741
  Mrv0541 02231214582D          

 29 32  0  0  1  0            999 V2000
    6.6263    1.5366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9559    0.9126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4634    2.0559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9696    1.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    0.5001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0993   -0.3249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849   -0.7374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6703   -0.3249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8799    0.7515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3849    0.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9196   -0.7431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6703    0.5001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8799   -0.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614    0.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981   -1.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    1.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -1.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -2.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -0.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259    0.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5482    1.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729   -0.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -2.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    0.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691   -0.9812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589   -1.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420    0.0051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
 13  2  1  1  0  0  0
  3 22  2  0  0  0  0
  4 26  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  1  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 27  1  6  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 28  1  1  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 29  1  6  0  0  0
 10 15  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 12 18  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  1  0  0  0
 14 15  1  0  0  0  0
 16 19  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  2  0  0  0  0
 20 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00741

> <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)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O5/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/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1

> <INCHI_KEY>
InChIKey=JYGXADMDTFJGBT-VWUMJDOOSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
39.554430242228875

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
362.20932407

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H30O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
1.2751664346666671

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MASS>
362.4599

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.86524229374907

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.58472695897974

> <JCHEM_PKA_STRONGEST_BASIC>
-2.846864231895191

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
97.39999999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydrocortisone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00741

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Hydrocortisone

> <SYNONYMS>
11beta-hydrocortisone; 11beta,17alpha,21-Trihydroxy-4-pregnene-3,20-dione; 11β-hydrocortisone; 17-Hydroxycorticosterone; Cortisol; Hidrocortisona; Hydrocortisonum; Kendall's compound F; Reichstein's substance M

> <BRANDS>
A-HYDROCORT; Acticort; Aeroseb HC; Ala-Scalp; Alacort; Algicirtis; Anusol HC; Aquanil HC; Beta-HC; CaldeCORT; Cetacort; Colocort; Cortaid; CORTEF; Cortenema; Cortifoam; Delacort; Ficortril; Genacort; Glycort; Komed HC; Lacticare HC; Locoid; Mildison; Pandel; Preparation H Hydrocortisone Cream; Procto-Pak; Proctocream; Proctozone; Sanatison; Scalpicin Capilar; Schericur; Solu-Cortef; Texacort; U-Cort; Westcort

> <SALTS>
Hydrocortisone Acetate; Hydrocortisone Probutate; Hydrocortisone Valerate

$$$$