Mrv1718007121817272D          

 36 39  0  0  0  0            999 V2000
   -1.4640   -1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1786   -2.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8930   -1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6075   -2.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3219   -1.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6075   -0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640    0.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5200   -0.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0350   -1.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1786   -0.7462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1786   -1.5712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495   -0.7462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7495   -1.5712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640   -1.1588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4640   -0.3338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495    0.0787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0350    0.3337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3219   -1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0365   -2.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1786    0.0787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8931    0.4912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0350    1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6793    1.5712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495    1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4641    1.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495    0.7461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495    0.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8930   -1.1588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8930   -0.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786    1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8931    1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075    1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3220    1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0365    1.5712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3220    0.3337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786    2.3962    0.0000 O   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 28  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 28  1  0  0  0  0
 28 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 26  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
 24 25  1  0  0  0  0
 16 27  1  1  0  0  0
 28 29  1  1  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 30 36  2  0  0  0  0
M  END
> <DATABASE_ID>
DB14545

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H34O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1

> <INCHI_KEY>
VWQWXZAWFPZJDA-CGVGKPPMSA-N

> <FORMULA>
C25H34O8

> <MOLECULAR_WEIGHT>
462.539

> <EXACT_MASS>
462.225368055

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
48.68468640571214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{2-[(1R,3aS,3bS,9aR,9bS,10S,11aS)-1,10-dihydroxy-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]-2-oxoethoxy}-4-oxobutanoic acid

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
1.541154592

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.612718465300947

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.65805159931319

> <JCHEM_PKA_STRONGEST_BASIC>
-2.846864233899475

> <JCHEM_POLAR_SURFACE_AREA>
138.2

> <JCHEM_REFRACTIVITY>
117.44479999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
solu-cortef

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14545

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Hydrocortisone succinate

> <SYNONYMS>
Cortisol 21-(hydrogen succinate); Cortisol succinate; Hydrocortisone hemisuccinate anhydrous; Hydrocortisone hydrogen succinate; Hydrocortisone succinate; Hydroxycortisone succinate

> <PRODUCTS>
A-hydrocort; A-hydrocort Inj 1000mg/8ml; A-hydrocort Inj 100mg/2ml; A-hydrocort Inj 250mg/2ml; A-hydrocort Inj 500mg/4ml; Hydrocortisone Sodium Succinate Injection; Hydrocortisone Sodium Succinate for Injection; Hydrocortisone Sodium Succinate for Injection USP; Solu-Cortef; Solu-cortef

> <SALTS>
Hydrocortisone sodium succinate; Hydrocortisone succinate monohydrate

$$$$