Mrv1718009011811172D          

 36 39  0  0  0  0            999 V2000
   -2.8011   -2.7297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041   -0.3824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7510   -3.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3221   -2.3885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0327    3.2134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3923   -1.1510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2502   -1.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -3.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9806   -1.3085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4655   -1.9760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4655   -0.6411    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3095    0.1987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1299    0.1125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9739    0.9524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1601   -1.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8245   -0.4686    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2501   -1.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2501   -0.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7510   -2.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4588    1.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6149    0.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5681   -2.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2793    1.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1534    1.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4890    0.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1233    2.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0366   -1.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1820    1.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3028    2.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3923   -1.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1068   -2.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8212   -1.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -2.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1244    0.0079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3150    0.3033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1346    0.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
 16  2  1  1  0  0  0
  3 19  2  0  0  0  0
  4 27  1  0  0  0  0
  4 30  1  0  0  0  0
  5 29  2  0  0  0  0
  6 30  2  0  0  0  0
  7 33  1  0  0  0  0
  8 33  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 22  1  1  0  0  0
 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 21  1  0  0  0  0
 14 20  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  1  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 19 27  1  0  0  0  0
 20 23  1  0  0  0  0
 20 26  2  0  0  0  0
 21 23  1  0  0  0  0
 24 28  2  0  0  0  0
 26 29  1  0  0  0  0
 28 29  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
 13 34  1  1  0  0  0
 12 35  1  6  0  0  0
 11 36  1  6  0  0  0
M  END
> <DATABASE_ID>
DB14633

> <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)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C25H32O8/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)/t16-,17-,18-,22+,23-,24-,25-/m0/s1

> <INCHI_KEY>
APGDTXUMTIZLCJ-CGVGKPPMSA-N

> <FORMULA>
C25H32O8

> <MOLECULAR_WEIGHT>
460.523

> <EXACT_MASS>
460.20971799

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
47.51879827696503

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

> <ALOGPS_LOGP>
2.05

> <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>
138.20000000000002

> <JCHEM_REFRACTIVITY>
118.53809999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
solu-delta-cortef

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14633

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Prednisolone hemisuccinate

> <SYNONYMS>
(+)-prednisolone hemisuccinate; Prednisolonbisuccinat; Prednisolone 21-hemisuccinate; Prednisolone 21-succinate; Prednisolone bisuccinate; Prednisolone hemisuccinate; Prednisolone hydrogen succinate; Prednisolone succinate

> <SALTS>
Prednisolone sodium succinate

$$$$