
 CHEMBL3112601

 52 55  0  0  0  0  0  0  0  0999 V2000
    6.8224    1.7778   -3.2765 C   0  0  0  0  0
    5.9407    1.0004   -2.4721 O   0  0  0  0  0
    4.9456    1.6865   -1.8288 C   0  0  0  0  0
    4.5035    1.2000   -0.5798 C   0  0  0  0  0
    3.4006    1.8440    0.0376 C   0  0  0  0  0
    2.7816    2.9406   -0.5710 C   0  0  0  0  0
    3.2436    3.4154   -1.7937 C   0  0  0  0  0
    4.3141    2.7873   -2.4231 C   0  0  0  0  0
    2.9450    1.2853    1.2072 O   0  0  0  0  0
    2.2289    2.1420    2.0880 C   0  0  0  0  0
    5.1159   -0.0181    0.1252 C   0  0  0  0  0
    4.2762   -1.2839   -0.1621 C   0  0  0  0  0
    5.1088   -2.4985   -0.5315 C   0  0  0  0  0
    6.1709   -2.0936   -1.5309 C   0  0  0  0  0
    7.1377   -1.1404   -0.8721 C   0  0  0  0  0
    8.3463   -1.2328   -1.0761 O   0  0  0  0  0
    6.5731   -0.1891   -0.0405 N   0  0  0  0  0
    7.4579    0.7493    0.6593 C   0  0  0  0  0
    7.4139    0.5831    2.1655 C   0  0  0  0  0
    6.9106    1.6175    2.8882 N   0  0  0  0  0
    6.7862    1.4756    4.2188 C   0  0  0  0  0
    6.2701    2.5240    4.9680 C   0  0  0  0  0
    6.1014    2.4255    6.3522 C   0  0  0  0  0
    6.4550    1.2530    7.0103 C   0  0  0  0  0
    6.9830    0.1876    6.2833 C   0  0  0  0  0
    7.1547    0.2925    4.8914 C   0  0  0  0  0
    7.6854   -0.7552    4.1296 C   0  0  0  0  0
    7.8207   -0.6099    2.7532 C   0  0  0  0  0
    7.7069    1.1687   -3.4864 H   0  0  0  0  0
    7.1540    2.6829   -2.7558 H   0  0  0  0  0
    6.3569    2.0245   -4.2357 H   0  0  0  0  0
    1.9167    3.4247   -0.1298 H   0  0  0  0  0
    2.7504    4.2575   -2.2723 H   0  0  0  0  0
    4.6176    3.1538   -3.3987 H   0  0  0  0  0
    1.2192    2.3327    1.7113 H   0  0  0  0  0
    2.7696    3.0775    2.2655 H   0  0  0  0  0
    2.1308    1.6244    3.0472 H   0  0  0  0  0
    5.0113    0.1542    1.2035 H   0  0  0  0  0
    3.5559   -1.0965   -0.9692 H   0  0  0  0  0
    3.6677   -1.5245    0.7198 H   0  0  0  0  0
    5.5753   -2.9155    0.3696 H   0  0  0  0  0
    4.4628   -3.2767   -0.9527 H   0  0  0  0  0
    6.7256   -2.9813   -1.8539 H   0  0  0  0  0
    5.7387   -1.6241   -2.4200 H   0  0  0  0  0
    7.1596    1.7680    0.3851 H   0  0  0  0  0
    8.4969    0.6318    0.3339 H   0  0  0  0  0
    5.9911    3.4426    4.4579 H   0  0  0  0  0
    5.6937    3.2651    6.9089 H   0  0  0  0  0
    6.3222    1.1685    8.0857 H   0  0  0  0  0
    7.2585   -0.7257    6.8055 H   0  0  0  0  0
    7.9867   -1.6878    4.5998 H   0  0  0  0  0
    8.2168   -1.4197    2.1474 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 11  1  0  0  0
  5  6  2  0  0  0
  5  9  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 34  1  0  0  0
  9 10  1  0  0  0
 10 35  1  0  0  0
 10 36  1  0  0  0
 10 37  1  0  0  0
 11 17  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 14 44  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
 18 46  1  0  0  0
 19 28  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 26  1  0  0  0
 21 22  2  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
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 27 51  1  0  0  0
 28 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3112601

>  <PubChem CID>
69081964

>  <Formula>
C23H24N2O3

>  <Molecular Weight>
376.456000

>  <IUPAC Name>
6-(2,6-dimethoxyphenyl)-1-(quinolin-2-ylmethyl)piperidin-2-one

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=C(C(=CC=C1)OC)C2CCCC(=O)N2CC3=NC4=CC=CC=C4C=C3

>  <Isomeric SMILES>
COC1=C(C(=CC=C1)OC)C2CCCC(=O)N2CC3=NC4=CC=CC=C4C=C3

>  <InChI Std. ID>
InChI=1S/C23H24N2O3/c1-27-20-10-6-11-21(28-2)23(20)19-9-5-12-22(26)25(19)15-17-14-13-16-7-3-4-8-18(16)24-17/h3-4,6-8,10-11,13-14,19H,5,9,12,15H2,1-2H3

>  <InChI Key>
ADMREWYBXXZUMI-UHFFFAOYSA-N

