Mrv1718005101812522D          

 34 37  0  0  0  0            999 V2000
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   -3.3568   -0.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0000   -0.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4850   -0.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2134   -0.5258    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.2154    1.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 21  1  0  0  0  0
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  2  1  1  0  0  0  0
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 33 34  1  6  0  0  0
M  END
> <DATABASE_ID>
DB11622

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1

> <INCHI_KEY>
OHXPGWPVLFPUSM-KLRNGDHRSA-N

> <FORMULA>
C24H34O5

> <MOLECULAR_WEIGHT>
402.531

> <EXACT_MASS>
402.240624195

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
44.814142048999386

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
3.639037217666666

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.348291549385737

> <JCHEM_PKA_STRONGEST_BASIC>
-6.942142125721629

> <JCHEM_POLAR_SURFACE_AREA>
88.50999999999999

> <JCHEM_REFRACTIVITY>
108.01369999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dehydrocholic

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11622

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Dehydrocholic acid

> <SYNONYMS>
3,7,12-Triketo-5beta-cholanoic acid; 3,7,12-triketocholanic acid; 3,7,12-trioxo-5beta-cholanic acid; 3,7,12-trioxo-5β-cholanic acid; 3,7,12-trioxocholanic acid; Decholin; Dehydrocholate; Dehydrocholic acid

> <PRODUCTS>
Acidobyl; Duchol Ect; Dycholium Tablet 300mg; Medichol; Regubil

> <SALTS>
Dehydrocholate sodium

$$$$