Mrv0541 05281412422D          

 29 32  0  0  0  0            999 V2000
    4.5465    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0306    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5753   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7632   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3366    0.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7344    1.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9223    1.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2423    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1071   -0.2182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4511    0.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4829    0.0722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0147    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5659    0.9665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0596    1.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8268    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3905    0.9933    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2639    2.1563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.1220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705    2.3820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3874   -0.9941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1989   -0.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5826   -0.6028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2988    1.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557    0.8110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 13  3  1  0  0  0  0
 13 11  1  0  0  0  0
 14  7  1  0  0  0  0
 14 11  1  0  0  0  0
 15  4  1  0  0  0  0
 16  5  1  0  0  0  0
 16 15  1  0  0  0  0
 17  8  1  0  0  0  0
 17 15  1  0  0  0  0
 18  6  1  0  0  0  0
 19 12  1  0  0  0  0
 18 19  1  6  0  0  0
 20  1  1  6  0  0  0
 20  9  1  0  0  0  0
 20 13  1  0  0  0  0
 20 17  1  0  0  0  0
 21  2  1  6  0  0  0
 21 10  1  0  0  0  0
 21 16  1  0  0  0  0
 21 18  1  0  0  0  0
 22 12  1  0  0  0  0
 23 14  2  0  0  0  0
 24 19  2  0  0  0  0
 13 25  1  6  0  0  0
 15 26  1  6  0  0  0
 16 27  1  1  0  0  0
 17 28  1  1  0  0  0
 18 29  1  1  0  0  0
M  END
> <DATABASE_ID>
DB08956

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13,15-18,22H,3-12H2,1-2H3/t13-,15+,16+,17+,18-,20+,21+/m1/s1

> <INCHI_KEY>
USPYDUPOCUYHQL-VEVMSBRDSA-N

> <FORMULA>
C21H32O3

> <MOLECULAR_WEIGHT>
332.477

> <EXACT_MASS>
332.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.3645711791781045e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
38.60562526332246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aS,3bR,5aR,9aS,9bS,11aS)-1-(2-hydroxyacetyl)-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-one

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
3.3771906896666675

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.864842341459132

> <JCHEM_PKA_STRONGEST_BASIC>
-3.295317874234453

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
93.58079999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08956

> <DRUG_GROUPS>
investigational; withdrawn

> <GENERIC_NAME>
Hydroxydione

> <SYNONYMS>
21-hydroxy-5β-pregnane-3,20-dione; 5beta-dihydrodeoxycorticosterone; 5β-dihydrodeoxycorticosterone

> <INTERNATIONAL_BRANDS>
Viadril

> <SALTS>
Hydroxydione sodium

$$$$