Mrv1909 06162015002D          

 34 37  0  0  0  0            999 V2000
   -1.7617   -1.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4760   -1.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617   -3.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0472   -2.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328   -3.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817   -2.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817   -0.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8808   -1.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4760   -2.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1906   -3.0149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8808   -0.2849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5953    0.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -0.9523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1906   -0.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0472   -1.7773    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0472   -0.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0961   -0.5398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0961    0.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0961   -1.3648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0961   -2.1898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328   -1.3648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3328   -2.1898    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328   -0.5398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0472   -0.1273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8808    0.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5953    0.9525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817   -1.7773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3817   -0.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1664    0.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1664    1.7775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2624    1.7775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2384    1.3931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4519    2.1900    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4519    3.0150    0.0000 O   0  0  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
 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
  7 23  1  0  0  0  0
  7 17  1  0  0  0  0
 19  8  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
 11 17  1  0  0  0  0
 11 13  1  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
 21 15  1  0  0  0  0
 15 16  1  1  0  0  0
 17 19  1  0  0  0  0
 17 18  1  1  0  0  0
 27 19  1  0  0  0  0
 19 20  1  6  0  0  0
 21 27  1  0  0  0  0
 23 21  1  0  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 30  1  0  0  0  0
 30 33  1  0  0  0  0
 33 31  1  0  0  0  0
 33 32  1  0  0  0  0
 33 34  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001216

> <DATABASE_NAME>
drugbank

> <SMILES>
[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/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)/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1

> <INCHI_KEY>
VQODGRNSFPNSQE-CXSFZGCWSA-N

> <FORMULA>
C22H30FO8P

> <MOLECULAR_WEIGHT>
472.441

> <EXACT_MASS>
472.166232653

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.06193358025023279

> <JCHEM_AVERAGE_POLARIZABILITY>
45.67401539333401

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{2-[(1R,2R,3aS,3bS,9aS,9bR,10S,11aS)-9b-fluoro-1,10-dihydroxy-2,9a,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethoxy}phosphonic acid

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
1.5580036483333337

> <ALOGPS_LOGS>
-2.21

> <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>
141.36

> <JCHEM_REFRACTIVITY>
113.36579999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.90e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dexamethasone phosphate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001216

> <NAME>
Dexamethasone phosphate

> <DRUG_DRUGBANK_ID>
DB01234

> <DRUG_NAME>
Dexamethasone

> <CAS_NUMBER>
312-93-6

> <UNII>
2BP70L44PR

$$$$