69051200
  -OEChem-06201307482D

 62 63  0     1  0  0  0  0  0999 V2000
    9.7538    2.6034    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.2900    1.0632    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.7950    0.6365    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.0182   -1.0974    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0319    0.3928    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7950   -0.3635    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.0622   -0.3807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8566    1.6087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6510    3.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7485    2.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7590    2.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.8635    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -1.8635    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271   -2.3635    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6610   -1.8635    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393   -0.5588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393   -2.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271   -0.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -1.3635    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.8635    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7510   -2.3703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5431   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -3.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -3.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1493    0.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9229   -1.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4163   -1.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -1.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -3.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0465    1.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -2.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -3.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4587   -2.4800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0664   -2.6694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -2.7351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -2.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    0.1115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    0.1115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2046   -1.9158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610   -0.2435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -3.9854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -3.2895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    0.1365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.7565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    0.1365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -4.4087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -4.4056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9229   -1.9835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5429   -1.3635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9229   -0.7435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0005   -1.2205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2087   -0.8438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8320   -1.6356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8361   -1.1864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -4.5817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7757    1.5800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4502    0.8525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430   -2.0180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1532    3.9617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1120    2.2040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  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
  7 27  2  0  0  0  0
  8 32  1  0  0  0  0
  9 34  2  0  0  0  0
 10 61  1  0  0  0  0
 11 62  1  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  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 15 36  1  0  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  6  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 57  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
 33 34  1  0  0  0  0
 33 60  1  0  0  0  0
M  CHG  4   2   1   3   1   5  -1   6  -1
M  END
> <PUBCHEM_COMPOUND_CID>
69051200

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
973

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PTIAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGwAACCAAD1SggAICAAAAARCIQqBSAIIAAAAgAAAICAFAAEgAABIAAQAAAAAFgAAIAYPIzPDPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
disodium;(9R,10S,11S,13S,16R,17R)-9-fluoro-10,13,16-trimethyl-3-oxo-17-(2-phosphonooxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-11,17-diolate

> <PUBCHEM_IUPAC_CAS_NAME>
disodium;(9R,10S,11S,13S,16R,17R)-9-fluoro-10,13,16-trimethyl-3-oxo-17-(1-oxo-2-phosphonooxyethyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-11,17-diolate

> <PUBCHEM_IUPAC_NAME>
disodium;(9R,10S,11S,13S,16R,17R)-9-fluoro-10,13,16-trimethyl-3-oxo-17-(2-phosphonooxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-11,17-diolate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
disodium;(9R,10S,11S,13S,16R,17R)-9-fluoranyl-10,13,16-trimethyl-3-oxidanylidene-17-(2-phosphonooxyethanoyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-11,17-diolate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
disodium;(9R,10S,11S,13S,16R,17R)-9-fluoro-3-keto-10,13,16-trimethyl-17-(2-phosphonooxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-11,17-diolate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H28FO8P.2Na/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30;;/h6-7,9,12,15-17H,4-5,8,10-11H2,1-3H3,(H2,28,29,30);;/q-2;2*+1/t12-,15?,16?,17+,19+,20+,21+,22+;;/m1../s1

> <PUBCHEM_IUPAC_INCHIKEY>
NXHFXKSWCXEILL-YDABOWNXSA-N

> <PUBCHEM_EXACT_MASS>
516.130121

> <PUBCHEM_MOLECULAR_FORMULA>
C22H28FNa2O8P

> <PUBCHEM_MOLECULAR_WEIGHT>
516.404624

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COP(=O)(O)O)[O-])C)[O-])F)C.[Na+].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CC2C3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COP(=O)(O)O)[O-])C)[O-])F)C.[Na+].[Na+]

> <PUBCHEM_CACTVS_TPSA>
147

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
516.130121

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  24  5
14  18  3
15  23  3
20  28  6
22  29  5
16  4  6
17  5  6
21  6  5

$$$$