Mrv1718009011817302D          

 38 40  0  0  0  0            999 V2000
   -3.3504   -0.7477    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1993    0.4758    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3504   -1.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4127    0.7235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6366   -0.3302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9228   -0.7526    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2091   -0.3447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0643   -0.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9131    0.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6366    0.4904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9277   -1.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0643   -1.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6415   -1.9859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4224    1.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0582    0.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4273   -0.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7780   -0.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7780   -1.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8699    1.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7189    1.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2913    1.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741    2.0005    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1362    1.9568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0051    1.5635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8748    0.7623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7140    2.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4918   -1.9763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3010    1.1410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3554    0.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2091    1.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3504    0.9080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1464    1.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4327    1.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    1.9568    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -2.6512   -2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2139   -1.1702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9277    0.0776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6415   -1.1605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  9  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  1  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  3  2  0  0  0  0
 13  3  1  0  0  0  0
 14  4  1  0  0  0  0
 15 16  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  2  0  0  0  0
 18 17  1  0  0  0  0
 19 32  1  0  0  0  0
 20 24  1  0  0  0  0
 21 14  1  0  0  0  0
 22 19  1  0  0  0  0
 23 14  2  0  0  0  0
 24 21  1  0  0  0  0
 25 19  2  0  0  0  0
 26 20  2  0  0  0  0
 27 18  2  0  0  0  0
  4 28  1  6  0  0  0
  1 29  1  1  0  0  0
  2 30  1  1  0  0  0
 10 31  1  1  0  0  0
 32 33  1  0  0  0  0
 33 20  1  0  0  0  0
 13 35  1  6  0  0  0
  7 36  1  6  0  0  0
  6 37  1  1  0  0  0
  5 38  1  6  0  0  0
 11 13  1  0  0  0  0
 18 12  1  0  0  0  0
  7  2  1  0  0  0  0
  4 15  1  0  0  0  0
M  CHG  2  22  -1  34   1
M  END
> <DATABASE_ID>
DBSALT001158

> <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])C[C@H](C)C2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C26H34O8.Na/c1-14-10-16-17-7-9-26(33,20(29)13-34-22(32)5-4-21(30)31)25(17,3)12-19(28)23(16)24(2)8-6-15(27)11-18(14)24;/h6,8,11,14,16-17,19,23,28,33H,4-5,7,9-10,12-13H2,1-3H3,(H,30,31);/q;+1/p-1/t14-,16-,17-,19-,23+,24-,25-,26-;/m0./s1

> <INCHI_KEY>
FQISKWAFAHGMGT-SGJOWKDISA-M

> <FORMULA>
C26H33NaO8

> <MOLECULAR_WEIGHT>
496.532

> <EXACT_MASS>
496.2073123

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
49.39371735083304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 4-{2-[(1R,3aS,3bS,5S,9aR,9bS,10S,11aS)-1,10-dihydroxy-5,9a,11a-trimethyl-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>
2.53

> <JCHEM_LOGP>
1.8259971780000008

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.612662663446027

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6580515986231736

> <JCHEM_PKA_STRONGEST_BASIC>
-2.851356134147574

> <JCHEM_POLAR_SURFACE_AREA>
141.03

> <JCHEM_REFRACTIVITY>
133.9238

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylprednisolone sodium succinate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001158

> <NAME>
Methylprednisolone sodium succinate

> <DRUG_DRUGBANK_ID>
DB14644

> <DRUG_NAME>
Methylprednisolone hemisuccinate

> <CAS_NUMBER>
2375-03-3

> <UNII>
LEC9GKY20K

$$$$