Mrv1718002221821282D          

 29 33  0  0  0  0            999 V2000
    3.2578   -1.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9140   -2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7891    2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7005   -1.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1171   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3412    1.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9822    2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5252   -1.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6181   -0.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2258    1.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9036   -1.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1891   -1.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0862    0.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7272    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2397   -1.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3326    0.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2793    0.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0243   -0.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1891   -0.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6383    0.3107    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9203    1.1939    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4188    0.9457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383    0.4028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0243   -1.3671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5092   -0.6997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5252    0.1252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0862   -0.2102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2397   -0.2872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9036    0.1252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  8  2  0  0  0  0
 12 11  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  2  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 13  2  0  0  0  0
 17 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 10  1  0  0  0  0
 22 16  2  0  0  0  0
 23 10  2  0  0  0  0
 24 15  2  0  0  0  0
 25 18  2  0  0  0  0
 25 24  1  0  0  0  0
 26 19  2  0  0  0  0
 27  1  1  0  0  0  0
 27 16  1  0  0  0  0
 27 23  1  0  0  0  0
 28 15  1  0  0  0  0
 28 18  1  0  0  0  0
 28 26  1  0  0  0  0
 29  9  1  0  0  0  0
 29 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13993

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1N=CN=C1COC1=NN2C(C=C1C1CCC1)=NN=C2C1=C(F)C=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C19H17F2N7O/c1-27-16(22-10-23-27)9-29-19-12(11-4-2-5-11)8-15-24-25-18(28(15)26-19)17-13(20)6-3-7-14(17)21/h3,6-8,10-11H,2,4-5,9H2,1H3

> <INCHI_KEY>
GOIFCXRIFSYPFG-UHFFFAOYSA-N

> <FORMULA>
C19H17F2N7O

> <MOLECULAR_WEIGHT>
397.39

> <EXACT_MASS>
397.146264521

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
38.75722705239335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-({[7-cyclobutyl-3-(2,6-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy}methyl)-1-methyl-1H-1,2,4-triazole

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
3.204313245333333

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.2014510834167322

> <JCHEM_POLAR_SURFACE_AREA>
83.02

> <JCHEM_REFRACTIVITY>
135.3076

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({[7-cyclobutyl-3-(2,6-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy}methyl)-1-methyl-1,2,4-triazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13993

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
MRK-409

$$$$