PB2
  Mrv0541 02241214032D          

 18 20  0  0  0  0            999 V2000
   -1.9990    0.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7135    1.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7135    1.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9990    2.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2845    1.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2845    1.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5701    0.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1444    1.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8589    0.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5701   -0.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1444   -0.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8589   -0.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5733   -0.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5733   -1.4620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2408   -1.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9858   -2.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1608   -2.7316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -1.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08369

> <DATABASE_NAME>
drugbank

> <SMILES>
C(N1C=CN=C1)C1=CC=C(C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14N2/c1-2-4-15(5-3-1)16-8-6-14(7-9-16)12-18-11-10-17-13-18/h1-11,13H,12H2

> <INCHI_KEY>
DLYMRVCQTVOYEW-UHFFFAOYSA-N

> <FORMULA>
C16H14N2

> <MOLECULAR_WEIGHT>
234.2958

> <EXACT_MASS>
234.115698458

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.22605597588912288

> <JCHEM_AVERAGE_POLARIZABILITY>
26.447787020174747

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-({[1,1'-biphenyl]-4-yl}methyl)-1H-imidazole

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
3.4501503380000003

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.4655064410348215

> <JCHEM_POLAR_SURFACE_AREA>
17.82

> <JCHEM_REFRACTIVITY>
73.65830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08369

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(biphenyl-4-ylmethyl)-1H-imidazole

$$$$