Mrv1572004101620582D          

 37 39  0  0  0  0            999 V2000
   -3.0399   -1.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5579   -0.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8890    0.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0820    1.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3105    1.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5036    1.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8694    0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549   -0.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6538   -1.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2329   -0.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8468   -1.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4259   -0.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9509   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0115    0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1439    0.1700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2059   -0.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5300    0.5131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7230    0.6846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7849   -0.2714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4173    0.4071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2971   -0.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5839   -0.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4405    0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5919   -0.4429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1710    0.0715    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0128   -0.9575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971   -0.8303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5839   -0.8303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2984    0.4071    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4405    1.2321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7260   -0.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0128    0.8196    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -4.3989   -0.6145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2751    1.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9780   -0.0999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3370    0.3416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745    0.8564    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
  8  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 15  3  1  0  0  0  0
 15 13  1  0  0  0  0
 16  9  1  0  0  0  0
 16 13  1  0  0  0  0
 17  4  1  0  0  0  0
 18  5  1  0  0  0  0
 18 17  1  0  0  0  0
 19 10  1  0  0  0  0
 19 17  1  0  0  0  0
 20  6  1  0  0  0  0
 21 14  1  0  0  0  0
 20 21  1  6  0  0  0
 22  7  1  0  0  0  0
 23  8  1  0  0  0  0
 24  1  1  6  0  0  0
 24 11  1  0  0  0  0
 24 15  1  0  0  0  0
 24 19  1  0  0  0  0
 25  2  1  6  0  0  0
 25 12  1  0  0  0  0
 25 18  1  0  0  0  0
 25 20  1  0  0  0  0
 26 16  2  0  0  0  0
 27 21  2  0  0  0  0
 28 22  2  0  0  0  0
 29 22  1  0  0  0  0
 30 23  2  0  0  0  0
 31 14  1  0  0  0  0
 31 23  1  0  0  0  0
 15 33  1  6  0  0  0
 17 34  1  6  0  0  0
 18 35  1  1  0  0  0
 19 36  1  1  0  0  0
 20 37  1  1  0  0  0
M  CHG  2  29  -1  32   1
M  END
> <DATABASE_ID>
DBSALT001079

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(=O)COC(=O)CCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H36O6.Na/c1-24-11-9-16(26)13-15(24)3-4-17-18-5-6-20(25(18,2)12-10-19(17)24)21(27)14-31-23(30)8-7-22(28)29;/h15,17-20H,3-14H2,1-2H3,(H,28,29);/q;+1/p-1/t15-,17+,18+,19+,20-,24+,25+;/m1./s1

> <INCHI_KEY>
BFQDICGJHAONBN-OOFWROCWSA-M

> <FORMULA>
C25H35NaO6

> <MOLECULAR_WEIGHT>
454.539

> <EXACT_MASS>
454.23313313

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
47.36275349974275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 4-{2-[(1S,2S,7R,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-oxoethoxy}-4-oxobutanoate

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
3.6431788470000006

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.189622824590636

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7425469824065476

> <JCHEM_PKA_STRONGEST_BASIC>
-6.84532878714278

> <JCHEM_POLAR_SURFACE_AREA>
100.57000000000001

> <JCHEM_REFRACTIVITY>
124.46269999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 4-{2-[(1S,2S,7R,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-oxoethoxy}-4-oxobutanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001079

> <NAME>
Hydroxydione sodium

> <DRUG_DRUGBANK_ID>
DB08956

> <DRUG_NAME>
Hydroxydione

> <CAS_NUMBER>
53-10-1

> <UNII>
53J8I8O5EW

$$$$