Mrv1909 02052123392D          

 29 32  0  0  0  0            999 V2000
    2.1785   -1.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6794   -1.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785    0.3336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6794    0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6635   -0.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495   -1.1588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0350    0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350   -2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495   -1.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640   -0.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640   -2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1783   -1.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6794   -1.1588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6794   -0.3338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350   -0.7463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0350   -1.5712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3938    0.0786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3938    0.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3938   -0.7463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3938   -1.5712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8929   -2.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1783   -1.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495   -0.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8929    0.7461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785    1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495    0.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640    1.5711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8929    1.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8929    2.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 19 13  1  0  0  0  0
 19 17  1  0  0  0  0
 19  1  1  0  0  0  0
 13 15  1  0  0  0  0
 13  2  1  0  0  0  0
 17  3  1  0  0  0  0
 17  4  1  0  0  0  0
  5  1  1  0  0  0  0
 15  6  1  0  0  0  0
 15  7  1  0  0  0  0
  2  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 22  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  1  0  0  0
 15 16  1  6  0  0  0
 17 18  1  1  0  0  0
 19 20  1  6  0  0  0
 22 21  2  0  0  0  0
  6 23  1  1  0  0  0
  3 24  1  6  0  0  0
  3 25  1  0  0  0  0
  7 26  2  0  0  0  0
 27 25  2  0  0  0  0
 28 25  1  0  0  0  0
 29 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00635

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1

> <INCHI_KEY>
XOFYZVNMUHMLCC-ZPOLXVRWSA-N

> <FORMULA>
C21H26O5

> <MOLECULAR_WEIGHT>
358.4281

> <EXACT_MASS>
358.178023942

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.775695195675431e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
38.19552996394001

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bS,9aR,9bS,11aS)-1-hydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-7,10-dione

> <JCHEM_LOGP>
1.6585041779999985

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.910198436602006

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.577627603762018

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3299891188883604

> <JCHEM_POLAR_SURFACE_AREA>
91.67

> <JCHEM_REFRACTIVITY>
97.56809999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00635

> <SECONDARY_ACCESSION_NUMBERS>
APRD00340

> <DRUG_GROUPS>
approved; vet_approved

> <GENERIC_NAME>
Prednisone

> <SYNONYMS>
1,2-Dehydrocortisone; 1,4-Pregnadiene-17α,21-diol-3,11,20-trione; 17,21-Dihydroxypregna-1,4-diene-3,11,20-trione; Dehydrocortisone; Prednisona; Prednisone; Prednisonum

> <PRODUCTS>
Alti-prednisone Tab 5mg; Apo Prednisone Tab 1mg USP; Apo Prednisone Tab 50mg; Apo Prednisone Tab 5mg; Contrast Allergy PreMed Pack; Deltasone; Deltasone 50mg; Deltasone 5mg; Jaa Prednisone Tab 1mg USP; Jaa Prednisone Tab 50mg USP; Jaa Prednisone Tab 5mg USP; Metreton Tab; Nu-prednisone; Perrigo Prednisone; PredniSONE; PredniSONE Intensol; PredniSONE Tablets, USP, 10 mg; PredniSONE Tablets, USP, 20 mg; PredniSONE Tablets, USP, 5 mg; Prednisone; Prednisone 50 Tab 50mg; Prednisone Tab 5mg; Rayos; Teva-prednisone; Winpred; Winpred Tab 5mg

> <INTERNATIONAL_BRANDS>
Delta-Cortef; Meticorten; Orasone

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