
 CHEMBL59896

 50 53  0  0  0  0  0  0  0  0999 V2000
    5.3898    1.9871   -6.4884 C   0  0  0  0  0
    5.6416    1.1515   -5.2683 C   0  0  0  0  0
    6.9435    0.7716   -4.9185 C   0  0  0  0  0
    7.1759    0.0154   -3.7654 C   0  0  0  0  0
    6.1044   -0.3999   -2.9701 C   0  0  0  0  0
    4.8094    0.0279   -3.2858 C   0  0  0  0  0
    4.5800    0.8011   -4.4259 C   0  0  0  0  0
    6.2888   -1.2008   -1.7332 C   0  0  0  0  0
    5.6404   -0.8588   -0.7416 O   0  0  0  0  0
    7.1366   -2.3103   -1.7119 N   0  0  0  0  0
    7.3485   -2.9385   -0.4147 C   0  0  0  0  0
    8.4446   -3.9960   -0.4311 C   0  0  0  0  0
    9.6710   -3.5391   -1.2395 C   0  0  0  0  0
    9.2678   -3.1116   -2.6772 C   0  0  0  0  0
    7.7525   -2.9690   -2.8571 C   0  0  0  0  0
   10.5240   -2.5922   -0.4563 N   0  0  0  0  0
   10.3604   -1.2046   -0.5882 C   0  0  0  0  0
    9.5554   -0.6562   -1.3392 O   0  0  0  0  0
   11.3433   -0.3408    0.1623 C   0  0  0  0  0
   11.4670   -0.8038    1.5890 C   0  0  0  0  0
   11.8453   -2.2539    1.6030 C   0  0  0  0  0
   12.6171   -2.7417    2.6714 C   0  0  0  0  0
   12.9270   -4.0936    2.7573 C   0  0  0  0  0
   12.4549   -4.9640    1.7848 C   0  0  0  0  0
   11.6743   -4.4840    0.7258 C   0  0  0  0  0
   11.3549   -3.1211    0.6084 C   0  0  0  0  0
    6.1792    1.8436   -7.2335 H   0  0  0  0  0
    5.3489    3.0464   -6.2173 H   0  0  0  0  0
    4.4434    1.7030   -6.9609 H   0  0  0  0  0
    7.7884    1.0706   -5.5350 H   0  0  0  0  0
    8.1967   -0.2326   -3.4873 H   0  0  0  0  0
    3.9785   -0.2311   -2.6329 H   0  0  0  0  0
    3.5679    1.1318   -4.6474 H   0  0  0  0  0
    6.4016   -3.3934   -0.0996 H   0  0  0  0  0
    7.5885   -2.1563    0.3153 H   0  0  0  0  0
    8.7084   -4.2676    0.5969 H   0  0  0  0  0
    8.0488   -4.9113   -0.8921 H   0  0  0  0  0
   10.2931   -4.4190   -1.4234 H   0  0  0  0  0
    9.7908   -2.2101   -3.0073 H   0  0  0  0  0
    9.6025   -3.8868   -3.3805 H   0  0  0  0  0
    7.5203   -2.4818   -3.8046 H   0  0  0  0  0
    7.2947   -3.9644   -2.9295 H   0  0  0  0  0
   10.9923    0.6973    0.1438 H   0  0  0  0  0
   12.3044   -0.3791   -0.3643 H   0  0  0  0  0
   10.5183   -0.6806    2.1252 H   0  0  0  0  0
   12.2243   -0.1979    2.0999 H   0  0  0  0  0
   12.9732   -2.0661    3.4468 H   0  0  0  0  0
   13.5262   -4.4666    3.5838 H   0  0  0  0  0
   12.6875   -6.0244    1.8478 H   0  0  0  0  0
   11.3430   -5.2252    0.0085 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  4  5  2  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 32  1  0  0  0
  7 33  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 15  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 16 26  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 43  1  0  0  0
 19 44  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 20 46  1  0  0  0
 21 22  2  0  0  0
 21 26  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
 24 49  1  0  0  0
 25 26  2  0  0  0
 25 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL59896

>  <PubChem CID>
14969517

>  <Formula>
C22H24N2O2

>  <Molecular Weight>
348.446000

>  <IUPAC Name>
1-[1-(4-methylbenzoyl)piperidin-4-yl]-3,4-dihydroquinolin-2-one

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1=CC=C(C=C1)C(=O)N2CCC(CC2)N3C(=O)CCC4=CC=CC=C43

>  <Isomeric SMILES>
CC1=CC=C(C=C1)C(=O)N2CCC(CC2)N3C(=O)CCC4=CC=CC=C43

>  <InChI Std. ID>
InChI=1S/C22H24N2O2/c1-16-6-8-18(9-7-16)22(26)23-14-12-19(13-15-23)24-20-5-3-2-4-17(20)10-11-21(24)25/h2-9,19H,10-15H2,1H3

>  <InChI Key>
BNGBTYYUQJPHME-UHFFFAOYSA-N

