Mrv0541 06151315462D          

 30 33  0  0  0  0            999 V2000
    4.2961   -5.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1167   -5.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6016   -4.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8042   -5.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1398   -4.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9838   -5.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6548   -3.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4221   -5.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5223   -5.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3730   -4.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3428   -5.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1935   -4.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2169   -5.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7716   -3.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0373   -4.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6784   -4.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4989   -4.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8344   -3.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9870   -3.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9070   -4.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3195   -3.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3495   -3.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3195   -2.2879    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6521   -3.5978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6044   -2.4992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5245   -3.2839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9370   -2.0143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2696   -2.4992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7320   -4.3825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9430   -2.5359    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
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 15 13  1  0  0  0  0
 16 11  2  0  0  0  0
 16 12  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 14  1  0  0  0  0
 20  8  1  0  0  0  0
 21 19  2  0  0  0  0
 22 18  1  0  0  0  0
 23 21  1  0  0  0  0
 24 20  2  0  0  0  0
 24 21  1  0  0  0  0
 25 22  2  0  0  0  0
 26 22  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 28 27  2  0  0  0  0
 29 13  1  0  0  0  0
 29 19  1  0  0  0  0
 29 20  1  0  0  0  0
 30 14  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM021959

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCC1=NC(Cl)=C(C=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1

> <INCHI_IDENTIFIER>
InChI=1S/C22H21ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,14H,2-3,8,13H2,1H3,(H,25,26,27,28)

> <INCHI_KEY>
FQZSMTSTFMNWQF-UHFFFAOYSA-N

> <FORMULA>
C22H21ClN6O

> <MOLECULAR_WEIGHT>
420.895

> <EXACT_MASS>
420.146537031

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
43.8496292595323

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-butyl-4-chloro-1-({4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1H-imidazole-5-carbaldehyde

> <ALOGPS_LOGP>
4.56

> <JCHEM_LOGP>
4.670216030618571

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.23861300309946

> <JCHEM_PKA_STRONGEST_BASIC>
3.10687686093177

> <JCHEM_POLAR_SURFACE_AREA>
89.35

> <JCHEM_REFRACTIVITY>
131.6177

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-butyl-5-chloro-3-({4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)imidazole-4-carbaldehyde

> <JCHEM_VEBER_RULE>
0

> <NAME>
E-3179

$$$$