Mrv1652306031606512D          

 25 27  0  0  0  0            999 V2000
    4.2868   -1.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.9911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    1.7437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253    1.7437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    0.9590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    0.9590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.9911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15 11  2  0  0  0  0
 15 12  1  0  0  0  0
 16  6  2  0  0  0  0
 16 15  1  0  0  0  0
 17  7  2  0  0  0  0
 17 16  1  0  0  0  0
 18  8  1  0  0  0  0
 19 17  1  0  0  0  0
 20 13  1  4  0  0  0
 20 18  2  0  0  0  0
 21 19  2  0  0  0  0
 22 19  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043363

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCC(O)=NCC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N5O/c1-2-3-8-18(25)20-13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)19-21-23-24-22-19/h4-7,9-12H,2-3,8,13H2,1H3,(H,20,25)(H,21,22,23,24)

> <INCHI_KEY>
ITGGVGCXYNXXQB-UHFFFAOYSA-N

> <FORMULA>
C19H21N5O

> <MOLECULAR_WEIGHT>
335.411

> <EXACT_MASS>
335.174610316

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
37.28303040244159

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}pentanimidic acid

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
5.019626728

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.304901117176456

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.3680516985683076

> <JCHEM_PKA_STRONGEST_BASIC>
4.0722177512736195

> <JCHEM_POLAR_SURFACE_AREA>
87.05

> <JCHEM_REFRACTIVITY>
110.8242

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
dealkylated valsartan

> <CAS>
914465-68-2

$$$$