Mrv1572010291511092D          

 40 39  0  0  0  0            999 V2000
    1.0784    2.8752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934    2.4511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4951    1.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7789    1.2136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0641    1.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0642    2.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7816    2.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7792    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0634   -0.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0700   -0.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3555   -1.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3619   -0.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582   -0.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730   -1.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726   -2.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7877   -2.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5043   -2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4989   -1.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7870   -0.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4231   -2.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3697   -2.3661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8321   -3.0478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3260   -3.7002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4490   -3.4196    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3472    1.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2074    1.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9228    1.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6392    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3504    1.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7812    3.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3507    2.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3632    2.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3666    1.6357    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7954    2.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0764    3.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3504    1.4864    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    4.1850   -1.0542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1869   -1.9677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5662    0.5664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 15  2  0  0  0  0
 12 15  1  0  0  0  0
 24 25  1  0  0  0  0
 22 23  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  2  0  0  0  0
 25 21  1  0  0  0  0
 16 21  1  0  0  0  0
  5 26  2  0  0  0  0
  3 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
  7 31  1  0  0  0  0
  6 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33  1  1  0  0  0  0
 33 34  2  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  2  3  2  0  0  0  0
M  CHG  2  25  -1  37   1
M  END
> <DATABASE_ID>
DBSALT001281

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.O.[K+].CCCCC1=NC(C)=C(CC(=S)N(C)C)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=N[N-]1

> <INCHI_IDENTIFIER>
InChI=1S/C27H30N7OS.K.3H2O/c1-5-6-11-24-28-18(2)23(16-25(36)33(3)4)27(35)34(24)17-19-12-14-20(15-13-19)21-9-7-8-10-22(21)26-29-31-32-30-26;;;;/h7-10,12-15H,5-6,11,16-17H2,1-4H3;;3*1H2/q-1;+1;;;

> <INCHI_KEY>
IJEKJHQBGZFMMI-UHFFFAOYSA-N

> <FORMULA>
C27H36KN7O4S

> <MOLECULAR_WEIGHT>
593.79

> <EXACT_MASS>
593.21865533

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
54.60808960863617

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
potassium 5-[4'-({2-butyl-5-[(dimethylcarbamothioyl)methyl]-4-methyl-6-oxo-1,6-dihydropyrimidin-1-yl}methyl)-[1,1'-biphenyl]-2-yl]-1H-1,2,3,4-tetrazol-1-ide trihydrate

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
4.208753043333333

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.373157547946803

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.232693908429037

> <JCHEM_PKA_STRONGEST_BASIC>
1.3383144650969439

> <JCHEM_POLAR_SURFACE_AREA>
87.47

> <JCHEM_REFRACTIVITY>
161.8461

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
potassium 5-[4'-({2-butyl-5-[(dimethylcarbamothioyl)methyl]-4-methyl-6-oxopyrimidin-1-yl}methyl)-[1,1'-biphenyl]-2-yl]-1H-1,2,3,4-tetrazol-1-ide trihydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001281

> <NAME>
Fimasartan potassium trihydrate

> <DRUG_DRUGBANK_ID>
DB09279

> <DRUG_NAME>
Fimasartan

> <CAS_NUMBER>
1020110-23-9

> <UNII>
4516BN0T4B

$$$$