Mrv1718009051814192D          

 29 32  0  0  0  0            999 V2000
    0.3221   -1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924   -1.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068   -1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8213   -1.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5358   -0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8213   -0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068   -0.7462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3221    0.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8212   -0.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924   -0.3337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3924   -1.1587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366   -0.3337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0366   -1.1587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3221   -0.7462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3221    0.0787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366    0.4912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8212    0.7462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5358   -1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2502   -1.9837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924    0.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1069    0.9037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8212    1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1068    1.9837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5358    1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2503    1.5712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5358    1.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068    0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366    1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4 19  1  0  0  0  0
 19  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
 11 21  1  0  0  0  0
 21  8  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 13  1  0  0  0  0
 18  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  6  0  0  0
 13 14  1  6  0  0  0
 15 16  1  1  0  0  0
 18 27  1  6  0  0  0
 18 23  1  0  0  0  0
 23 25  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  2  0  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
  7 28  1  1  0  0  0
 17 29  1  1  0  0  0
M  END
> <DATABASE_ID>
DB14681

> <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)CC[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/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1

> <INCHI_KEY>
MFYSYFVPBJMHGN-ZPOLXVRWSA-N

> <FORMULA>
C21H28O5

> <MOLECULAR_WEIGHT>
360.444

> <EXACT_MASS>
360.193674006

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
38.95004409634094

> <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,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-7,10-dione

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
1.6606806883333327

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.910203018090087

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.577628269290951

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3299891188847104

> <JCHEM_POLAR_SURFACE_AREA>
91.67

> <JCHEM_REFRACTIVITY>
96.47479999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cortisone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14681

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cortisone

> <SYNONYMS>
11-dehydro-17-hydroxycorticosterone; 17alpha,21-Dihydroxy-4-pregnene-3,11,20-trione; 17α,21-dihydroxy-4-pregnene-3,11,20-trione; 4-pregnene-17α,21-diol-3,11,20-trione; Cortisona; Cortisone; Cortisonum; Kendall's compound E; Kortison; pregn-4-en-17α,21-diol-3,11,20-trione; Reichstein's substance Fa; Wintersteiner's compound F

$$$$