
 Ketobemidone

 39 40  0  0  0  0  0  0  0  0999 V2000
    1.0541    0.3487   -0.0276 C   0  0  0  0  0
    2.5613    0.3651    0.1758 C   0  0  0  0  0
    3.2018    1.6631   -0.3128 C   0  0  0  0  0
    2.5019    2.5836   -0.7435 O   0  0  0  0  0
    4.7488    1.8145   -0.1717 C   0  0  0  0  0
    5.4690    0.6822   -0.9506 C   0  0  0  0  0
    5.3227    0.8097   -2.4687 C   0  0  0  0  0
    5.7857    2.0935   -2.9916 N   0  0  0  0  0
    5.1120    3.2078   -2.3223 C   0  0  0  0  0
    5.2084    3.1688   -0.7919 C   0  0  0  0  0
    7.2403    2.2297   -2.9709 C   0  0  0  0  0
    5.0864    1.8289    1.3401 C   0  0  0  0  0
    4.5701    2.8568    2.1585 C   0  0  0  0  0
    4.8606    2.8951    3.5219 C   0  0  0  0  0
    5.6519    1.9210    4.1091 C   0  0  0  0  0
    6.1566    0.8883    3.3259 C   0  0  0  0  0
    5.8738    0.8401    1.9564 C   0  0  0  0  0
    4.3767    3.8876    4.3227 O   0  0  0  0  0
    0.6287   -0.5831    0.3566 H   0  0  0  0  0
    0.8033    0.4264   -1.0901 H   0  0  0  0  0
    0.5752    1.1834    0.4937 H   0  0  0  0  0
    2.9905   -0.4798   -0.3694 H   0  0  0  0  0
    2.7766    0.2452    1.2423 H   0  0  0  0  0
    5.1093   -0.3074   -0.6480 H   0  0  0  0  0
    6.5410    0.6894   -0.7142 H   0  0  0  0  0
    5.8627   -0.0106   -2.9585 H   0  0  0  0  0
    4.2708    0.6704   -2.7494 H   0  0  0  0  0
    5.5112    4.1630   -2.6868 H   0  0  0  0  0
    4.0601    3.2077   -2.6305 H   0  0  0  0  0
    6.2457    3.3754   -0.4940 H   0  0  0  0  0
    4.6160    4.0072   -0.4030 H   0  0  0  0  0
    7.5426    3.1621   -3.4614 H   0  0  0  0  0
    7.7096    1.4165   -3.5363 H   0  0  0  0  0
    7.6636    2.2289   -1.9616 H   0  0  0  0  0
    3.9351    3.6268    1.7280 H   0  0  0  0  0
    5.8719    1.9638    5.1719 H   0  0  0  0  0
    6.7733    0.1179    3.7809 H   0  0  0  0  0
    6.2902    0.0071    1.3967 H   0  0  0  0  0
    3.8501    4.4974    3.7798 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  2 23  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  5 12  1  0  0  0
  6  7  1  0  0  0
  6 24  1  0  0  0
  6 25  1  0  0  0
  7  8  1  0  0  0
  7 26  1  0  0  0
  7 27  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  1  0  0  0
  9 28  1  0  0  0
  9 29  1  0  0  0
 10 30  1  0  0  0
 10 31  1  0  0  0
 11 32  1  0  0  0
 11 33  1  0  0  0
 11 34  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 36  1  0  0  0
 16 17  2  0  0  0
 16 37  1  0  0  0
 17 38  1  0  0  0
 18 39  1  0  0  0
M  END

>  <Chemical Name>
Ketobemidone

>  <PubChem CID>
10101

>  <Formula>
C15H21NO2

>  <Molecular Weight>
247.338000

>  <IUPAC Name>
1-[4-(3-hydroxyphenyl)-1-methylpiperidin-4-yl]propan-1-one

>  <XlogP>
1.000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCC(=O)C1(CCN(CC1)C)C2=CC(=CC=C2)O

>  <Isomeric SMILES>
CCC(=O)C1(CCN(CC1)C)C2=CC(=CC=C2)O

>  <InChI Std. ID>
InChI=1S/C15H21NO2/c1-3-14(18)15(7-9-16(2)10-8-15)12-5-4-6-13(17)11-12/h4-6,11,17H,3,7-10H2,1-2H3

>  <InChI Key>
ALFGKMXHOUSVAD-UHFFFAOYSA-N

