Mrv0541 06231410292D          

 30 32  0  0  0  0            999 V2000
    1.4345    0.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0814    1.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4632   -1.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6511   -1.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0587    0.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6223    0.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0925   -0.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8900   -0.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2466    0.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1897    1.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7754   -0.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3582    0.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072   -0.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9951   -0.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3390   -0.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708   -0.4668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9026    0.1638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4412   -0.3216    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7021    0.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7148    0.0186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7215    0.4542    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5461    0.4274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1511   -0.4169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2339   -0.5435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9824    0.8631    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4865    1.2503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2725    0.0000    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    0.0868   -1.2414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1867    0.9384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5294   -1.1419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 14  3  1  0  0  0  0
 14 13  2  0  0  0  0
 15  5  1  0  0  0  0
 15 13  1  0  0  0  0
 16  4  1  0  0  0  0
 17  6  1  0  0  0  0
 17 16  1  0  0  0  0
 18  7  1  0  0  0  0
 18 16  1  0  0  0  0
 19  8  1  0  0  0  0
 20  1  1  6  0  0  0
 20  9  1  0  0  0  0
 20 14  1  0  0  0  0
 20 17  1  0  0  0  0
 21  2  1  6  0  0  0
 21 10  1  0  0  0  0
 21 18  1  0  0  0  0
 22 11  1  0  0  0  0
 22 12  1  1  0  0  0
 22 21  1  0  0  0  0
 23 15  2  0  0  0  0
 24 19  2  0  0  0  0
 25 19  1  0  0  0  0
 22 26  1  6  0  0  0
 16 28  1  6  0  0  0
 17 29  1  1  0  0  0
 18 30  1  1  0  0  0
M  CHG  2  25  -1  27   1
M  END
> <DATABASE_ID>
DBSALT001874

> <DATABASE_NAME>
drugbank

> <SMILES>
[K+].[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.K/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);/q;+1/p-1/t16-,17+,18+,20+,21+,22-;/m1./s1

> <INCHI_KEY>
JTZQCHFUGHIPDF-RYVBEKKQSA-M

> <FORMULA>
C22H29KO4

> <MOLECULAR_WEIGHT>
396.5616

> <EXACT_MASS>
396.170291277

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.996983293452238

> <JCHEM_AVERAGE_POLARIZABILITY>
39.98514286601446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
potassium 3-[(1R,3aS,3bR,9aR,9bS,11aS)-1-hydroxy-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]propanoate

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
2.9309276043333328

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.367695770561836

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.480851365704696

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0880352144492083

> <JCHEM_POLAR_SURFACE_AREA>
77.43

> <JCHEM_REFRACTIVITY>
111.81209999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001874

> <NAME>
Potassium canrenoate

> <DRUG_DRUGBANK_ID>
DB09015

> <DRUG_NAME>
Canrenoic acid

> <CAS_NUMBER>
2181-04-6

> <UNII>
M671F9NLEA

$$$$