Mrv1909 12242016372D          

 36 37  0  0  0  0            999 V2000
   -1.7616   -1.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4761   -1.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7616   -3.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0472   -2.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3327   -3.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3816   -2.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3816   -0.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8807   -1.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4761   -2.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1906   -3.0150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8807   -0.2850    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5952    0.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3656   -0.9524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1906   -0.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0472   -1.7774    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0472   -0.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0961   -0.5399    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0961    0.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0961   -1.3649    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0961   -2.1899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3327   -1.3649    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3327   -2.1899    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3327   -0.5399    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0472   -0.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8807    0.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5952    0.9525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3816   -1.7774    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3816   -0.9524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1663    0.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5910    0.7723    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.1663    1.7774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2625    1.7774    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.2383    1.3931    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4518    2.1900    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4518    3.0149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2130    2.2974    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 15  1  0  0  0  0
  2  9  1  0  0  0  0
  9  3  1  0  0  0  0
  3  4  2  0  0  0  0
 21 15  1  0  0  0  0
 15  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6 27  1  0  0  0  0
 27 19  1  0  0  0  0
 21 27  1  0  0  0  0
 23 21  1  0  0  0  0
  7 23  1  0  0  0  0
  7 17  1  0  0  0  0
 11 17  1  0  0  0  0
 17 19  1  0  0  0  0
 19  8  1  0  0  0  0
 11 13  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
 11 25  1  1  0  0  0
 11 12  1  6  0  0  0
 13 14  1  6  0  0  0
 15 16  1  1  0  0  0
 17 18  1  1  0  0  0
 19 20  1  6  0  0  0
 21 22  1  6  0  0  0
 23 24  1  1  0  0  0
 25 29  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  1  0  0  0
 29 31  1  0  0  0  0
 31 34  1  0  0  0  0
 34 32  1  0  0  0  0
 34 33  1  0  0  0  0
 34 35  2  0  0  0  0
M  CHG  4  30   1  32  -1  33  -1  36   1
M  END
> <DATABASE_ID>
DBSALT000843

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[Na+].[H][C@@]12C[C@@H](C)[C@](O)(C(=O)COP([O-])([O-])=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C22H30FO8P.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;;/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30);;/q;2*+1/p-2/t12-,15+,16+,17+,19+,20+,21+,22+;;/m1../s1

> <INCHI_KEY>
PLCQGRYPOISRTQ-FCJDYXGNSA-L

> <FORMULA>
C22H28FNa2O8P

> <MOLECULAR_WEIGHT>
516.41

> <EXACT_MASS>
516.13012158

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.06193358025023279

> <JCHEM_AVERAGE_POLARIZABILITY>
45.01822982542437

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium (1R,2R,3aS,3bS,9aS,9bR,10S,11aS)-9b-fluoro-1,10-dihydroxy-2,9a,11a-trimethyl-1-[2-(phosphonatooxy)acetyl]-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

> <JCHEM_LOGP>
1.5580036483333337

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.205802586244767

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1756860435390712

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3933772474350232

> <JCHEM_POLAR_SURFACE_AREA>
147.01999999999998

> <JCHEM_REFRACTIVITY>
111.12239999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000843

> <NAME>
Dexamethasone sodium phosphate

> <DRUG_DRUGBANK_ID>
DB01234

> <DRUG_NAME>
Dexamethasone

> <CAS_NUMBER>
2392-39-4

> <UNII>
AI9376Y64P

$$$$