
 CHEMBL543206

 50 52  0  0  0  0  0  0  0  0999 V2000
    0.6683   13.3950    3.5633 C   0  0  0  0  0
    1.6882   12.5967    4.2399 N   0  0  0  0  0
    1.5625   12.5206    5.6962 C   0  0  0  0  0
    2.2605   11.5048    3.5769 C   0  0  0  0  0
    1.9193   11.1555    2.2584 C   0  0  0  0  0
    2.5151   10.0734    1.5938 C   0  0  0  0  0
    3.4997    9.3171    2.2265 C   0  0  0  0  0
    3.8648    9.6367    3.5318 C   0  0  0  0  0
    3.2533   10.7158    4.1874 C   0  0  0  0  0
    4.1395    8.2002    1.4782 C   0  0  0  0  0
    3.5047    7.6234    0.5989 O   0  0  0  0  0
    5.5695    7.8269    1.8378 C   0  0  0  0  0
    6.3622    7.2318    0.6547 C   0  0  0  0  0
    6.4995    8.2023   -0.5303 C   0  0  0  0  0
    7.4380    9.3711   -0.2193 C   0  0  0  0  0
    8.7739    8.9622    0.2382 N   0  0  0  0  0
    8.6925    8.0067    1.3520 C   0  0  0  0  0
    7.7714    6.8066    1.1001 C   0  0  0  0  0
    9.6065    8.4999   -0.8782 C   0  0  0  0  0
   11.0496    8.4339   -0.4643 C   0  0  0  0  0
   11.7504    7.1050   -0.3199 C   0  0  0  0  0
   12.0989    8.0135   -1.4637 C   0  0  0  0  0
    1.0352   13.7780    2.6047 H   0  0  0  0  0
    0.4049   14.2766    4.1587 H   0  0  0  0  0
   -0.2461   12.8136    3.4029 H   0  0  0  0  0
    0.9990   13.3733    6.0917 H   0  0  0  0  0
    2.5425   12.5552    6.1830 H   0  0  0  0  0
    1.0342   11.6096    5.9992 H   0  0  0  0  0
    1.1667   11.7121    1.7078 H   0  0  0  0  0
    2.2116    9.8384    0.5756 H   0  0  0  0  0
    4.6174    9.0651    4.0672 H   0  0  0  0  0
    3.5946   10.9392    5.1941 H   0  0  0  0  0
    5.5158    7.0912    2.6494 H   0  0  0  0  0
    6.0826    8.7126    2.2232 H   0  0  0  0  0
    5.8282    6.3379    0.3059 H   0  0  0  0  0
    5.5221    8.5926   -0.8333 H   0  0  0  0  0
    6.8817    7.6486   -1.3976 H   0  0  0  0  0
    7.5174   10.0187   -1.1013 H   0  0  0  0  0
    6.9867   10.0050    0.5536 H   0  0  0  0  0
    9.6870    7.6461    1.6378 H   0  0  0  0  0
    8.3383    8.5517    2.2361 H   0  0  0  0  0
    8.2138    6.1648    0.3281 H   0  0  0  0  0
    7.7116    6.1963    2.0092 H   0  0  0  0  0
    9.5518    9.2302   -1.6951 H   0  0  0  0  0
    9.2632    7.5418   -1.2848 H   0  0  0  0  0
   11.3256    9.2441    0.2031 H   0  0  0  0  0
   11.2000    6.1985   -0.5444 H   0  0  0  0  0
   12.4678    6.9992    0.4855 H   0  0  0  0  0
   13.0548    8.5249   -1.4334 H   0  0  0  0  0
   11.7811    7.7281   -2.4599 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  6  7  2  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 31  1  0  0  0
  9 32  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 33  1  0  0  0
 12 34  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 15 39  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 17 41  1  0  0  0
 18 42  1  0  0  0
 18 43  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 19 45  1  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 21 22  1  0  0  0
 21 47  1  0  0  0
 21 48  1  0  0  0
 22 49  1  0  0  0
 22 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL543206

>  <PubChem CID>
10434462

>  <Formula>
C19H28N2O

>  <Molecular Weight>
300.446000

>  <IUPAC Name>
2-[1-(cyclopropylmethyl)piperidin-4-yl]-1-[4-(dimethylamino)phenyl]ethanone

>  <XlogP>
3.200

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN(C)C1=CC=C(C=C1)C(=O)CC2CCN(CC2)CC3CC3

>  <Isomeric SMILES>
CN(C)C1=CC=C(C=C1)C(=O)CC2CCN(CC2)CC3CC3

>  <InChI Std. ID>
InChI=1S/C19H28N2O/c1-20(2)18-7-5-17(6-8-18)19(22)13-15-9-11-21(12-10-15)14-16-3-4-16/h5-8,15-16H,3-4,9-14H2,1-2H3

>  <InChI Key>
GBIJZZWGZZVKLW-UHFFFAOYSA-N

