57387218
  -OEChem-06191314462D

 62 64  0     1  0  0  0  0  0999 V2000
    9.7538    2.6034    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   11.3348    1.8962    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  0  0  0  0  0  0  0  0  0  0  0
    4.7950   -0.3635    0.0000 O   0  0  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
   10.7485    2.7062    0.0000 O   0  5  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
    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  2  0  0  0  0  0  0  0  0  0
    6.5271   -2.3635    0.0000 C   0  0  1  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  2  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
    7.4830   -2.7087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -2.7828    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
    8.4476    0.8529    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
    4.7950    0.2565    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
  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
 15  3  1  6  0  0  0
 16  4  1  6  0  0  0
  4 55  1  0  0  0  0
 20  5  1  1  0  0  0
  5 57  1  0  0  0  0
  6 26  2  0  0  0  0
  7 31  1  0  0  0  0
  8 33  2  0  0  0  0
 10 62  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  0  0  0  0
 12 23  1  1  0  0  0
 13 14  1  0  0  0  0
 13 17  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 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  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 20  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 27  1  1  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 25  1  0  0  0  0
 21 28  1  1  0  0  0
 21 29  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 25  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 30  2  0  0  0  0
 26 31  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 29 32  2  0  0  0  0
 29 56  1  0  0  0  0
 30 33  1  0  0  0  0
 30 58  1  0  0  0  0
 31 59  1  0  0  0  0
 31 60  1  0  0  0  0
 32 33  1  0  0  0  0
 32 61  1  0  0  0  0
M  CHG  2   2   1   9  -1
M  END
> <PUBCHEM_COMPOUND_CID>
57387218

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
985

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PSIAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGwAACCAAD1SggAICAAAAAxCIQqBSAIIAAAAgAAAICAFAAEgAEBIAAQAAQAAFgAAIAYPIzPDPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] hydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] hydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
sodium;[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] hydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoranyl-10,13,16-trimethyl-11,17-bis(oxidanyl)-3-oxidanylidene-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] hydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-3-keto-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-keto-ethyl] hydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H30FO8P.Na/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;/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30);/q;+1/p-1/t12-,15-,16-,17-,19-,20-,21-,22-;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
MQRFYYBWKRACSJ-PWIFQOOMSA-M

> <PUBCHEM_EXACT_MASS>
494.148177

> <PUBCHEM_MOLECULAR_FORMULA>
C22H29FNaO8P

> <PUBCHEM_MOLECULAR_WEIGHT>
494.422794

> <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+]

> <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)COP(=O)(O)[O-])O)C)O)F)C.[Na+]

> <PUBCHEM_CACTVS_TPSA>
144

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
494.148177

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_NONSTANDARDBOND>
2  9  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  23  5
13  34  6
14  35  5
19  27  5
21  28  5
15  3  6
16  4  6
20  5  5

$$$$