Mrv1718010211718312D          

 45 50  0  0  0  0            999 V2000
    2.2710    0.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0091    1.6008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0947    0.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575    0.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6811    2.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2854    2.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3531    1.6008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5047    0.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2676   -0.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4371   -0.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6811    2.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5755    1.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0912   -0.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6100   -0.5978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8403   -1.3215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979    3.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1516    1.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5927    0.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1964   -1.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979    4.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8615    1.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1240    0.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6272   -1.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6031   -2.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8409    0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0373   -2.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5541    0.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8574   -2.0176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6272   -2.7345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2813    0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5404   -0.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2710   -2.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2951    1.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9878    0.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2503   -0.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0912   -2.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8574   -3.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9637    2.0109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6266    2.0350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9706   -0.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5047   -3.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2675   -4.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7225    2.8035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8953    2.8173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0912   -4.1613    0.0000 C   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
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  8 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  2  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  1  0  0  0  0
 27 31  2  0  0  0  0
 28 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  2  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  0  0  0  0
 33 38  1  0  0  0  0
 33 39  2  0  0  0  0
 34 40  1  0  0  0  0
 36 41  1  0  0  0  0
 37 42  1  0  0  0  0
 38 43  1  0  0  0  0
 39 44  1  0  0  0  0
 41 45  1  0  0  0  0
  5  7  2  0  0  0  0
  9 13  1  0  0  0  0
 22 25  2  0  0  0  0
 35 40  2  0  0  0  0
 42 45  1  0  0  0  0
 43 44  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00796

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1)C(=CC=C2)C(=O)OC(C)OC(=O)OC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C33H34N6O6/c1-3-42-32-34-28-15-9-14-27(31(40)43-21(2)44-33(41)45-24-10-5-4-6-11-24)29(28)39(32)20-22-16-18-23(19-17-22)25-12-7-8-13-26(25)30-35-37-38-36-30/h7-9,12-19,21,24H,3-6,10-11,20H2,1-2H3,(H,35,36,37,38)

> <INCHI_KEY>
GHOSNRCGJFBJIB-UHFFFAOYSA-N

> <FORMULA>
C33H34N6O6

> <MOLECULAR_WEIGHT>
610.671

> <EXACT_MASS>
610.253982839

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
63.942338759155724

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{[(cyclohexyloxy)carbonyl]oxy}ethyl 2-ethoxy-1-{[2'-(1H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-1H-1,3-benzodiazole-7-carboxylate

> <ALOGPS_LOGP>
5.12

> <JCHEM_LOGP>
7.531521166999999

> <ALOGPS_LOGS>
-5.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.232905858859157

> <JCHEM_PKA_STRONGEST_BASIC>
1.453942849211009

> <JCHEM_POLAR_SURFACE_AREA>
143.33999999999997

> <JCHEM_REFRACTIVITY>
177.41999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{[(cyclohexyloxy)carbonyl]oxy}ethyl 2-ethoxy-3-{[2'-(1H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-1,3-benzodiazole-4-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00796

> <SECONDARY_ACCESSION_NUMBERS>
APRD00420

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Candesartan cilexetil

> <SYNONYMS>
Candesartan cilexetil

> <PRODUCTS>
Accel-candesartan; Accel-candesartan/hctz; Ach-candesartan; Act Candesartan; Act Candesartan/hct; Ag-candesartan; Ag-candesartan HCT; Ag-candesartan Tablets; Apo-candesartan; Apo-candesartan Tablets; Apo-candesartan/hctz; Atacand; Atacand HCT; Atacand Plus; Atacand Tab 16 mg; Atacand Tab 8mg; Auro-candesartan; Auro-candesartan HCT; Bio-candesartan; Candesartan; Candesartan Cilexetil; Candesartan Cilexetil and Hydrochlorothiazide; Candesartan Cilexetil and Hydrochlorothiazide Tablets; Candesartan Cilexetil-Hydrochlorothiazide; Candesartan HCT; Candesartan cilexetil; Candesartan-hctz; Candesartan/hctz; Dom-candesartan; Ipg-candesartan; Jamp Candesartan-hct; Jamp-candesartan; Mar-candesartan / Hctz; Mint-candesartan; Mylan-candesartan; Mylan-candesartan Hctz; Nra-candesartan; Nra-candesartan Hctz; Ntp-candesartan; PMS-candesartan; PMS-candesartan-hctz; Priva-candesartan; Q-candesartan; Riva-candesartan; Sandoz Candesartan; Sandoz Candesartan Plus; Septa-candesartan; Septa-candesartan Hctz; Taro-candesartan; Teva-candesartan; Teva-candesartan/hctz; Zinda-candesartan; Zinda-candesartan/hydrochlorothiazide

> <INTERNATIONAL_BRANDS>
Amias; Blopress

$$$$