Mrv1718010271711042D          

 31 35  0  0  0  0            999 V2000
   -3.4060    4.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9580    4.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990    4.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7031    3.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    3.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851    4.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822    2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    3.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371    3.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3441    3.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8961    3.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6412    2.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1261    1.5960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8566    2.0085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6412    0.9285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8566    1.1835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15  4  2  0  0  0  0
 15 14  1  0  0  0  0
 16  5  2  0  0  0  0
 16 15  1  0  0  0  0
 17  6  1  0  0  0  0
 18  7  2  0  0  0  0
 19 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 23 18  1  0  0  0  0
 23 22  2  0  0  0  0
 24 20  2  0  0  0  0
 25 20  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 12  1  0  0  0  0
 28 19  1  0  0  0  0
 28 22  1  0  0  0  0
 29 21  2  0  0  0  0
 30 21  1  0  0  0  0
 31 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00005

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=C2N(CC3=CC=C(C=C3)C3=CC=CC=C3C3=NNN=N3)C(O)=NC2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H16N6O3/c29-21(30)17-6-3-7-18-19(17)28(22(31)23-18)12-13-8-10-14(11-9-13)15-4-1-2-5-16(15)20-24-26-27-25-20/h1-11H,12H2,(H,23,31)(H,29,30)(H,24,25,26,27)

> <INCHI_KEY>
KLCPKPIDOPBIQW-UHFFFAOYSA-N

> <FORMULA>
C22H16N6O3

> <MOLECULAR_WEIGHT>
412.4008

> <EXACT_MASS>
412.128388408

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
41.265995883838436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
4.741946905492357

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.8516750129820405

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.512866535366788

> <JCHEM_PKA_STRONGEST_BASIC>
1.6310276937394417

> <JCHEM_POLAR_SURFACE_AREA>
129.81

> <JCHEM_REFRACTIVITY>
125.68660000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00005

> <NAME>
O-Deethylated candesartan

> <UNII>
RMN65A337Y

$$$$