
 CHEMBL551535

 49 51  0  0  0  0  0  0  0  0999 V2000
    1.1437   -0.8031    0.6508 C   0  0  0  0  0
    2.4561   -0.4942   -0.0851 C   0  0  0  0  0
    2.3219   -0.7171   -1.5921 C   0  0  0  0  0
    2.9883    0.8487    0.2407 N   0  0  0  0  0
    4.3266    1.0058    0.7471 C   0  0  0  0  0
    5.2630   -0.0389    0.8061 C   0  0  0  0  0
    6.5507    0.1665    1.3178 C   0  0  0  0  0
    6.9313    1.4211    1.7749 C   0  0  0  0  0
    6.0281    2.4757    1.7061 C   0  0  0  0  0
    4.7391    2.2740    1.1875 C   0  0  0  0  0
    3.8304    3.4069    1.1071 C   0  0  0  0  0
    2.6199    3.2870    0.5449 C   0  0  0  0  0
    2.1678    1.9662    0.0199 C   0  0  0  0  0
    1.0844    1.9014   -0.5660 O   0  0  0  0  0
    1.7955    4.5350    0.4900 C   0  0  0  0  0
    2.1303    5.5480    1.0988 O   0  0  0  0  0
    0.6721    4.4874   -0.2965 N   0  0  0  0  0
   -0.1994    5.6272   -0.4934 C   0  0  0  0  0
    0.0892    6.3799   -1.8066 C   0  0  0  0  0
   -0.9530    7.4878   -2.0398 C   0  0  0  0  0
   -0.7382    8.6955   -1.1247 C   0  0  0  0  0
    0.6167    9.2298   -1.2497 N   0  0  0  0  0
    1.6275    8.2159   -0.9411 C   0  0  0  0  0
    1.4920    7.0069   -1.8654 C   0  0  0  0  0
    1.2568   -0.6286    1.7265 H   0  0  0  0  0
    0.8658   -1.8532    0.5083 H   0  0  0  0  0
    0.3044   -0.1976    0.2991 H   0  0  0  0  0
    3.1393   -1.2590    0.2860 H   0  0  0  0  0
    1.5575   -0.0760   -2.0405 H   0  0  0  0  0
    2.0452   -1.7560   -1.8019 H   0  0  0  0  0
    3.2704   -0.5123   -2.0998 H   0  0  0  0  0
    5.0521   -1.0356    0.4369 H   0  0  0  0  0
    7.2579   -0.6590    1.3505 H   0  0  0  0  0
    7.9300    1.5814    2.1727 H   0  0  0  0  0
    6.3384    3.4588    2.0542 H   0  0  0  0  0
    4.1774    4.3597    1.4985 H   0  0  0  0  0
    0.4419    3.6044   -0.7532 H   0  0  0  0  0
   -0.1332    6.2880    0.3766 H   0  0  0  0  0
   -1.2188    5.2257   -0.5185 H   0  0  0  0  0
    0.0092    5.6549   -2.6277 H   0  0  0  0  0
   -1.9673    7.0954   -1.9019 H   0  0  0  0  0
   -0.8879    7.8198   -3.0847 H   0  0  0  0  0
   -1.4501    9.4812   -1.4008 H   0  0  0  0  0
   -0.9479    8.4348   -0.0809 H   0  0  0  0  0
    0.7305   10.0131   -0.6064 H   0  0  0  0  0
    2.6205    8.6582   -1.0781 H   0  0  0  0  0
    1.5557    7.9227    0.1113 H   0  0  0  0  0
    1.6869    7.3300   -2.8973 H   0  0  0  0  0
    2.2669    6.2691   -1.6347 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4 13  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  9 10  2  0  0  0
  9 35  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
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 18 39  1  0  0  0
 19 24  1  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 20 42  1  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 21 44  1  0  0  0
 22 23  1  0  0  0
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 23 24  1  0  0  0
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 23 47  1  0  0  0
 24 48  1  0  0  0
 24 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL551535

>  <PubChem CID>
44249186

>  <Formula>
C19H25N3O2

>  <Molecular Weight>
327.428000

>  <IUPAC Name>
2-oxo-N-(piperidin-4-ylmethyl)-1-propan-2-ylquinoline-3-carboxamide

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C)N1C2=CC=CC=C2C=C(C1=O)C(=O)NCC3CCNCC3

>  <Isomeric SMILES>
CC(C)N1C2=CC=CC=C2C=C(C1=O)C(=O)NCC3CCNCC3

>  <InChI Std. ID>
InChI=1S/C19H25N3O2/c1-13(2)22-17-6-4-3-5-15(17)11-16(19(22)24)18(23)21-12-14-7-9-20-10-8-14/h3-6,11,13-14,20H,7-10,12H2,1-2H3,(H,21,23)

>  <InChI Key>
ACIVVYHJZPFQCA-UHFFFAOYSA-N

