Mrv1718010251712572D          

 33 37  0  0  0  0            999 V2000
    2.2652    0.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0040    1.5967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0868    0.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8528    0.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6743    2.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2821    2.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3446    1.5967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4958    0.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2618   -0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4334   -0.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6743    2.9133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5740    1.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0833   -0.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6084   -0.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8356   -1.3180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3892    3.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1512    1.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5912    0.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3892    4.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1237    0.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2755    0.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5365   -0.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9801    0.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2446   -0.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9561    2.0058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6225    2.0298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9630   -0.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7156    2.7964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8904    2.8101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
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  6 12  1  0  0  0  0
  8 13  2  0  0  0  0
 10 14  1  0  0  0  0
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 27 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
  5  7  2  0  0  0  0
  9 13  1  0  0  0  0
 21 22  2  0  0  0  0
 28 31  2  0  0  0  0
 32 33  2  0  0  0  0
M  END
> <DATABASE_ID>
DB13919

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1)C(=CC=C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)

> <INCHI_KEY>
HTQMVQVXFRQIKW-UHFFFAOYSA-N

> <FORMULA>
C24H20N6O3

> <MOLECULAR_WEIGHT>
440.454

> <EXACT_MASS>
440.159688536

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
45.290372558791866

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethoxy-1-{[2'-(1H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-1H-1,3-benzodiazole-7-carboxylic acid

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
4.676408219000002

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.307924344027238

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.437885184357376

> <JCHEM_PKA_STRONGEST_BASIC>
1.4983293752803477

> <JCHEM_POLAR_SURFACE_AREA>
118.80999999999999

> <JCHEM_REFRACTIVITY>
134.91750000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
blopress

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13919

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Candesartan

> <SYNONYMS>
2-ethoxy-1-(p-(o-1H-tetrazol-5-ylphenyl)benzyl)-7-benzimidazolecarboxylic acid; Candesartan

$$$$