Mrv1718009011817262D          

 37 40  0  0  0  0            999 V2000
   -2.8917   -0.7477    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7405    0.4759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8917   -1.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0460    0.7235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1779   -0.3302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4640   -0.7527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7501   -0.3448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6056   -0.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4544    0.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1779    0.4904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4689   -1.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6056   -1.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1828   -1.9860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0364    1.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5171    0.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0315   -0.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3193   -0.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3193   -1.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3290    1.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1779    1.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7501    1.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0332    2.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6774    1.9569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640    1.5635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3339    0.7623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729    2.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0332   -1.9764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7599    1.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8965    0.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7501    1.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8917    0.9080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6056    1.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8917    1.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1924   -2.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7551   -1.1702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4689    0.0776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1828   -1.1606    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 34  1  6  0  0  0
  7 35  1  6  0  0  0
  6 36  1  1  0  0  0
  5 37  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  END
> <DATABASE_ID>
DB14644

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H34O8/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)/t14-,16-,17-,19-,23+,24-,25-,26-/m0/s1

> <INCHI_KEY>
IMBXEJJVJRTNOW-XYMSELFBSA-N

> <FORMULA>
C26H34O8

> <MOLECULAR_WEIGHT>
474.55

> <EXACT_MASS>
474.225368055

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
49.87114787395243

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
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-oxobutanoic acid

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
1.8259971780000008

> <ALOGPS_LOGS>
-4.25

> <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>
138.20000000000002

> <JCHEM_REFRACTIVITY>
123.08669999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
solu-medrol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14644

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Methylprednisolone hemisuccinate

> <SYNONYMS>
Methylprednisolone hemisuccinate; Methylprednisolone hydrogen succinate; Methylprednisolone succinate

> <PRODUCTS>
A-methapred; Methylprednisolone Sodium Succinate; Methylprednisolone Sodium Succinate for Injection; Methylprednisolone sodium succinate; Solu-Medrol; Solu-medrol; Solu-medrol(r) Methylprednisolone Sodium Succinat; Solumedrol Inj 125mg Sterile Mixovial; Solumedrol Inj 40mg Sterile Mixovial

> <SALTS>
Methylprednisolone sodium succinate

$$$$