44557636
  -OEChem-10051722523D

 32 34  0     0  0  0  0  0  0999 V2000
    5.3410   -2.1219   -0.7762 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9205    0.4688   -0.1585 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0220    0.6792    1.0065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4753    0.2493    0.2547 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3212    1.8573    0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4396    3.0262    0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9935   -0.1484    0.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4854    1.7543   -0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6834    3.1205   -0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0509   -0.1710   -0.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2377   -1.5108    1.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -1.4509   -0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3290   -2.1378    0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6085    1.9812   -0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3612    1.0500   -0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2516   -0.0608   -0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571   -1.3427   -0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7780   -2.3724   -0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0471   -2.0927    0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3434   -0.7774    0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0106    3.0185    1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0409    3.9426    0.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0254    2.4591   -0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2359    4.0551   -0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2437    3.1592   -1.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7146    0.3913   -1.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5394   -2.0269    1.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5337   -3.1723    0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8641   -1.5518   -0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5072   -3.3909   -0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7809   -2.8795    0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3192   -0.5069    0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4 16  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  8 23  1  0  0  0  0
  9 14  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  2  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  3  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12733

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC1=CN2C=C(CCC#CC3=CC=CC=N3)N=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H12FN3/c17-13-8-9-16-19-15(12-20(16)11-13)7-2-1-5-14-6-3-4-10-18-14/h3-4,6,8-12H,2,7H2

> <INCHI_KEY>
LZXMUJCJAWVHPZ-UHFFFAOYSA-N

> <FORMULA>
C16H12FN3

> <MOLECULAR_WEIGHT>
265.291

> <EXACT_MASS>
265.101525561

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
28.62202719743367

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-{6-fluoroimidazo[1,2-a]pyridin-2-yl}but-1-yn-1-yl)pyridine

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
2.9545519076666666

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.859464799957394

> <JCHEM_PKA_STRONGEST_BASIC>
6.575220306407397

> <JCHEM_POLAR_SURFACE_AREA>
30.19

> <JCHEM_REFRACTIVITY>
73.17020000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-{6-fluoroimidazo[1,2-a]pyridin-2-yl}but-1-yn-1-yl)pyridine

> <JCHEM_VEBER_RULE>
1

$$$$