796
  Mrv0541 02231215002D          

 33 37  0  0  0  0            999 V2000
    5.1661   -1.9611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.1014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.1014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -1.2972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -2.6250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2297    1.4809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2233    2.3724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8954    2.2352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5095    2.7861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -0.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232   -0.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411   -1.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795    0.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4742   -0.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5378   -0.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9868    0.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2814   -0.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3450    0.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6013    0.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5786   -2.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8960   -0.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4086    1.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7033   -0.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0504    1.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9596    0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4036   -2.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 27  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  2  0  0  0  0
  6  8  1  0  0  0  0
  6 31  2  0  0  0  0
  7  9  2  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 19  2  0  0  0  0
 15 22  1  0  0  0  0
 15 26  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 28  2  0  0  0  0
 25 29  2  0  0  0  0
 25 31  1  0  0  0  0
 27 33  1  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00796

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC1=NC2=CC=CC(C(O)=O)=C2N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1

> <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>
InChIKey=HTQMVQVXFRQIKW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
45.351416378013994

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
440.159688536

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H20N6O3

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
5.046159158945272

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MASS>
440.454

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.399715734189445

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.972657834594081

> <JCHEM_PKA_STRONGEST_BASIC>
1.7056006937378279

> <JCHEM_POLAR_SURFACE_AREA>
118.80999999999999

> <JCHEM_REFRACTIVITY>
134.91750000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
candesartan

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00796

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Candesartan

> <BRANDS>
Amias; Atacand; Blopress

$$$$