Mrv1652306031609332D          

 34 38  0  0  0  0            999 V2000
   -1.4087    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -2.6412    0.9285    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
    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
   -2.8961    0.1439    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
   -1.8566    1.1835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 15 10  2  0  0  0  0
 15 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16 12  2  0  0  0  0
 16 13  1  0  0  0  0
 17  6  2  0  0  0  0
 17 16  1  0  0  0  0
 18  7  2  0  0  0  0
 18 17  1  0  0  0  0
 19  8  1  0  0  0  0
 20  9  2  0  0  0  0
 21 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 26 20  1  0  0  0  0
 26 24  2  0  0  0  0
 27 22  2  0  0  0  0
 27 25  1  0  0  0  0
 28 22  1  0  0  0  0
 29 14  1  0  0  0  0
 29 21  1  0  0  0  0
 29 24  1  0  0  0  0
 30 23  2  0  0  0  0
 31 23  1  0  0  0  0
 32 25  2  0  0  0  0
 33  2  1  0  0  0  0
 33 24  1  0  0  0  0
 34 25  1  0  0  0  0
 34 28  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045660

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOC1=NC2=CC=CC(C(O)=O)=C2N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NC(=O)ON1

> <INCHI_IDENTIFIER>
InChI=1S/C25H20N4O5/c1-2-33-24-26-20-9-5-8-19(23(30)31)21(20)29(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-27-25(32)34-28-22/h3-13H,2,14H2,1H3,(H,30,31)(H,27,28,32)

> <INCHI_KEY>
KGSXMPPBFPAXLY-UHFFFAOYSA-N

> <FORMULA>
C25H20N4O5

> <MOLECULAR_WEIGHT>
456.458

> <EXACT_MASS>
456.14336976

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
46.357875317831464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
4.611894792309703

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.817926160157536

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5152991694834093

> <JCHEM_PKA_STRONGEST_BASIC>
1.76355775812426

> <JCHEM_POLAR_SURFACE_AREA>
115.04000000000002

> <JCHEM_REFRACTIVITY>
133.7985

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
azilsartan

> <CAS>
147403-03-0

$$$$