
 PD 109394

 48 49  0  0  0  0  0  0  0  0999 V2000
    9.2770    6.5492   -7.1653 C   0  0  0  0  0
    8.4324    5.9901   -6.0154 C   0  0  0  0  0
    8.1656    6.9087   -4.8780 N   0  0  0  0  0
    9.4132    7.3816   -4.2441 C   0  0  0  0  0
   10.2838    6.2403   -3.7216 C   0  0  0  0  0
    7.3311    8.0395   -5.3773 C   0  0  0  0  0
    6.6070    8.8710   -4.3110 C   0  0  0  0  0
    5.9402    9.8361   -4.6817 O   0  0  0  0  0
    6.7273    8.4278   -3.0113 N   0  0  0  0  0
    6.1896    9.0435   -1.8781 C   0  0  0  0  0
    5.9741    8.4929   -0.6080 C   0  0  0  0  0
    5.4437    9.5697    0.1683 C   0  0  0  0  0
    5.3136   10.6830   -0.5491 N   0  0  0  0  0
    5.8231   10.3761   -1.7546 N   0  0  0  0  0
    6.0742   11.5051   -2.6227 C   0  0  0  0  0
    5.0183    9.6060    1.5934 C   0  0  0  0  0
    6.2401    7.1534   -0.0872 C   0  0  0  0  0
    6.4458    6.9603    1.1110 O   0  0  0  0  0
    6.3237    5.9600   -0.9521 C   0  0  0  0  0
    7.2934    4.9918   -0.6451 C   0  0  0  0  0
    7.4134    3.8426   -1.4294 C   0  0  0  0  0
    6.5673    3.6533   -2.5185 C   0  0  0  0  0
    5.5789    4.5951   -2.8055 C   0  0  0  0  0
    5.4453    5.7299   -2.0076 C   0  0  0  0  0
    4.4551    6.5879   -2.2855 F   0  0  0  0  0
    9.4106    5.7841   -7.9363 H   0  0  0  0  0
   10.2752    6.8518   -6.8340 H   0  0  0  0  0
    8.7975    7.4100   -7.6426 H   0  0  0  0  0
    8.9064    5.0744   -5.6436 H   0  0  0  0  0
    7.4747    5.6476   -6.4283 H   0  0  0  0  0
    9.1764    8.0088   -3.3789 H   0  0  0  0  0
   10.0003    8.0127   -4.9209 H   0  0  0  0  0
    9.6896    5.5034   -3.1694 H   0  0  0  0  0
   11.0474    6.6294   -3.0412 H   0  0  0  0  0
   10.8036    5.7250   -4.5362 H   0  0  0  0  0
    6.5212    7.6382   -6.0012 H   0  0  0  0  0
    7.9258    8.7293   -5.9841 H   0  0  0  0  0
    7.1029    7.4880   -2.9383 H   0  0  0  0  0
    5.2251   11.6194   -3.2995 H   0  0  0  0  0
    7.0231   11.3654   -3.1442 H   0  0  0  0  0
    6.1583   12.4116   -2.0140 H   0  0  0  0  0
    5.2339   10.5871    2.0330 H   0  0  0  0  0
    5.5335    8.8669    2.2091 H   0  0  0  0  0
    3.9414    9.4306    1.6696 H   0  0  0  0  0
    7.9514    5.1276    0.2123 H   0  0  0  0  0
    8.1652    3.0949   -1.1812 H   0  0  0  0  0
    6.6664    2.7626   -3.1350 H   0  0  0  0  0
    4.9032    4.4479   -3.6422 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  6 37  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
 10 14  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 17  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 15 39  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 16 42  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 21 22  2  0  0  0
 21 46  1  0  0  0
 22 23  1  0  0  0
 22 47  1  0  0  0
 23 24  2  0  0  0
 23 48  1  0  0  0
 24 25  1  0  0  0
M  END

>  <Chemical Name>
PD 109394

>  <PubChem CID>
59750

>  <Formula>
C18H23FN4O2

>  <Molecular Weight>
346.406000

>  <IUPAC Name>
2-(diethylamino)-N-[4-(2-fluorobenzoyl)-2,5-dimethylpyrazol-3-yl]acetamide

>  <XlogP>
2.900

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCN(CC)CC(=O)NC1=C(C(=NN1C)C)C(=O)C2=CC=CC=C2F

>  <Isomeric SMILES>
CCN(CC)CC(=O)NC1=C(C(=NN1C)C)C(=O)C2=CC=CC=C2F

>  <InChI Std. ID>
InChI=1S/C18H23FN4O2/c1-5-23(6-2)11-15(24)20-18-16(12(3)21-22(18)4)17(25)13-9-7-8-10-14(13)19/h7-10H,5-6,11H2,1-4H3,(H,20,24)

>  <InChI Key>
LJVLWBNWPQLYFD-UHFFFAOYSA-N

