Mrv1718007121817302D          

 37 39  0  0  0  0            999 V2000
   -0.7560    0.1260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0290    0.3828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8641   -1.1679    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4441   -1.1290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7317   -0.6881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1516   -0.7220    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8398   -1.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4829    0.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1662    0.1065    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0241    1.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5618   -2.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5330   -0.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0678   -0.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4441   -1.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5813   -0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3033    1.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1274   -2.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1614    1.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2888   -2.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268    1.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0157    1.6476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6978    1.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4488    1.2114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3033    0.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1516    2.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0157   -2.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7413    0.8043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7413    0.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3082   -1.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9076    0.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5861    1.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8737    1.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8786   -0.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4683   -0.2713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1371   -1.5071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7124   -1.4296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7175   -0.8320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  6  9  1  0  0  0  0
  7  3  1  0  0  0  0
  8  1  1  0  0  0  0
  9  8  1  0  0  0  0
 10  2  1  0  0  0  0
 11  7  2  0  0  0  0
 12  2  1  0  0  0  0
 13  5  1  0  0  0  0
 14  4  1  0  0  0  0
 15  3  1  0  0  0  0
 16 31  1  0  0  0  0
 17 14  1  0  0  0  0
 18 23  1  0  0  0  0
 19 29  1  0  0  0  0
 20 10  1  0  0  0  0
 21 16  1  0  0  0  0
 22 10  2  0  0  0  0
 23 20  1  0  0  0  0
 24 16  2  0  0  0  0
 25 18  2  0  0  0  0
 26 19  2  0  0  0  0
  2 27  1  6  0  0  0
  1 28  1  1  0  0  0
 29 15  1  0  0  0  0
  9 30  1  1  0  0  0
 31 32  1  0  0  0  0
 32 18  1  0  0  0  0
  3 33  1  1  0  0  0
  4 34  1  1  0  0  0
  6 35  1  6  0  0  0
  5 36  1  6  0  0  0
 12 13  1  0  0  0  0
  6  4  1  0  0  0  0
  7 17  1  0  0  0  0
 19 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002780

> <DATABASE_NAME>
drugbank

> <SMILES>
O.[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.H2O/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);1H2/t16-,17-,18-,22+,23-,24-,25-;/m0./s1

> <INCHI_KEY>
AFLWPAGYTPJSEY-CODXZCKSSA-N

> <FORMULA>
C25H36O9

> <MOLECULAR_WEIGHT>
480.554

> <EXACT_MASS>
480.235932739

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
49.14467374601583

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <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 hydrate

> <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>
138.20000000000002

> <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 hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002780

> <NAME>
Hydrocortisone succinate monohydrate

> <DRUG_DRUGBANK_ID>
DB14545

> <DRUG_NAME>
Hydrocortisone succinate

> <CAS_NUMBER>
83784-20-7

> <UNII>
LIU00Z1Z84

$$$$