
 CHEMBL199226

 49 51  0  0  0  0  0  0  0  0999 V2000
    1.6879    1.3371   -0.7255 C   0  0  0  0  0
    0.5342    1.1916    0.2685 C   0  0  0  0  0
   -0.3291    0.0436   -0.0544 N   0  0  0  0  0
    0.4355   -1.2111   -0.0661 C   0  0  0  0  0
    1.5644   -1.1535   -1.0968 C   0  0  0  0  0
    2.5048    0.0438   -0.8678 C   0  0  0  0  0
    3.5556    0.2182   -1.9742 C   0  0  0  0  0
    3.2640   -0.0183   -3.3298 C   0  0  0  0  0
    4.2395    0.1445   -4.3206 C   0  0  0  0  0
    5.5187    0.5663   -3.9740 C   0  0  0  0  0
    5.8284    0.8379   -2.6472 C   0  0  0  0  0
    4.8533    0.6698   -1.6592 C   0  0  0  0  0
    6.7174    0.7582   -5.1926 Cl  0  0  0  0  0
    3.2258   -0.2013    0.3543 O   0  0  0  0  0
   -1.4601   -0.0070    0.8941 C   0  0  0  0  0
   -2.5854   -0.9717    0.4879 C   0  0  0  0  0
   -3.1595   -0.7211   -0.9096 C   0  0  0  0  0
   -3.9679    0.5629   -1.0099 C   0  0  0  0  0
   -4.1914    1.2780   -0.0343 O   0  0  0  0  0
   -4.5418    0.9446   -2.3376 C   0  0  0  0  0
   -5.2055    2.1746   -2.4492 C   0  0  0  0  0
   -5.7821    2.5617   -3.6602 C   0  0  0  0  0
   -5.7017    1.7219   -4.7692 C   0  0  0  0  0
   -5.0413    0.4982   -4.6694 C   0  0  0  0  0
   -4.4606    0.1086   -3.4589 C   0  0  0  0  0
    1.2768    1.6350   -1.6992 H   0  0  0  0  0
    2.3320    2.1581   -0.3852 H   0  0  0  0  0
   -0.0537    2.1174    0.2302 H   0  0  0  0  0
    0.9241    1.1090    1.2913 H   0  0  0  0  0
    0.8332   -1.4423    0.9295 H   0  0  0  0  0
   -0.2115   -2.0479   -0.3505 H   0  0  0  0  0
    2.1309   -2.0922   -1.0511 H   0  0  0  0  0
    1.0954   -1.1095   -2.0863 H   0  0  0  0  0
    2.2722   -0.3286   -3.6469 H   0  0  0  0  0
    3.9905   -0.0587   -5.3586 H   0  0  0  0  0
    6.8224    1.1764   -2.3687 H   0  0  0  0  0
    5.1196    0.8884   -0.6263 H   0  0  0  0  0
    2.5972   -0.2266    1.0915 H   0  0  0  0  0
   -1.8942    0.9951    0.9901 H   0  0  0  0  0
   -1.1034   -0.2798    1.8962 H   0  0  0  0  0
   -3.3881   -0.8987    1.2326 H   0  0  0  0  0
   -2.2244   -2.0053    0.5398 H   0  0  0  0  0
   -3.8341   -1.5525   -1.1461 H   0  0  0  0  0
   -2.3559   -0.7031   -1.6529 H   0  0  0  0  0
   -5.2802    2.8376   -1.5886 H   0  0  0  0  0
   -6.2971    3.5164   -3.7349 H   0  0  0  0  0
   -6.1558    2.0206   -5.7107 H   0  0  0  0  0
   -4.9826   -0.1565   -5.5361 H   0  0  0  0  0
   -3.9608   -0.8542   -3.4177 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 15  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  5 33  1  0  0  0
  6 14  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 12  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
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 36  1  0  0  0
 12 37  1  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 15 40  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 17 44  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 45  1  0  0  0
 22 23  2  0  0  0
 22 46  1  0  0  0
 23 24  1  0  0  0
 23 47  1  0  0  0
 24 25  2  0  0  0
 24 48  1  0  0  0
 25 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL199226

>  <PubChem CID>
11696150

>  <Formula>
C21H24ClNO2

>  <Molecular Weight>
357.878000

>  <IUPAC Name>
4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-phenylbutan-1-one

>  <XlogP>
3.100

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(=O)C3=CC=CC=C3

>  <Isomeric SMILES>
C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(=O)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C21H24ClNO2/c22-19-10-8-18(9-11-19)21(25)12-15-23(16-13-21)14-4-7-20(24)17-5-2-1-3-6-17/h1-3,5-6,8-11,25H,4,7,12-16H2

>  <InChI Key>
XMYBCDHWKUBJDW-UHFFFAOYSA-N

