Mrv1718003261823192D          

 29 31  0  0  0  0            999 V2000
   -1.3688   -0.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5137   -0.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9682   -1.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0832    0.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5681    1.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2388    1.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7977   -0.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5821   -1.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1612   -0.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7751   -1.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542   -0.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8792   -0.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0103    1.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3688   -0.0896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1341   -0.8703    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4583    0.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6543    0.3227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6513    0.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7132   -0.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0722    0.0857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8173    0.8703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5122    0.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0993   -0.0127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5202   -0.5273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9410   -1.0419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3693    1.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5122    1.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2266   -0.0896    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.9410   -0.5021    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 14  1  1  6  0  0  0
 14  4  1  0  0  0  0
 15  8  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17  5  1  0  0  0  0
 17 14  1  1  0  0  0
 18  6  1  0  0  0  0
 18 16  1  0  0  0  0
 19  9  1  0  0  0  0
 19 16  1  0  0  0  0
 20 12  1  6  0  0  0
 21 13  1  0  0  0  0
 20 21  1  0  0  0  0
 22  7  1  0  0  0  0
 23  2  1  1  0  0  0
 23 11  1  0  0  0  0
 17 23  1  0  0  0  0
 23 18  1  0  0  0  0
 24  3  1  1  0  0  0
 24 10  1  0  0  0  0
 24 19  1  0  0  0  0
 20 24  1  0  0  0  0
 15 25  1  6  0  0  0
 21 26  1  6  0  0  0
 27 22  2  0  0  0  0
 28 22  1  0  0  0  0
M  CHG  2  28  -1  29   1
M  END
> <DATABASE_ID>
DBSALT002661

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].C[C@H](CCC([O-])=O)[C@H]1CCC2C3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C24H40O4.Na/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2;/h14-21,25-26H,4-13H2,1-3H3,(H,27,28);/q;+1/p-1/t14-,15-,16?,17-,18?,19?,20+,21+,23-,24-;/m1./s1

> <INCHI_KEY>
DUYSCILLIVEITB-IHUGHQDSSA-M

> <FORMULA>
C24H39NaO4

> <MOLECULAR_WEIGHT>
414.562

> <EXACT_MASS>
414.27460402

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
45.993526651173795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium (4R)-4-[(1R,5S,5aR,7R,9aR,11aR)-5,7-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
3.7133055236666674

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.751588312419209

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.7910428027078265

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6909839223091003

> <JCHEM_POLAR_SURFACE_AREA>
80.59

> <JCHEM_REFRACTIVITY>
120.11089999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hyodeoxycholic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002661

> <NAME>
Sodium hyodeoxycholate

> <DRUG_DRUGBANK_ID>
DB11789

> <DRUG_NAME>
Hyodeoxycholic Acid

> <CAS_NUMBER>
10421-49-5

> <UNII>
HBY71R8HO2

$$$$