Mrv1718007121816532D          

 36 39  0  0  0  0            999 V2000
    0.3196   -1.4640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3914   -1.8823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3196   -0.6692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7000   -1.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1024   -1.4640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3914   -2.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307   -0.2509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3914   -0.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3196    0.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000   -0.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8135   -1.8823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1024   -0.6692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1024   -3.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307    0.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8135   -2.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5246   -1.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8135   -1.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8135   -0.2509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7418    1.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3196    1.0038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5246   -3.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2357   -1.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2357   -2.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9468   -3.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3196   -2.3006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3914   -1.0457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1024   -2.3006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8255   -0.0418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994   -0.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4979   -1.3803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2400   -0.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9468   -0.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350    1.8404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4611    2.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1866    1.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4543    3.0953    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  1  0  0  0  0
 14 20  2  0  0  0  0
 15 21  2  0  0  0  0
 16 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  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
 22 23  1  0  0  0  0
  1 25  1  6  0  0  0
  2 26  1  1  0  0  0
  5 27  1  6  0  0  0
  7 28  1  6  0  0  0
 28 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
 19 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
M  END
> <DATABASE_ID>
DB14538

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H36O7/c1-5-22(31)33-26(21(30)14-32-15(2)27)11-9-19-18-7-6-16-12-17(28)8-10-24(16,3)23(18)20(29)13-25(19,26)4/h12,18-20,23,29H,5-11,13-14H2,1-4H3/t18-,19-,20-,23+,24-,25-,26-/m0/s1

> <INCHI_KEY>
MFBMYAOAMQLLPK-FZNHGJLXSA-N

> <FORMULA>
C26H36O7

> <MOLECULAR_WEIGHT>
460.567

> <EXACT_MASS>
460.246103499

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
49.743837536481195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bS,9aR,9bS,10S,11aS)-1-[2-(acetyloxy)acetyl]-10-hydroxy-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 propanoate

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
2.857953102333333

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.677015607884641

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.812613479526789

> <JCHEM_PKA_STRONGEST_BASIC>
-2.846882981106078

> <JCHEM_POLAR_SURFACE_AREA>
106.97

> <JCHEM_REFRACTIVITY>
120.32989999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydrocortisone aceponate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14538

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT001278

> <DRUG_GROUPS>
experimental; vet_approved

> <GENERIC_NAME>
Hydrocortisone aceponate

> <SYNONYMS>
Hydrocortisone aceponate

$$$$