678
  Mrv0541 02231214552D          

 30 33  0  0  0  0            999 V2000
    3.0873   -1.7146    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6714   -2.1483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3161    0.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0103   -0.2464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9355    0.5161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2705    0.5161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1905    1.3007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0155    1.3007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5623    0.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3908    1.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0305    0.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062    1.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2299   -0.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7450    0.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347    2.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4228   -0.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8429   -1.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7450   -0.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4596    0.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1740   -0.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4596   -1.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1740    0.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8885   -1.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6030   -0.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8885   -2.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3175   -1.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6030   -2.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6030    0.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3175   -2.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4  9  2  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 29  2  0  0  0  0
  6  8  2  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 23  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 29  1  0  0  0  0
 26 28  1  0  0  0  0
 27 30  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00678

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1

> <INCHI_IDENTIFIER>
InChI=1S/C22H23ClN6O/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,(H,25,26,27,28)

> <INCHI_KEY>
InChIKey=PSIFNNKUMBGKDQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
44.86091696292752

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
422.162187095

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H23ClN6O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-butyl-4-chloro-1-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1H-imidazol-5-yl]methanol

> <ALOGPS_LOGP>
4.50

> <JCHEM_LOGP>
5.084907282333333

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MASS>
422.911

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.273295264842385

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.399772178569369

> <JCHEM_PKA_STRONGEST_BASIC>
4.122062660199966

> <JCHEM_POLAR_SURFACE_AREA>
92.51

> <JCHEM_REFRACTIVITY>
131.8496

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
losartan

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00678

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Losartan

> <SYNONYMS>
DuP 89

> <BRANDS>
Cozaar; Hyzaar; Lortaan

> <SALTS>
Losartan Potassium 

$$$$