Mrv1572004221606052D          

 32 35  0  0  0  0            999 V2000
   -4.1212    3.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7087    2.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8837    2.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0890   -3.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8959   -3.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0522    2.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369   -2.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1509   -2.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3378    2.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4712    1.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1192   -1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0573   -0.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5671   -1.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4948   -0.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0522    1.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4163    0.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8642   -0.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2398   -1.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7919   -2.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5988   -2.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3767    2.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6462    1.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538   -1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3767    1.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3378    0.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613    2.3827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6384   -0.9781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3689   -0.5656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6384   -0.1531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538    0.1019    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1613    1.0478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9955    0.0000    0.0000 Na  0  3  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
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  3  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  2  0  0  0  0
 15  6  1  0  0  0  0
 17 11  2  0  0  0  0
 17 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 13  2  0  0  0  0
 18 14  1  0  0  0  0
 19  7  2  0  0  0  0
 19 18  1  0  0  0  0
 20  8  2  0  0  0  0
 20 19  1  0  0  0  0
 21  9  1  0  0  0  0
 22 10  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  2  0  0  0  0
 25 15  2  0  0  0  0
 25 24  1  0  0  0  0
 26 21  1  0  0  0  0
 26 22  2  0  0  0  0
 27 23  2  0  0  0  0
 28 23  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  2  0  0  0  0
 30 29  2  0  0  0  0
 31 16  1  0  0  0  0
 31 22  1  0  0  0  0
 31 24  1  0  0  0  0
M  CHG  2  30  -1  32   1
M  END
> <DATABASE_ID>
CHEM019764

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].CCCCC1=NC2=C(N=CC=C2)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=[N-]=N1

> <INCHI_IDENTIFIER>
InChI=1S/C24H22N7.Na/c1-2-3-10-22-26-21-9-6-15-25-24(21)31(22)16-17-11-13-18(14-12-17)19-7-4-5-8-20(19)23-27-29-30-28-23;/h4-9,11-15H,2-3,10,16H2,1H3;/q-1;+1

> <INCHI_KEY>
YFABTKCYNBWJHS-UHFFFAOYSA-N

> <FORMULA>
C24H22N7Na

> <MOLECULAR_WEIGHT>
431.479

> <EXACT_MASS>
431.18343802

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
44.4218909122463

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 5-[4'-({2-butyl-3H-imidazo[4,5-b]pyridin-3-yl}methyl)-[1,1'-biphenyl]-2-yl]-1,2,3,4-tetrazol-2-uide

> <ALOGPS_LOGP>
5.56

> <JCHEM_LOGP>
5.052726070000001

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.163115602136219

> <JCHEM_POLAR_SURFACE_AREA>
67.78999999999999

> <JCHEM_REFRACTIVITY>
124.04319999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 5-[4'-({2-butylimidazo[4,5-b]pyridin-3-yl}methyl)-[1,1'-biphenyl]-2-yl]-1,2,3,4-tetrazol-2-uide

> <JCHEM_VEBER_RULE>
0

> <NAME>
FR130739

> <CAS>
136042-19-8

> <SYNONYMS>
sodium 5-[4'-({2-butyl-3H-imidazo[4,5-b]pyridin-3-yl}methyl)-[1,1'-biphenyl]-2-yl]-1H-1,2,3,4-tetrazol-1-ide

$$$$