9.7850    4.3790    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.3454    7.8310    0.0000 Na  0  4  0  0  0  0  0  0  0  0  0  0
    5.3454   10.3772    0.0000 Na  0  4  0  0  0  0  0  0  0  0  0  0
    6.0319    4.9745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7950    4.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0465    5.6040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8722    4.7874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6979    3.9707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1934    5.2919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3767    3.4662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3931    3.7182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3931    2.7182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5271    2.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6610    2.7182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3393    4.0229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5271    4.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3393    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6610    3.7182    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7510    2.2113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9229    3.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5431    1.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3931    4.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    0.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7430    1.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1493    4.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7587    3.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242    2.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8076    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763    2.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4830    1.8729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2664    1.7988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3972    3.1432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9256    4.6931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1285    4.6931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0883    1.8465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8767    2.1042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6610    4.3382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3838    2.8034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3838    3.6329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7612    0.5963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1523    1.2922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0131    4.7182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3931    5.3382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7731    4.7182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2478    0.1729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460    0.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3787    3.2065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7635    3.8313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1388    3.2161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8361    3.3953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4476    5.4345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7950    4.8382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8100    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7146    3.6876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5074    3.7695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3430    2.5636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2001    4.3343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8298    5.7941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  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
  4 54  1  0  0  0  0
  5 19  1  0  0  0  0
  5 55  1  0  0  0  0
  6 26  2  0  0  0  0
  7 30  1  0  0  0  0
  8 32  2  0  0  0  0
  9 60  1  0  0  0  0
 10 61  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 23  1  1  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 13 33  1  6  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 14 34  1  1  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 35  1  6  0  0  0
 16 21  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 21  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  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 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 24  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 25  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 29  2  0  0  0  0
 26 30  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 31  2  0  0  0  0
 28 53  1  0  0  0  0
 29 32  1  0  0  0  0
 29 56  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 31 32  1  0  0  0  0
 31 59  1  0  0  0  0
M  RAD  2   2   2   3   2
M  END
> <PUBCHEM_COMPOUND_CID>
69458727

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
889

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PDIAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACCAAD1SggAICAAAAAxCIQqBSAIIAAAAgAAAICAFAAEgAEBIAAQAAQAAFgAAIAYPIzPDPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H29O8P.2Na/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19;;/h5,7,9,14-16,18,23,25H,3-4,6,8,10-11H2,1-2H3,(H2,26,27,28);;/t14-,15-,16?,18+,19-,20-,21-;;/m0../s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZXUCCRQGCTXZCF-KYUCLDOASA-N

> <PUBCHEM_EXACT_MASS>
486.13954344

> <PUBCHEM_MOLECULAR_FORMULA>
C21H29Na2O8P

> <PUBCHEM_MOLECULAR_WEIGHT>
486.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CC(C3C(C1CCC2(C(=O)COP(=O)(O)O)O)CCC4=CC(=O)C=CC34C)O.[Na].[Na]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COP(=O)(O)O)O)CCC4=CC(=O)C=C[C@]34C)O.[Na].[Na]

> <PUBCHEM_CACTVS_TPSA>
141

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
486.13954344

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  23  5
13  33  6
14  34  5
15  35  6
20  27  5
16  4  6
19  5  3

$$$$