70633852
  -OEChem-04252405522D

 59 61  0     1  0  0  0  0  0999 V2000
   11.3697   -2.0876    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.0160   -2.6257    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   11.9077   -0.4413    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.9438   -0.8685    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4739    2.1556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3661    0.1453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7018   -1.3433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0375   -2.8319    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1140   -1.4198    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.6254   -2.7555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6831   -1.8162    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4739   -0.8444    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6718   -1.9192    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3399   -0.3444    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0770   -1.0114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0882   -2.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6079   -0.3444    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6079    0.6556    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3399    0.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4739    1.1556    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2060    0.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7140   -0.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7140    1.1903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0555   -0.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8079   -0.3652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8079    0.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5838    1.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7390    2.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7233   -1.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    1.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8079    2.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    2.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0938   -2.0087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9728   -1.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4080   -2.3441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4665   -1.4938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5744   -3.0716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5193   -3.1701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6127   -0.9643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1448    0.3456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9505    0.5480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5520    1.2382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0108    1.4656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5160   -0.3813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7429    0.4656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8960    0.6926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3203   -1.3580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1185   -1.3488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.0562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8896    1.1443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1231    1.9894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2780    2.2229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2819    2.5746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0108    2.4656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1970   -1.8772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9546   -2.1248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    0.8996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8150    3.4519    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
 26  4  1  6  0  0  0
  5 21  1  0  0  0  0
  5 55  1  0  0  0  0
  6 25  2  0  0  0  0
  7 30  1  0  0  0  0
  8 33  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 36  1  1  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 22  1  1  0  0  0
 16 25  1  1  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 18 40  1  0  0  0  0
 19 21  1  0  0  0  0
 19 24  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 26  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  1  0  0  0
 24 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 26 50  1  0  0  0  0
 27 31  2  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 29 32  2  0  0  0  0
 29 54  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
 31 33  1  0  0  0  0
 31 58  1  0  0  0  0
 32 33  1  0  0  0  0
 32 59  1  0  0  0  0
M  CHG  4   2   1   3   1   9  -1  10  -1
M  END
> <PUBCHEM_COMPOUND_CID>
70633852

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
944

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OTIAAAAAAAAAAAAAGAAAAYAAAAAwYMEAAAAAAGDAAAAAGwAACCAADxSggAICAAAAAxCIQqBSAIIAAAAgAAAICAFAAEgAEBIAAQAAQAAEgAAIAYOIzPDPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
disodium;[2-[(3S,5R,6S,7S,9S,11R,17S)-17-fluoro-9-hydroxy-7,11-dimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-12,15-dienyl]-2-oxo-ethyl] phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
disodium;[2-[(3S,5R,6S,7S,9S,11R,17S)-17-fluoro-9-hydroxy-7,11-dimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-12,15-dienyl]-2-oxoethyl] phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
disodium;[2-[(3<I>S</I>,5<I>R</I>,6<I>S</I>,7<I>S</I>,9<I>S</I>,11<I>R</I>,17<I>S</I>)-17-fluoro-9-hydroxy-7,11-dimethyl-14-oxo-6-pentacyclo[8.8.0.0<SUP>2,7</SUP>.0<SUP>3,5</SUP>.0<SUP>11,16</SUP>]octadeca-12,15-dienyl]-2-oxoethyl] phosphate

> <PUBCHEM_IUPAC_NAME>
disodium;[2-[(3S,5R,6S,7S,9S,11R,17S)-17-fluoro-9-hydroxy-7,11-dimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-12,15-dienyl]-2-oxoethyl] phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
disodium;[2-[(3S,5R,6S,7S,9S,11R,17S)-17-fluoranyl-7,11-dimethyl-9-oxidanyl-14-oxidanylidene-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-12,15-dienyl]-2-oxidanylidene-ethyl] phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
disodium;[2-[(3S,5R,6S,7S,9S,11R,17S)-17-fluoro-9-hydroxy-14-keto-7,11-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-12,15-dienyl]-2-keto-ethyl] phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H28FO7P.2Na/c1-21-4-3-10(24)5-14(21)15(23)7-13-18-11-6-12(11)19(17(26)9-30-31(27,28)29)22(18,2)8-16(25)20(13)21;;/h3-5,11-13,15-16,18-20,25H,6-9H2,1-2H3,(H2,27,28,29);;/q;2*+1/p-2/t11-,12+,13?,15-,16-,18?,19+,20?,21-,22-;;/m0../s1

> <PUBCHEM_IUPAC_INCHIKEY>
IEVOTBICNPICCJ-NMJLOLPHSA-L

> <PUBCHEM_EXACT_MASS>
498.11955689

> <PUBCHEM_MOLECULAR_FORMULA>
C22H26FNa2O7P

> <PUBCHEM_MOLECULAR_WEIGHT>
498.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CC(C3C(C1C4CC4C2C(=O)COP(=O)([O-])[O-])CC(C5=CC(=O)C=CC35C)F)O.[Na+].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12C[C@@H](C3C(C1[C@H]4C[C@H]4[C@@H]2C(=O)COP(=O)([O-])[O-])C[C@@H](C5=CC(=O)C=C[C@]35C)F)O.[Na+].[Na+]

> <PUBCHEM_CACTVS_TPSA>
127

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
498.11955689

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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  12  3
14  36  5
15  22  5
16  25  5
18  23  3
19  21  3
24  28  5
26  4  6

$$$$