Mrv1652306031605592D          

 19 21  0  0  0  0            999 V2000
    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    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
    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
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  3  2  0  0  0  0
 12 11  1  0  0  0  0
 13  4  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  9  1  0  0  0  0
 16 14  2  0  0  0  0
 17 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  2  0  0  0  0
 19 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042588

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H13N5/c15-9-10-5-7-11(8-6-10)12-3-1-2-4-13(12)14-16-18-19-17-14/h1-8H,9,15H2,(H,16,17,18,19)

> <INCHI_KEY>
QSRSXEHFQCQDRK-UHFFFAOYSA-N

> <FORMULA>
C14H13N5

> <MOLECULAR_WEIGHT>
251.293

> <EXACT_MASS>
251.117095439

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
26.58945007923663

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methanamine

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
1.6416580433770023

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.252799049383956

> <JCHEM_PKA_STRONGEST_BASIC>
9.300858233516959

> <JCHEM_POLAR_SURFACE_AREA>
80.48

> <JCHEM_REFRACTIVITY>
87.02980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methanamine

> <JCHEM_VEBER_RULE>
0

> <NAME>
amino-valsartan

> <CAS>
147225-68-1

$$$$