Mrv1572004121615042D          

 29 32  0  0  0  0            999 V2000
    3.2547   -0.1813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2546   -1.1710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8387    2.0389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2640    2.1420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6179   -0.2997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3377   -1.0756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4426   -0.3265    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5256   -1.2208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0062   -0.5901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8184   -0.7353    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0862    0.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9890   -1.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6719   -1.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0986   -1.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2740    0.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2452   -1.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3830    0.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9779    0.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5668   -2.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3501   -0.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9108   -1.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5380    0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4425   -1.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1622   -0.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6406    0.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811    1.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6508    0.1743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701   -1.9853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0981   -2.0465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  2 23  2  0  0  0  0
  3 26  1  0  0  0  0
  4 26  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  1  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 10 22  1  1  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 14 19  1  0  0  0  0
 14 21  2  0  0  0  0
 16 19  2  0  0  0  0
 17 25  1  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
  9 27  1  6  0  0  0
  8 28  1  1  0  0  0
  6 29  1  6  0  0  0
M  END
> <DATABASE_ID>
DB09015

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@@](O)(CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O4/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21,26)12-8-19(24)25/h3-4,13,16-18,26H,5-12H2,1-2H3,(H,24,25)/t16-,17+,18+,20+,21+,22-/m1/s1

> <INCHI_KEY>
PBKZPPIHUVSDNM-WNHSNXHDSA-N

> <FORMULA>
C22H30O4

> <MOLECULAR_WEIGHT>
358.478

> <EXACT_MASS>
358.214409446

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
40.435559646023094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-6,8-dien-14-yl]propanoic acid

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
2.9309276043333328

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.367694604152305

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.480851365704696

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0880352144492083

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
100.975

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
canrenoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09015

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Canrenoic acid

> <SYNONYMS>
ácido canrenoico; Canrenoate; Canrenoic acid

> <INTERNATIONAL_BRANDS>
Soludactone

> <SALTS>
Potassium canrenoate

$$$$