Mrv1718009011811192D          

 37 39  0  0  0  0            999 V2000
   -4.3698   -0.6680    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -1.6815   -2.7297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1154   -0.3824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6314   -3.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7974   -2.3885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523    3.2134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5119   -1.1510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3698   -1.9760    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6553   -3.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8610   -1.3085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3459   -1.9760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3459   -0.6411    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1899    0.1987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0103    0.1125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1456    0.9524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0405   -1.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2950   -0.4686    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1305   -1.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1305   -0.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6314   -2.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3392    1.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4953    0.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4485   -2.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1597    1.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9661    1.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6305    0.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0037    2.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0829   -1.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3016    1.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8167    2.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5119   -1.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264   -2.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9408   -1.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6553   -2.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0048    0.0079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8045    0.3033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0150    0.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  2  1  6  0  0  0
 17  3  1  1  0  0  0
  4 20  2  0  0  0  0
  5 28  1  0  0  0  0
  5 31  1  0  0  0  0
  6 30  2  0  0  0  0
  7 31  2  0  0  0  0
  8 34  1  0  0  0  0
  9 34  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 23  1  1  0  0  0
 11 18  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 22  1  0  0  0  0
 15 21  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  1  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 20 28  1  0  0  0  0
 21 24  1  0  0  0  0
 21 27  2  0  0  0  0
 22 24  1  0  0  0  0
 25 29  2  0  0  0  0
 27 30  1  0  0  0  0
 29 30  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
 14 35  1  1  0  0  0
 13 36  1  6  0  0  0
 12 37  1  6  0  0  0
M  CHG  2   1   1   8  -1
M  END
> <DATABASE_ID>
DBSALT001634

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[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)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C25H32O8.Na/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;/h7,9,11,16-18,22,27,32H,3-6,8,10,12-13H2,1-2H3,(H,29,30);/q;+1/p-1/t16-,17-,18-,22+,23-,24-,25-;/m0./s1

> <INCHI_KEY>
FKKAEMQFOIDZNY-CODXZCKSSA-M

> <FORMULA>
C25H31NaO8

> <MOLECULAR_WEIGHT>
482.505

> <EXACT_MASS>
482.19166224

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
47.246482907623985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 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,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethoxy}-4-oxobutanoate

> <ALOGPS_LOGP>
2.28

> <JCHEM_LOGP>
1.5389780816666672

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.612663095022572

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6580515987926336

> <JCHEM_PKA_STRONGEST_BASIC>
-2.851343747058946

> <JCHEM_POLAR_SURFACE_AREA>
141.03

> <JCHEM_REFRACTIVITY>
129.37519999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium prednisolone 21-succinate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001634

> <NAME>
Prednisolone sodium succinate

> <DRUG_DRUGBANK_ID>
DB14633

> <DRUG_NAME>
Prednisolone hemisuccinate

> <CAS_NUMBER>
1715-33-9

> <UNII>
8223RR9DWF

$$$$