Mrv1718012171822242D          

 30 33  0  0  0  0            999 V2000
    2.1785   -0.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6794   -1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785    0.7461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6794    0.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6635    0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495   -0.7462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0350    0.4911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0350   -1.9838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7495   -1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640   -0.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640   -1.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1783   -0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6794   -0.7462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6794    0.0786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350   -0.3338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0350   -1.1588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3938    0.4911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3938    1.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3938   -0.3338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3938   -1.1588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8929   -1.9838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1783   -1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495    0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8929    1.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785    1.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495    0.9036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640    1.9837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8929    1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8929    2.8088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350   -2.8088    0.0000 C   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
  8 30  1  6  0  0  0
M  END
> <DATABASE_ID>
DB00959

> <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])C[C@H](C)C2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1

> <INCHI_KEY>
VHRSUDSXCMQTMA-PJHHCJLFSA-N

> <FORMULA>
C22H30O5

> <MOLECULAR_WEIGHT>
374.4706

> <EXACT_MASS>
374.20932407

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
40.77449553961917

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
1.5600090206666664

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.869397174584854

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.586106478052692

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8513561321432883

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
103.04189999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylprednisolone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00959

> <SECONDARY_ACCESSION_NUMBERS>
APRD00342

> <DRUG_GROUPS>
approved; vet_approved

> <GENERIC_NAME>
Methylprednisolone

> <SYNONYMS>
(6α,11β)-11,17,21-trihydroxy-6-methylpregna-1,4-diene-3,20-dione; 1-dehydro-6α-methylhydrocortisone; 6α-methyl-11β,17α,21-triol-1,4-pregnadiene-3,20-dione; delta(1)-6alpha-Methylhydrocortisone; Methylprednisolon; Methylprednisolone; Methylprednisolonum; Metilprednisolona

> <PRODUCTS>
Depo-Medrol; Depo-medrol; Depo-medrol (with Preservative) 20 mg/ml; Depo-medrol (with Preservative) 40 mg/ml; Depo-medrol (with Preservative) 80 mg/ml; Depo-medrol 40 mg/ml; Depo-medrol 80 mg/ml; Depo-medrol With Lidocaine; Dyural 40 Kit; Dyural 80 Kit; Dyural 80-LM; Dyural L Kit; Dyural LM Kit; Hybrisil; Lido-mp40; Medrol; Medrol 16 mg; Medrol 4 mg; Medrol Acne Lotion; Medrol Topical 0.25%; Medroloan II SUIK; Medroloan SUIK; MethylPREDNISolone; Methylpred DP; MethylpredniSOLONE; Methylprednisolone; Methylprednisolone Acetate; Methylprednisolone Acetate Injectable Suspension USP; Methylprednisolone Acetate Injectable Suspension USP -(40mg/ml With Preservative); Methylprednisolone Acetate Injectable Suspension USP -(80mg/ml With Preservative); Methylprednisolone Sodium Succinate for Injection, USP; Methylprednisolone acetate; Multi-Specialty Kit; Neo-medrol; Neo-medrol Acne Lotion; P-Care D40; P-Care D40G; P-Care D40MX; P-Care D80; P-Care D80G; P-Care D80MX; Physicians EZ Use M-pred; Point Of Care L2; Point Of Care L5; Point Of Care LM DEP 2; ReadySharp Anesthetics plus MethylPrednisolone 80; ReadySharp MethylPrednisolone 80; ReadySharp-P40; ReadySharp-P80; Taro-methylprednisolone Injection; medPREDkit; medPREDkit Plus

> <INTERNATIONAL_BRANDS>
Medrate; Medrone; Meprolone; Solomet; Urbason

> <SALTS>
Methylprednisolone acetate

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