Mrv1909 06132017252D          

 31 34  0  0  0  0            999 V2000
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   -0.4622   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1767   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8912   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2917    3.5146    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1767    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  1  1  0  0  0  0
  2 10  2  0  0  0  0
  3  2  1  0  0  0  0
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  6  5  1  0  0  0  0
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 25 31  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00303

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCC1=NC(Cl)=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28)

> <INCHI_KEY>
ZEUXAIYYDDCIRX-UHFFFAOYSA-N

> <FORMULA>
C22H21ClN6O2

> <MOLECULAR_WEIGHT>
436.894

> <EXACT_MASS>
436.141451653

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9981356145727711

> <JCHEM_AVERAGE_POLARIZABILITY>
45.11080532695397

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-butyl-4-chloro-1-{[2'-(1H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-1H-imidazole-5-carboxylic acid

> <ALOGPS_LOGP>
3.92

> <JCHEM_LOGP>
4.442831839376995

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.276499315328598

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.388372825904062

> <JCHEM_PKA_STRONGEST_BASIC>
2.018055871233084

> <JCHEM_POLAR_SURFACE_AREA>
109.58000000000001

> <JCHEM_REFRACTIVITY>
132.28990000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-[5-(4'-{[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl}-[1,1'-biphenyl]-2-yl)-1,2,3,4-tetrazol-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00303

> <NAME>
Losartan carboxylic acid

> <UNII>
GD76OCH73X

$$$$