1586
  Mrv1909 01272318012D          

 33 36  0  0  1  0            999 V2000
    6.5590   -2.5193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0919   -2.5366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7048    2.9253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9995    1.5273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5410   -0.8436    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5410   -0.0185    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8265   -1.2561    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1121   -0.8436    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3614   -1.2617    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3215    0.2327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3547   -2.1210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8265    0.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1121   -0.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8398   -2.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3215   -1.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8030   -0.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0990   -2.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968   -0.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5410    0.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    1.0169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5831   -2.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3678   -0.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148   -1.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8079   -2.1269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3851    1.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0270    1.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6415    1.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4487    2.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6109   -1.4999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4006   -1.5815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6836   -0.5137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9736    0.3352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3573   -2.7808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  2  0  0  0  0
 24  2  1  6  0  0  0
  3 28  1  0  0  0  0
  4 28  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 29  1  6  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 19  1  1  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 30  1  1  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 31  1  6  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 22  1  1  0  0  0
 10 16  1  0  0  0  0
 10 20  1  0  0  0  0
 10 32  1  6  0  0  0
 11 17  1  0  0  0  0
 11 21  1  0  0  0  0
 11 33  1  1  0  0  0
 12 13  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 18 23  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  6  0  0  0
 21 24  1  0  0  0  0
 23 24  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03599

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])C(=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/C24H38O4/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/h14-19,22,25H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,22+,23+,24-/m1/s1

> <INCHI_KEY>
DXOCDBGWDZAYRQ-AURDAFMXSA-N

> <FORMULA>
C24H38O4

> <MOLECULAR_WEIGHT>
390.564

> <EXACT_MASS>
390.277009704

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9964078525144158

> <JCHEM_AVERAGE_POLARIZABILITY>
45.590431841605444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
4.098819777333333

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.361716911793224

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.556917014493273

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3283852427336236

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
108.34859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[6-(4-aminobenzenesulfonamido)pyridin-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03599

> <NAME>
7-oxo-lithocholic acid

> <UNII>
Y1357H1A28

$$$$