Mrv0541 06191310192D          

 31 35  0  0  0  0            999 V2000
    8.5788   -5.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0628   -3.7211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4917   -3.7211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2723   -5.1197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2723   -6.4474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6424   -2.3416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6359   -1.4501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3081   -1.5874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9222   -1.0365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5287   -4.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4917   -5.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3359   -4.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4917   -6.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7538   -5.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7773   -4.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5922   -3.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8869   -4.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9505   -3.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7773   -6.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3995   -3.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6941   -4.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0628   -5.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7576   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0628   -6.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0139   -2.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7773   -4.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3086   -4.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8212   -2.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159   -4.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4631   -2.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3722   -3.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  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 30  2  0  0  0  0
  7  9  2  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
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 12 16  2  0  0  0  0
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 13 19  2  0  0  0  0
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 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 27  2  0  0  0  0
 25 28  2  0  0  0  0
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 27 29  1  0  0  0  0
 28 31  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM021956

> <DATABASE_NAME>
chemdb

> <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_AVERAGE_POLARIZABILITY>
41.26599588383843

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
4.556396734689404

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.399714031965639

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9967042724702613

> <JCHEM_PKA_STRONGEST_BASIC>
1.8205292170167917

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
O-Deethylated candesartan

$$$$