Mrv1909 12061919042D          

 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  1  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>
DBMET02903

> <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/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/h9,14-15,17-18,22,25-26H,3-8,10-11H2,1-2H3/t14-,15-,17?,18+,19-,20-,21-/m0/s1

> <INCHI_KEY>
XBIDABJJGYNJTK-BNHZJTPYSA-N

> <FORMULA>
C21H30O5

> <MOLECULAR_WEIGHT>
362.466

> <EXACT_MASS>
362.209324066

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
40.02705814244374

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bS,9aR,9bS,11aS)-1-(1,2-dihydroxyethyl)-1-hydroxy-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>
1.48

> <JCHEM_LOGP>
1.0455045140000006

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.312281188497023

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.990263999872111

> <JCHEM_PKA_STRONGEST_BASIC>
-2.976535816916636

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
97.24149999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dihydrocortisol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02903

> <NAME>
Dihydrocortisol

> <UNII>
1UZ4B2P055

$$$$