
 CHEMBL3936050

 59 63  0  0  0  0  0  0  0  0999 V2000
    2.9510   -1.0127   -7.9508 C   0  0  0  0  0
    4.2420   -1.2968   -7.2877 C   0  0  0  0  0
    5.0462   -0.4326   -6.5783 C   0  0  0  0  0
    6.1362   -1.1602   -6.2013 N   0  0  0  0  0
    5.9424   -2.4334   -6.6713 C   0  0  0  0  0
    4.8110   -2.5432   -7.3321 N   0  0  0  0  0
    7.3288   -0.7263   -5.4762 C   0  0  0  0  0
    7.8495    0.6652   -5.8578 C   0  0  0  0  0
    7.1251    1.8016   -5.1369 C   0  0  0  0  0
    7.0139    1.6331   -3.6844 N   0  0  0  0  0
    6.4503    0.3267   -3.3315 C   0  0  0  0  0
    7.1825   -0.8606   -3.9559 C   0  0  0  0  0
    8.2345    1.9650   -2.9342 C   0  0  0  0  0
    8.6550    3.4024   -3.1696 C   0  0  0  0  0
    9.7193    3.6865   -4.0362 C   0  0  0  0  0
    9.9928    4.9716   -4.4725 C   0  0  0  0  0
    9.2271    6.0567   -3.9818 C   0  0  0  0  0
    8.1813    5.7699   -3.0693 C   0  0  0  0  0
    7.8953    4.4616   -2.6744 C   0  0  0  0  0
    9.5336    7.3579   -4.4792 C   0  0  0  0  0
   10.5400    7.4810   -5.4471 C   0  0  0  0  0
   11.1923    6.3419   -5.8793 C   0  0  0  0  0
   10.9490    5.0985   -5.3975 N   0  0  0  0  0
   12.1858    6.4288   -6.9952 C   0  0  0  0  0
   12.5346    7.4921   -7.4910 O   0  0  0  0  0
   12.6561    5.2266   -7.4519 N   0  0  0  0  0
    8.8210    8.5814   -4.0543 C   0  0  0  0  0
    8.8285    9.0030   -2.7124 C   0  0  0  0  0
    8.1630   10.1686   -2.3226 C   0  0  0  0  0
    7.5012   10.9320   -3.2752 C   0  0  0  0  0
    7.4876   10.5505   -4.6096 C   0  0  0  0  0
    8.1420    9.3784   -4.9965 C   0  0  0  0  0
    6.8705   12.0529   -2.9022 F   0  0  0  0  0
    2.4713   -0.1313   -7.5118 H   0  0  0  0  0
    2.2658   -1.8586   -7.8474 H   0  0  0  0  0
    3.1089   -0.8188   -9.0161 H   0  0  0  0  0
    4.8977    0.6085   -6.3501 H   0  0  0  0  0
    6.6503   -3.2347   -6.5095 H   0  0  0  0  0
    8.1040   -1.4407   -5.7914 H   0  0  0  0  0
    7.7901    0.8179   -6.9421 H   0  0  0  0  0
    8.9158    0.7166   -5.5987 H   0  0  0  0  0
    7.5992    2.7493   -5.4101 H   0  0  0  0  0
    6.1143    1.9250   -5.5277 H   0  0  0  0  0
    6.4235    0.2065   -2.2413 H   0  0  0  0  0
    5.3999    0.3061   -3.6472 H   0  0  0  0  0
    8.1839   -0.9348   -3.5117 H   0  0  0  0  0
    6.6617   -1.7904   -3.6966 H   0  0  0  0  0
    9.0589    1.2839   -3.1778 H   0  0  0  0  0
    8.0519    1.8531   -1.8571 H   0  0  0  0  0
   10.3033    2.8671   -4.4508 H   0  0  0  0  0
    7.5352    6.5616   -2.6962 H   0  0  0  0  0
    7.0402    4.2680   -2.0292 H   0  0  0  0  0
   10.7973    8.4463   -5.8748 H   0  0  0  0  0
   12.3105    4.3672   -7.0399 H   0  0  0  0  0
   13.2895    5.2037   -8.2374 H   0  0  0  0  0
    9.3578    8.4229   -1.9585 H   0  0  0  0  0
    8.1630   10.4869   -1.2851 H   0  0  0  0  0
    6.9716   11.1651   -5.3405 H   0  0  0  0  0
    8.1196    9.0896   -6.0462 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 11 45  1  0  0  0
 12 46  1  0  0  0
 12 47  1  0  0  0
 13 14  1  0  0  0
 13 48  1  0  0  0
 13 49  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 50  1  0  0  0
 16 17  2  0  0  0
 16 23  1  0  0  0
 17 20  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 51  1  0  0  0
 19 52  1  0  0  0
 20 21  2  0  0  0
 20 27  1  0  0  0
 21 22  1  0  0  0
 21 53  1  0  0  0
 22 23  2  0  0  0
 22 24  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 54  1  0  0  0
 26 55  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 56  1  0  0  0
 29 30  2  0  0  0
 29 57  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  2  0  0  0
 31 58  1  0  0  0
 32 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3936050

>  <PubChem CID>
89554950

>  <Formula>
C26H26FN5O

>  <Molecular Weight>
443.526000

>  <IUPAC Name>
4-(4-fluorophenyl)-7-[[4-(4-methylimidazol-1-yl)piperidin-1-yl]methyl]quinoline-2-carboxamide

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CN(C=N1)C2CCN(CC2)CC3=CC4=C(C=C3)C(=CC(=N4)C(=O)N)C5=CC=C(C=C5)F

>  <Isomeric SMILES>
CC1=CN(C=N1)C2CCN(CC2)CC3=CC4=C(C=C3)C(=CC(=N4)C(=O)N)C5=CC=C(C=C5)F

>  <InChI Std. ID>
InChI=1S/C26H26FN5O/c1-17-14-32(16-29-17)21-8-10-31(11-9-21)15-18-2-7-22-23(19-3-5-20(27)6-4-19)13-25(26(28)33)30-24(22)12-18/h2-7,12-14,16,21H,8-11,15H2,1H3,(H2,28,33)

>  <InChI Key>
AXPVOPNKHPVYOZ-UHFFFAOYSA-N

