57654476
  -OEChem-07282214593D

 40 44  0     0  0  0  0  0  0999 V2000
   -0.2222   -1.0383    2.2634 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5558   -2.7198    2.1448 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0247   -1.7683   -0.1723 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5517   -0.5839    0.2263 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3108   -3.4991   -0.3302 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7323   -3.6781   -1.2161 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0230    1.5692   -0.8927 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6227    3.3929    0.6503 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0088   -1.7244    1.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0603   -0.8487    0.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1205   -2.3531    0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5284   -2.6348   -1.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8074    0.5035    0.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7953    1.3326   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2985   -1.3771    0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0546    0.8029   -0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6646   -0.2739   -0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2803   -0.5527   -0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7238   -2.2652   -1.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3181   -1.1107   -1.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3443    0.9996   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5675    2.6970   -0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5634    3.4891   -0.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7627    2.8815   -1.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7263    1.1069   -0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6007    2.0875    0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3121    2.3142    0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2814    3.2510    0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8417    0.9245    0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5173   -2.4304    0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2418   -0.9910   -0.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1408   -2.9078   -2.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2141   -0.7895   -1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6120    3.1499    0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4043    4.5457   -0.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3657    0.2871   -0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5208    2.0518    0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5780    3.4506   -1.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3874    2.4470    0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7475    4.1287    1.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 16  1  0  0  0  0
  7 24  2  0  0  0  0
  8 27  2  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  2  0  0  0  0
 14 22  1  0  0  0  0
 15 18  2  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  2  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  2  0  0  0  0
 22 34  1  0  0  0  0
 23 24  1  0  0  0  0
 23 35  1  0  0  0  0
 24 38  1  0  0  0  0
 25 27  1  0  0  0  0
 25 36  1  0  0  0  0
 26 28  2  0  0  0  0
 26 37  1  0  0  0  0
 27 39  1  0  0  0  0
 28 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16883

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$