
 CHEMBL2431164

 42 43  0  0  0  0  0  0  0  0999 V2000
    3.2345    3.6568    1.4848 C   0  0  0  0  0
    2.9029    4.4685    0.2211 C   0  0  0  0  0
    1.3821    4.7077    0.1804 C   0  0  0  0  0
    3.6149    5.8301    0.2932 C   0  0  0  0  0
    3.3100    3.7080   -1.0657 C   0  0  0  0  0
    4.7243    3.4152   -1.1510 N   0  0  0  0  0
    5.2721    2.2143   -0.7536 C   0  0  0  0  0
    4.6193    1.2559   -0.3565 O   0  0  0  0  0
    6.7685    2.1640   -0.8157 C   0  0  0  0  0
    7.3994    3.2697   -1.3085 N   0  0  0  0  0
    8.7547    3.2196   -1.3378 C   0  0  0  0  0
    9.5036    2.1350   -0.8952 C   0  0  0  0  0
    8.8247    1.0245   -0.3964 C   0  0  0  0  0
    7.4330    1.0334   -0.3556 C   0  0  0  0  0
   10.9317    2.1416   -0.9382 C   0  0  0  0  0
   12.1305    2.0862   -0.9472 C   0  0  0  0  0
   13.5553    1.9543   -0.9339 C   0  0  0  0  0
   14.3707    3.0847   -0.9648 C   0  0  0  0  0
   15.7527    2.9267   -0.9423 C   0  0  0  0  0
   16.3341    1.6636   -0.8898 C   0  0  0  0  0
   15.5199    0.5332   -0.8587 C   0  0  0  0  0
   14.1306    0.6792   -0.8807 C   0  0  0  0  0
   16.5391    4.0106   -0.9711 F   0  0  0  0  0
    4.3146    3.5314    1.6141 H   0  0  0  0  0
    2.7796    2.6608    1.4457 H   0  0  0  0  0
    2.8584    4.1573    2.3845 H   0  0  0  0  0
    0.8338    3.7593    0.1496 H   0  0  0  0  0
    1.0956    5.2885   -0.7034 H   0  0  0  0  0
    1.0428    5.2588    1.0649 H   0  0  0  0  0
    4.7023    5.7139    0.3561 H   0  0  0  0  0
    3.2948    6.3958    1.1757 H   0  0  0  0  0
    3.3931    6.4390   -0.5903 H   0  0  0  0  0
    3.0643    4.3052   -1.9517 H   0  0  0  0  0
    2.7500    2.7680   -1.1411 H   0  0  0  0  0
    5.3828    4.1358   -1.4365 H   0  0  0  0  0
    9.2365    4.1081   -1.7386 H   0  0  0  0  0
    9.3690    0.1553   -0.0358 H   0  0  0  0  0
    6.8807    0.1839    0.0337 H   0  0  0  0  0
   13.9506    4.0846   -1.0033 H   0  0  0  0  0
   17.4154    1.5698   -0.8726 H   0  0  0  0  0
   15.9630   -0.4585   -0.8164 H   0  0  0  0  0
   13.5002   -0.2073   -0.8546 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 37  1  0  0  0
 14 38  1  0  0  0
 15 16  3  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 19 20  2  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
 20 40  1  0  0  0
 21 22  2  0  0  0
 21 41  1  0  0  0
 22 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2431164

>  <PubChem CID>
70896663

>  <Formula>
C19H19FN2O

>  <Molecular Weight>
310.372000

>  <IUPAC Name>
N-(2,2-dimethylpropyl)-5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxamide

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C)(C)CNC(=O)C1=NC=C(C=C1)C#CC2=CC(=CC=C2)F

>  <Isomeric SMILES>
CC(C)(C)CNC(=O)C1=NC=C(C=C1)C#CC2=CC(=CC=C2)F

>  <InChI Std. ID>
InChI=1S/C19H19FN2O/c1-19(2,3)13-22-18(23)17-10-9-15(12-21-17)8-7-14-5-4-6-16(20)11-14/h4-6,9-12H,13H2,1-3H3,(H,22,23)

>  <InChI Key>
APHJWGIEQWXAIN-UHFFFAOYSA-N

