Mrv1718007121817202D          

 38 41  0  0  0  0            999 V2000
   -0.0336   -0.8365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7447   -1.2548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0336   -0.0417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3466   -0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4558   -0.8365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7447   -2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6774    0.3765    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7447    0.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0336    0.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3466   -0.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1669   -1.2548    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4558   -0.0417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4558   -2.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6774    1.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1669   -2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8780   -0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1669   -0.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1669    0.3765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0336    1.6313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8780   -2.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5891   -1.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5891   -2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3002   -2.4678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0336   -1.6731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7447   -0.4182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4558   -1.6731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4036    1.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1137    1.2144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8286    1.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5345    1.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2516    1.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7972    2.4678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4091    0.7820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1054    0.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8380    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731    0.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3002    0.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0909   -0.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  1  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 12 18  1  1  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 13 15  1  0  0  0  0
 21 22  1  0  0  0  0
  1 24  1  6  0  0  0
  2 25  1  1  0  0  0
  5 26  1  6  0  0  0
 14 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  2  0  0  0  0
  7 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 34 38  2  0  0  0  0
M  END
> <DATABASE_ID>
DB14543

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@](OC(=O)CCC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H40O7/c1-5-7-24(33)35-28(22(31)16-34-23(32)6-2)13-11-20-19-9-8-17-14-18(29)10-12-26(17,3)25(19)21(30)15-27(20,28)4/h14,19-21,25,30H,5-13,15-16H2,1-4H3/t19-,20-,21-,25+,26-,27-,28-/m0/s1

> <INCHI_KEY>
FOGXJPFPZOHSQS-AYVLZSQQSA-N

> <FORMULA>
C28H40O7

> <MOLECULAR_WEIGHT>
488.613

> <EXACT_MASS>
488.277403634

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
53.93324001106072

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
4.003057614333335

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.677902705951638

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.812786447644807

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8468829811083527

> <JCHEM_POLAR_SURFACE_AREA>
106.97

> <JCHEM_REFRACTIVITY>
129.5578

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pandel

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14543

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT000783

> <DRUG_GROUPS>
approved; vet_approved

> <GENERIC_NAME>
Hydrocortisone probutate

> <SYNONYMS>
Hydrocortisone buteprate; Hydrocortisone butyrate propionate; Hydrocortisone probutate

> <PRODUCTS>
Pandel

$$$$