PIQ
  Mrv0541 02241214042D          

 17 19  0  0  0  0            999 V2000
   -2.8024   -0.7118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9774   -0.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4925   -0.0443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7079   -0.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0066    0.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7211   -0.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4355    0.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4355    0.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500    1.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8645    0.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8645    0.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500   -0.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4925   -1.3792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7474    0.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7079   -1.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0066   -1.5368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7211   -1.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4581

> <DATABASE_NAME>
t3db

> <SMILES>
CN1C(N)=NC2=NC=C(C=C12)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H12N4/c1-17-11-7-10(9-5-3-2-4-6-9)8-15-12(11)16-13(17)14/h2-8H,1H3,(H2,14,15,16)

> <INCHI_KEY>
UQVKZNNCIHJZLS-UHFFFAOYSA-N

> <FORMULA>
C13H12N4

> <MOLECULAR_WEIGHT>
224.2612

> <EXACT_MASS>
224.106196404

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.676243540354662

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-6-phenyl-1H-imidazo[4,5-b]pyridin-2-amine

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
2.093061605

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.434517950913985

> <JCHEM_POLAR_SURFACE_AREA>
56.730000000000004

> <JCHEM_REFRACTIVITY>
68.59100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
PHIP

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4581

> <NAME>
1-Methyl-6-phenyl-1H-imidazo[4,5-b]pyridin-2-amine

> <CAS>
105650-23-5

> <SYNONYMS>
1-Methyl-6-phenyl-1H-imidazo(4,5-b)pyridin-2-amine; 1-Methyl-6-phenyl-1H-imidazo[4,5-b]pyridin-2-amine, 9CI; 1H-Imidazo(4,5-b)pyridin-2-amine, 1-methyl-6-phenyl- (9CI); 1H-Imidazo(4,5-b)pyridine; 2-Amino-1-methyl-6-phenyl-1H-imidazo[4,5-b]pyridine; 2-Amino-1-methyl-6-phenyl-imidazo [4,5-b] pyridine; 2-Amino-1-methyl-6-phenyl-Imidazo(4,5-b)pyridine; 2-Amino-1-methyl-6-phenylimidazo [4,5-b]pyridine (PhIP); 2-Amino-1-methyl-6-phenylimidazo(4,5-b)pyridine; 2-Amino-1-methyl-6-phenylimidazo[4,5-b]pyridine; PhIP; PIQ

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Natural Compound

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