9908684
  -OEChem-10051722433D

 51 54  0     0  0  0  0  0  0999 V2000
   -3.2915   -1.0263    2.1070 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7390    0.3879   -0.3264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6457    1.1173   -0.0655 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5511    0.3324   -0.2289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9219    2.8773    0.2450 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7305    1.7650    0.1224 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511   -2.0348    0.4289 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   -1.7489   -1.7376 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8490   -2.5049    0.0493 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0678    3.1011    0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7124    2.4752    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9297    4.6166    0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7901    2.8514   -1.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9057    2.4939    1.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5497    1.0109   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4345    3.1597    0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6720    2.4799    0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9515    0.7232   -0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5839   -1.0154   -0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3823   -0.6427   -0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9584   -1.5960   -0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2689   -2.0488    1.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5386   -1.4774    0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6432   -1.1272   -1.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610   -3.3354    2.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9557   -2.7968    0.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0603   -2.4467   -1.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7915   -2.3092   -1.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2166   -3.2815   -0.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610    4.8568    1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9211    5.0876    0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782    5.1125   -0.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1519    3.1136   -2.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1360    1.8250   -1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6880    3.4784   -1.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2559    1.4758    0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3492    2.4896    2.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8109    3.0917    1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4882    4.2288    0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0512   -1.2092   -1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0378   -1.4805    0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1794   -1.9231    2.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6337   -1.1793    2.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5260   -0.4891   -2.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6455   -3.4797    1.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2041   -4.2055    2.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2904   -3.3139    3.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0771   -3.4467    1.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2634   -2.8241   -2.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6163   -2.5838   -1.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5412   -4.3089   -0.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5 17  2  0  0  0  0
  6 18  2  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 21  2  0  0  0  0
  8 28  1  0  0  0  0
  9 28  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
 22 25  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 29  1  0  0  0  0
 26 48  1  0  0  0  0
 27 29  2  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12238

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QKIWQBLNTSQOLY-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CCN1N=CN=C1COC1=NN2C(C=C1C(C)(C)C)=NN=C2C1=CC=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C20H22FN7O/c1-5-27-17(22-12-23-27)11-29-19-14(20(2,3)4)10-16-24-25-18(28(16)26-19)13-8-6-7-9-15(13)21/h6-10,12H,5,11H2,1-4H3

> <INCHI_KEY>
QKIWQBLNTSQOLY-UHFFFAOYSA-N

> <FORMULA>
C20H22FN7O

> <MOLECULAR_WEIGHT>
395.442

> <EXACT_MASS>
395.186986519

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
41.308715021083536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.36

> <JCHEM_LOGP>
3.7376236213333343

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.5083669321718962

> <JCHEM_POLAR_SURFACE_AREA>
83.02

> <JCHEM_REFRACTIVITY>
141.51610000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$