46911863
  -OEChem-10051722593D

 41 45  0     0  0  0  0  0  0999 V2000
    1.5946   -2.6407    2.2274 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2081   -0.9990    2.2782 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9963   -1.8526   -0.1415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5574   -0.6667    0.2024 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3907   -3.5477   -0.2236 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6384   -3.7903   -1.1109 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9094    2.8229    0.6718 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9461    1.6449   -0.9406 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9082    2.5614   -0.1885 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0215   -1.6921    1.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1600   -2.3869    0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0487   -0.8054    0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4657   -2.7681   -1.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7553    0.5300    0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6642   -0.4043   -0.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7208    1.3697   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3049   -1.3064    0.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9983    0.8678   -0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3728    0.8708   -0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6733   -2.4654   -1.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3012   -1.3150   -1.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2645   -0.4714   -0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9639    1.8417    0.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4523    2.7177   -0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5749    1.3675   -0.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4270    3.5210   -0.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6467    2.9407   -1.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9140    4.0560    1.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7747    0.9299    0.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5554   -2.3464    0.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0828   -3.1644   -2.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2298   -1.0561   -1.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2409   -0.8882   -0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1019    1.9174    1.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4815    3.1492   -0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2338    0.9250   -1.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364    4.5652   -1.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4469    3.5196   -1.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0308    4.0962    2.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8206    4.0841    2.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8996    4.8889    0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  6 13  2  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 28  1  0  0  0  0
  8 18  1  0  0  0  0
  8 27  2  0  0  0  0
  9 25  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 19  1  0  0  0  0
 15 21  1  0  0  0  0
 16 18  2  0  0  0  0
 16 24  1  0  0  0  0
 17 22  2  0  0  0  0
 17 30  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 19 25  1  0  0  0  0
 20 21  2  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
 24 26  2  0  0  0  0
 24 35  1  0  0  0  0
 25 36  1  0  0  0  0
 26 27  1  0  0  0  0
 26 37  1  0  0  0  0
 27 38  1  0  0  0  0
 28 39  1  0  0  0  0
 28 40  1  0  0  0  0
 28 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13113

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$