Mrv1909 07282218592D          

 28 32  0  0  0  0            999 V2000
    0.5489   -1.6180    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1375   -0.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2738   -0.1975    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5726   -1.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3281   -0.9838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8802   -1.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4659   -2.3143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6576   -2.1412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6827   -1.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9398   -0.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3884   -0.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5797   -0.1978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6454    0.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0971    1.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556    2.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1622    2.3143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7080    1.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4495    0.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8477   -0.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8477    0.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5623    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2736    0.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2736   -0.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5623   -0.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9851   -0.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7080   -0.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7080    0.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9921    0.7450    0.0000 N   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  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  4  8  2  0  0  0  0
  8  7  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  5  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 13 18  2  0  0  0  0
 18 17  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 19 24  2  0  0  0  0
 24 23  1  0  0  0  0
 23 25  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 22 28  1  0  0  0  0
 28 27  2  0  0  0  0
M  END
> <DATABASE_ID>
DB16883

> <DATABASE_NAME>
drugbank

> <SMILES>
FC(F)(C1=NN=C2C=CC(=NN12)C1=CC=NC=C1)C1=CC2=C(C=C1)N=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H12F2N6/c21-20(22,15-3-4-16-14(12-15)2-1-9-24-16)19-26-25-18-6-5-17(27-28(18)19)13-7-10-23-11-8-13/h1-12H

> <INCHI_KEY>
KOAWAWHSMVKCON-UHFFFAOYSA-N

> <FORMULA>
C20H12F2N6

> <MOLECULAR_WEIGHT>
374.355

> <EXACT_MASS>
374.109150736

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.2827262098686942

> <JCHEM_AVERAGE_POLARIZABILITY>
35.873451254953366

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
3.3909918403333332

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.526452257486597

> <JCHEM_POLAR_SURFACE_AREA>
68.86

> <JCHEM_REFRACTIVITY>
109.7998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16883

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
JNJ-38877618

$$$$