PF8
  Mrv0541 02241214032D          

 29 33  0  0  0  0            999 V2000
   -1.1950   -0.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5171   -1.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1950    1.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6629    1.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9095    0.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4805    0.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9484    0.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8063    0.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5208    1.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5208    1.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0918    1.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774    0.6758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8063    2.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0918    1.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774    2.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6629    1.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2339    1.0883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4805   -0.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9095   -0.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6239   -0.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7102   -1.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -0.8392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3776   -0.2261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0971   -1.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2686   -2.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6555   -3.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8709   -3.0383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6994   -2.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3125   -1.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 22  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5 19  2  0  0  0  0
  6  3  2  0  0  0  0
  6 18  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  2  0  0  0  0
  9 10  1  0  0  0  0
 10  8  2  0  0  0  0
 11 12  2  0  0  0  0
 12  4  1  0  0  0  0
 13 14  1  0  0  0  0
 14 11  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16  4  2  0  0  0  0
 17  6  1  0  0  0  0
 18  1  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 21  2  2  0  0  0  0
 23 22  1  0  0  0  0
 24 21  1  0  0  0  0
 24 29  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08386

> <DATABASE_NAME>
drugbank

> <SMILES>
C(OC1=CC=C(C=C1)C1=NNC=C1C1=CC=NC=C1)C1=CC=C2C=CC=CC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C24H18N4O/c1-2-4-23-18(3-1)5-8-20(27-23)16-29-21-9-6-19(7-10-21)24-22(15-26-28-24)17-11-13-25-14-12-17/h1-15H,16H2,(H,26,28)

> <INCHI_KEY>
VRWJZGHUCOFGPZ-UHFFFAOYSA-N

> <FORMULA>
C24H18N4O

> <MOLECULAR_WEIGHT>
378.4259

> <EXACT_MASS>
378.148061218

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00205632659046288

> <JCHEM_AVERAGE_POLARIZABILITY>
41.347546901951404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({4-[4-(pyridin-4-yl)-1H-pyrazol-3-yl]phenoxy}methyl)quinoline

> <ALOGPS_LOGP>
4.70

> <JCHEM_LOGP>
4.545986828

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.980507716464487

> <JCHEM_PKA_STRONGEST_BASIC>
4.319825683786685

> <JCHEM_POLAR_SURFACE_AREA>
63.69

> <JCHEM_REFRACTIVITY>
111.96379999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08386

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-{[4-(4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxy]methyl}quinoline

$$$$