Mrv1718003261823142D          

 33 36  0  0  0  0            999 V2000
   -2.5345   -0.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2544   -0.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2652   -1.5286    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5562   -1.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8364   -1.5473    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8255   -0.7223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1057   -0.3192    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1274   -1.9691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4075   -1.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3967   -0.7411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3751    0.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0949    0.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3230   -0.3379    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3338    0.4869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1217    0.7316    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1042   -0.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5978    0.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9796   -1.9411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1274   -2.7941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1057   -1.1442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8364   -2.3723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3967    0.0838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8255    0.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3338    1.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3230   -1.1629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1217    1.5566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8361    1.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5506    1.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2651    1.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9796    1.5566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2651    2.7941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4072    1.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8361    1.1441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 12  7  1  0  0  0  0
  7 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
  3 18  1  6  0  0  0
  8 19  1  6  0  0  0
  7 20  1  6  0  0  0
  5 21  1  1  0  0  0
 10 22  1  1  0  0  0
  6 23  1  1  0  0  0
 14 24  1  1  0  0  0
 13 25  1  6  0  0  0
 15 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 26 32  1  6  0  0  0
 15 33  1  6  0  0  0
M  END
> <DATABASE_ID>
DB11789

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H40O4/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)/t14-,15-,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1

> <INCHI_KEY>
DGABKXLVXPYZII-SIBKNCMHSA-N

> <FORMULA>
C24H40O4

> <MOLECULAR_WEIGHT>
392.58

> <EXACT_MASS>
392.292659768

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
46.421142915101576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-4-[(1R,3aS,3bS,5S,5aR,7R,9aR,9bS,11aR)-5,7-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
3.7133055236666674

> <ALOGPS_LOGS>
-4.42

> <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>
77.75999999999999

> <JCHEM_REFRACTIVITY>
109.27379999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hyodeoxycholic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11789

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Hyodeoxycholic Acid

> <SALTS>
Sodium hyodeoxycholate

$$$$