Mrv1718010291814022D          

 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  1  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  1  1  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>
DB00860

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O5/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/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1

> <INCHI_KEY>
OIGNJSKKLXVSLS-VWUMJDOOSA-N

> <FORMULA>
C21H28O5

> <MOLECULAR_WEIGHT>
360.444

> <EXACT_MASS>
360.193674006

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
38.69412755547532

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
1.2729899243333325

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.869401104916601

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.586106883421238

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8513437450546606

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
98.49329999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prednisolone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00860

> <SECONDARY_ACCESSION_NUMBERS>
APRD00197

> <DRUG_GROUPS>
approved; vet_approved

> <GENERIC_NAME>
Prednisolone

> <SYNONYMS>
(11β)-11,17,21-trihydroxypregna-1,4-diene-3,20-dione; 1,4-pregnadiene-11β,17α,21-triol-3,20-dione; 1,4-pregnadiene-3,20-dione-11β,17α,21-triol; 3,20-dioxo-11β,17α,21-trihydroxy-1,4-pregnadiene; delta-dehydrocortisol; delta-dehydrohydrocortisone; delta-hydrocortisone; delta(1)-Dehydrocortisol; delta(1)-Dehydrohydrocortisone; delta(1)-Hydrocortisone; Hydroretrocortine; Metacortandralone; PRDL; Prednisolona; Prednisolone; Prednisolonum

> <PRODUCTS>
Cambison; Millipred; Novo-prednisolone 5mg; PrednisoLONE; Prednisolone

> <INTERNATIONAL_BRANDS>
Ak-Pred; Decortin H; Delta-Cortef; Deltacortril; Hydeltra; Hydeltra-TBA; Hydeltrasol; Inflamase; Key-Pred; Klismacort; Meticortelone; Panafcortelone; Predonine; Prelone; Solone; Sterolone; Ultracortenol

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