
 CHEMBL3970177

 48 51  0  0  0  0  0  0  0  0999 V2000
   -1.0971    0.2485   -0.5682 C   0  0  0  0  0
   -2.3960   -0.5630   -0.6114 C   0  0  0  0  0
   -2.1720   -1.9527   -1.2078 C   0  0  0  0  0
   -1.0887   -2.6288   -0.4952 N   0  0  0  0  0
    0.1883   -1.9203   -0.5780 C   0  0  0  0  0
    0.0466   -0.5432    0.0731 C   0  0  0  0  0
   -1.3834   -3.7963    0.2110 C   0  0  0  0  0
   -2.4792   -4.3524    0.1283 O   0  0  0  0  0
   -0.3887   -4.4417    1.1116 C   0  0  0  0  0
   -0.3763   -5.8404    1.1884 C   0  0  0  0  0
    0.4689   -6.5299    2.0488 C   0  0  0  0  0
    1.3788   -5.8085    2.8625 C   0  0  0  0  0
    1.3546   -4.3957    2.7765 C   0  0  0  0  0
    0.4458   -3.7242    1.9588 C   0  0  0  0  0
    2.2561   -6.5501    3.7113 C   0  0  0  0  0
    2.1371   -7.9455    3.7222 C   0  0  0  0  0
    1.2029   -8.5469    2.8995 C   0  0  0  0  0
    0.3802   -7.8659    2.0624 N   0  0  0  0  0
    1.0673  -10.0397    2.8989 C   0  0  0  0  0
    1.7770  -10.7655    3.5828 O   0  0  0  0  0
    0.0929  -10.5385    2.0798 N   0  0  0  0  0
    3.3057   -5.9327    4.5592 C   0  0  0  0  0
    3.0180   -4.9173    5.4896 C   0  0  0  0  0
    4.0331   -4.3169    6.2415 C   0  0  0  0  0
    5.3416   -4.7583    6.1038 C   0  0  0  0  0
    5.6551   -5.7882    5.2296 C   0  0  0  0  0
    4.6437   -6.3664    4.4576 C   0  0  0  0  0
    6.3126   -4.1851    6.8257 F   0  0  0  0  0
   -0.8117    0.5307   -1.5883 H   0  0  0  0  0
   -1.2612    1.1784   -0.0123 H   0  0  0  0  0
   -3.1512   -0.0233   -1.1935 H   0  0  0  0  0
   -2.7855   -0.6669    0.4088 H   0  0  0  0  0
   -3.1037   -2.5244   -1.1706 H   0  0  0  0  0
   -1.8804   -1.8744   -2.2624 H   0  0  0  0  0
    1.0091   -2.4897   -0.1425 H   0  0  0  0  0
    0.4324   -1.8064   -1.6415 H   0  0  0  0  0
   -0.1651   -0.6529    1.1436 H   0  0  0  0  0
    0.9845    0.0153   -0.0166 H   0  0  0  0  0
   -1.0658   -6.4121    0.5678 H   0  0  0  0  0
    2.0331   -3.7840    3.3646 H   0  0  0  0  0
    0.4029   -2.6430    2.0109 H   0  0  0  0  0
    2.7609   -8.5611    4.3640 H   0  0  0  0  0
   -0.4783   -9.9027    1.5345 H   0  0  0  0  0
   -0.0620  -11.5347    2.0326 H   0  0  0  0  0
    1.9944   -4.5754    5.6331 H   0  0  0  0  0
    3.8086   -3.5124    6.9345 H   0  0  0  0  0
    6.6811   -6.1325    5.1470 H   0  0  0  0  0
    4.9132   -7.1620    3.7639 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 11 12  2  0  0  0
 11 18  1  0  0  0
 12 15  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 40  1  0  0  0
 14 41  1  0  0  0
 15 16  2  0  0  0
 15 22  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 43  1  0  0  0
 21 44  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 45  1  0  0  0
 24 25  2  0  0  0
 24 46  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 47  1  0  0  0
 27 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3970177

>  <PubChem CID>
71566202

>  <Formula>
C22H20FN3O2

>  <Molecular Weight>
377.419000

>  <IUPAC Name>
4-(4-fluorophenyl)-7-(piperidine-1-carbonyl)quinoline-2-carboxamide

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CCN(CC1)C(=O)C2=CC3=C(C=C2)C(=CC(=N3)C(=O)N)C4=CC=C(C=C4)F

>  <Isomeric SMILES>
C1CCN(CC1)C(=O)C2=CC3=C(C=C2)C(=CC(=N3)C(=O)N)C4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C22H20FN3O2/c23-16-7-4-14(5-8-16)18-13-20(21(24)27)25-19-12-15(6-9-17(18)19)22(28)26-10-2-1-3-11-26/h4-9,12-13H,1-3,10-11H2,(H2,24,27)

>  <InChI Key>
AIEXJBMFNJWAKC-UHFFFAOYSA-N

