Mrv0541 02241214192D          

 33 36  0  0  1  0            999 V2000
    4.0174    2.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5694    2.0844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3764    2.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6313    3.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4383    3.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6932    3.9967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.5990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3145    1.2998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7994    0.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3145   -0.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5299    0.2198    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5299    1.0448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8154    1.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1009    1.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1009    0.2198    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8154   -0.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8154   -1.0177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1009   -1.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3864   -1.0177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3864   -0.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6720    0.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0425   -0.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0425   -1.0177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6720   -1.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7570   -1.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3864    0.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5299   -1.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6161    1.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3864   -1.8427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8154    0.6323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5299   -0.6052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9424   -0.4946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1395    1.2998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  2  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  6  0  0  0
 20 26  1  1  0  0  0
 17 27  1  6  0  0  0
 12 28  1  1  0  0  0
 19 29  1  1  0  0  0
 15 30  1  6  0  0  0
 16 31  1  1  0  0  0
 11 32  1  6  0  0  0
  8 33  1  6  0  0  0
M  END
> <DATABASE_ID>
DB06777

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[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(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1

> <INCHI_KEY>
InChIKey=RUDATBOHQWOJDD-BSWAIDMHSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
46.38784313710554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
392.292659768

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H40O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
3.7133055236666674

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MASS>
392.572

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.296339908541825

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.595945733487658

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5356636301705279

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
109.27379999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chenodeoxycholic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06777

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Chenodeoxycholic acid

> <BRANDS>
Chenix; Chenodal; Chenodiol

$$$$