Mrv1572004221606322D          

 38 40  0  0  1  0            999 V2000
   -5.5130    3.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3304    2.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9420    1.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2275    1.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8158    1.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1014    0.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9420    4.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6270    0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2275    3.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8065    0.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6564    3.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0841    2.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0420    1.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9420    2.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6564    3.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5130    1.9291    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7985    1.5166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7985    3.1666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7565    0.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5303    0.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6131    1.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5130    2.7541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2275    3.1666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0841    1.9291    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4710    1.3770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3709    4.4041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7985    3.9916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7565    0.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5303    0.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2448    1.3770    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6131    2.2020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9861    2.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276    0.9645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9593    1.7895    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -5.5130    1.1041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7985    2.3416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0841    3.5791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2275    2.3416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 14  3  1  0  0  0  0
 14 11  2  0  0  0  0
 15  7  1  0  0  0  0
 15 11  1  0  0  0  0
 16  4  1  0  0  0  0
 17  8  1  0  0  0  0
 17 16  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20  5  1  0  0  0  0
 21  6  1  0  0  0  0
 22 16  1  0  0  0  0
 22 18  1  0  0  0  0
 23  1  1  1  0  0  0
 23  9  1  0  0  0  0
 23 14  1  0  0  0  0
 23 22  1  0  0  0  0
 24  2  1  1  0  0  0
 24 12  1  0  0  0  0
 24 17  1  0  0  0  0
 25 10  1  0  0  0  0
 25 19  1  1  0  0  0
 25 24  1  0  0  0  0
 26 15  2  0  0  0  0
 18 27  1  1  0  0  0
 28 19  2  0  0  0  0
 29 20  2  0  0  0  0
 30 20  1  0  0  0  0
 31 21  2  0  0  0  0
 25 32  1  6  0  0  0
 33 13  1  0  0  0  0
 33 21  1  0  0  0  0
 16 35  1  1  0  0  0
 17 36  1  6  0  0  0
 18 37  1  6  0  0  0
 22 38  1  6  0  0  0
M  CHG  2  30  -1  34   1
M  END
> <DATABASE_ID>
DBSALT001297

> <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)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C25H34O8.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;/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30);/q;+1/p-1/t16-,17-,18-,22+,23-,24-,25-;/m0./s1

> <INCHI_KEY>
HHZQLQREDATOBM-CODXZCKSSA-M

> <FORMULA>
C25H33NaO8

> <MOLECULAR_WEIGHT>
484.521

> <EXACT_MASS>
484.2073123

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
48.29016702460786

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 4-{2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanoate

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
1.541154592

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.610239161808487

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.658051599303154

> <JCHEM_PKA_STRONGEST_BASIC>
-2.846864233899475

> <JCHEM_POLAR_SURFACE_AREA>
141.02999999999997

> <JCHEM_REFRACTIVITY>
128.28189999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium hydrocortisone 21-succinate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001297

> <NAME>
Hydrocortisone sodium succinate

> <DRUG_DRUGBANK_ID>
DB14545

> <DRUG_NAME>
Hydrocortisone succinate

> <CAS_NUMBER>
125-04-2

> <UNII>
50LQB69S1Z

$$$$