Mrv0541 08221314232D          

 31 33  0  0  0  0            999 V2000
   -5.0049   -1.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1844   -1.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6995   -0.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5031   -1.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8387   -0.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6827   -1.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3538    0.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8790   -0.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2212   -1.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0719   -0.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0417   -1.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8923    0.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0842   -0.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5295    0.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2637   -0.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3773   -0.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1977   -0.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5333    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3142    0.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3941   -0.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816    1.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0484    0.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816    1.8467    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6490    0.5367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3033    1.6353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    0.8507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6359    2.1203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9684    1.6353    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5691   -0.2479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3580    1.5986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9601    0.0000    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 15 13  1  0  0  0  0
 16 11  2  0  0  0  0
 16 12  1  0  0  0  0
 17  6  2  0  0  0  0
 17 16  1  0  0  0  0
 18  7  2  0  0  0  0
 18 17  1  0  0  0  0
 19 14  1  0  0  0  0
 20  8  1  0  0  0  0
 21 19  2  0  0  0  0
 22 18  1  0  0  0  0
 23 21  1  0  0  0  0
 24 20  2  0  0  0  0
 24 21  1  0  0  0  0
 25 22  2  0  0  0  0
 26 22  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  2  0  0  0  0
 28 27  2  0  0  0  0
 29 13  1  0  0  0  0
 29 19  1  0  0  0  0
 29 20  1  0  0  0  0
 30 14  1  0  0  0  0
M  CHG  2  28  -1  31   1
M  END
> <DATABASE_ID>
DBSALT000112

> <DATABASE_NAME>
drugbank

> <SMILES>
[K+].CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=[N-]=N1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22ClN6O.K/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22;/h4-7,9-12,30H,2-3,8,13-14H2,1H3;/q-1;+1

> <INCHI_KEY>
OXCMYAYHXIHQOA-UHFFFAOYSA-N

> <FORMULA>
C22H22ClKN6O

> <MOLECULAR_WEIGHT>
461.001

> <EXACT_MASS>
460.118068924

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0007739320810308187

> <JCHEM_AVERAGE_POLARIZABILITY>
44.49652055363852

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
potassium 5-(4'-{[2-butyl-4-chloro-5-(hydroxymethyl)-1H-imidazol-1-yl]methyl}-[1,1'-biphenyl]-2-yl)-1,2,3,4-tetrazol-2-uide

> <ALOGPS_LOGP>
5.37

> <JCHEM_LOGP>
4.475081445666667

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.223343771929946

> <JCHEM_PKA_STRONGEST_BASIC>
3.892834219154939

> <JCHEM_POLAR_SURFACE_AREA>
75.13

> <JCHEM_REFRACTIVITY>
122.85130000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000112

> <NAME>
Losartan potassium

> <DRUG_DRUGBANK_ID>
DB00678

> <DRUG_NAME>
Losartan

> <CAS_NUMBER>
124750-99-8

> <UNII>
3ST302B24A

$$$$