C0R
  Mrv0541 02231217492D          

 30 33  0  0  0  0            999 V2000
    1.9763   -0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7884   -0.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0687    0.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248    0.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1930    1.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3808    1.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1005    0.6485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6324    0.0178    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4445    0.1630    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3521   -0.7581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4601   -0.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9919   -0.2726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7116    0.5033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3629    1.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0457    0.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8164   -0.2458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3517   -1.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1642   -0.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228   -0.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1400   -0.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8808    0.5987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839   -1.3888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0119   -1.6613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6464   -1.4356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2759    1.0949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1388   -0.2729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9274   -0.8581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5717    1.0702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5684   -0.7744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 26  1  1  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  6  0  0  0
 10 19  1  1  0  0  0
 11 12  1  0  0  0  0
 11 23  1  1  0  0  0
 11 28  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  1  0  0  0
 14 15  1  0  0  0  0
 14 29  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  1  1  0  0  0
 17 30  1  6  0  0  0
 20 21  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04652

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])[C@@]([H])(O)C[C@]12C)C(=O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1

> <INCHI_KEY>
OMFXVFTZEKFJBZ-HJTSIMOOSA-N

> <FORMULA>
C21H30O4

> <MOLECULAR_WEIGHT>
346.4605

> <EXACT_MASS>
346.214409448

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-8.144476038586246e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
38.834714064835836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aS,3bS,9aR,9bS,10S,11aS)-10-hydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
2.0225915576666673

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.493017666373014

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.864830668890628

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2594843629894031

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
95.99999999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04652

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Corticosterone

> <SYNONYMS>
(11β)-11,21-dihydroxypregn-4-ene-3,20-dione; 11beta,21-Dihydroxy-4-pregnene-3,20-dione; 11β,21-dihydroxyprogesterone; 17-deoxycortisol; Kendall's compound B; Reichstein's substance H

$$$$