Mrv1718007121817222D          

 35 38  0  0  0  0            999 V2000
   -1.1067   -1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8213   -2.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5357   -1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2502   -2.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9647   -1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2502   -0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1067    0.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8772   -0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3923   -1.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8213   -0.7462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8213   -1.5712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3923   -0.7462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3923   -1.5712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1067   -1.1587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1067   -0.3337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3923    0.0787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3923    0.3337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9647   -1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6792   -2.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8213    0.0787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5358    0.4912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3923    1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3221    1.5712    0.0000 O   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
    1.1068    0.7462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3923    0.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5357   -1.1587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5357   -0.3337    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
    1.8213   -0.4912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357    0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2502    0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9647    0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1068    2.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6792    0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  0  0  0  0
 14 10  1  0  0  0  0
 14 12  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 27  1  0  0  0  0
  4 18  1  0  0  0  0
 18  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6 27  1  0  0  0  0
 27 10  1  0  0  0  0
 10 20  1  0  0  0  0
 20  7  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 12  1  0  0  0  0
 17  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  6  0  0  0
 12 13  1  6  0  0  0
 14 15  1  1  0  0  0
 17 25  1  6  0  0  0
 17 22  1  0  0  0  0
 22 24  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  1  0  0  0
 22 23  2  0  0  0  0
 16 26  1  1  0  0  0
 27 28  1  1  0  0  0
 25 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 24 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14544

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@](OC(=O)CCCC)(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/C26H38O6/c1-4-5-6-22(31)32-26(21(30)15-27)12-10-19-18-8-7-16-13-17(28)9-11-24(16,2)23(18)20(29)14-25(19,26)3/h13,18-20,23,27,29H,4-12,14-15H2,1-3H3/t18-,19-,20-,23+,24-,25-,26-/m0/s1

> <INCHI_KEY>
FZCHYNWYXKICIO-FZNHGJLXSA-N

> <FORMULA>
C26H38O6

> <MOLECULAR_WEIGHT>
446.5763

> <EXACT_MASS>
446.266838948

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
50.077216478421136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.62

> <JCHEM_LOGP>
3.305965022000001

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.92273195506193

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.751424125033385

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8468829790940493

> <JCHEM_POLAR_SURFACE_AREA>
100.89999999999999

> <JCHEM_REFRACTIVITY>
120.38039999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydrocortisone 17-valerate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14544

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT000782

> <DRUG_GROUPS>
approved; vet_approved

> <GENERIC_NAME>
Hydrocortisone valerate

> <SYNONYMS>
Cortisol 17-valerate; Hydrocortisone 17-valerate; Hydrocortisone valerate

> <PRODUCTS>
Hydrocortisone Valerate; Hydrocortisone Valerate Cream; Hydrocortisone valerate; Hydroval Cream 0.2%; Hydroval Ointment 0.2%; Westcort; Westcort Crm 0.2%; Westcort Ont 0.2%

$$$$