Mrv1652310211605192D          

 28 32  0  0  0  0            999 V2000
   -5.6660   -3.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9986   -2.7438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9986   -1.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2139   -1.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7290   -2.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2139   -2.9987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9590   -0.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5110   -0.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2561    0.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4491    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0366    1.4045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2296    1.2330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8971    0.0769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1520   -0.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.7145    0.0000 F   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  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
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
  7 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 20 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13113

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C=C(C=N1)C1=NN2C(C=C1)=NN=C2C(F)(F)C1=CC=C2N=CC=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H13F2N7/c1-27-11-13(10-23-27)16-6-7-17-24-25-18(28(17)26-16)19(20,21)14-4-5-15-12(9-14)3-2-8-22-15/h2-11H,1H3

> <INCHI_KEY>
JRWCBEOAFGHNNU-UHFFFAOYSA-N

> <FORMULA>
C19H13F2N7

> <MOLECULAR_WEIGHT>
377.359

> <EXACT_MASS>
377.120049773

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
35.85868329517646

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-{difluoro[6-(1-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl}quinoline

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
3.0365243250000002

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.406726912787821

> <JCHEM_POLAR_SURFACE_AREA>
73.79

> <JCHEM_REFRACTIVITY>
120.86010000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{difluoro[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl}quinoline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13113

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
JNJ-38877605

$$$$