
 CHEMBL1201902

 44 43  0  0  0  0  0  0  0  0999 V2000
    1.9963    0.0114    2.4989 C   0  0  0  0  0
    2.7205    0.2490    1.1978 C   0  0  0  0  0
    2.2035   -0.0860    0.1284 O   0  0  0  0  0
    3.9625    0.8559    1.2578 N   0  0  0  0  0
    4.7593    0.9667    2.4752 C   0  0  0  0  0
    4.6148    1.2094    0.0000 C   0  0  0  0  0
    5.0968    2.5706    0.0000 C   0  0  0  0  0
    5.4941    3.6925    0.0000 C   0  0  0  0  0
    5.9761    5.0536    0.0000 C   0  0  0  0  0
    4.9140    5.9936   -0.4012 N   0  0  0  0  0
    5.3182    7.3945   -0.2272 C   0  0  0  0  0
    6.3049    7.8985   -1.2839 C   0  0  0  0  0
    5.8170    7.6271   -2.7051 C   0  0  0  0  0
    5.3434    6.1868   -2.8763 C   0  0  0  0  0
    4.3890    5.7667   -1.7575 C   0  0  0  0  0
    4.7764    8.5396   -3.0539 O   0  0  0  0  0
   -0.7665   -0.0677   -0.6710 C   0  0  0  0  0
   -0.7026   -0.9266    0.1874 O   0  0  0  0  0
   -2.0336    0.7515   -0.9659 C   0  0  0  0  0
   -2.7282    0.6414   -1.9548 O   0  0  0  0  0
   -2.2948    1.6305    0.0149 O   0  0  0  0  0
    0.2656    0.3467   -1.4170 O   0  0  0  0  0
    2.4262   -0.8516    3.0125 H   0  0  0  0  0
    0.9410   -0.1907    2.2943 H   0  0  0  0  0
    2.0402    0.9010    3.1335 H   0  0  0  0  0
    4.2552    0.5504    3.3483 H   0  0  0  0  0
    4.9831    2.0187    2.6706 H   0  0  0  0  0
    5.6932    0.4140    2.3315 H   0  0  0  0  0
    3.9367    1.0687   -0.8481 H   0  0  0  0  0
    5.4423    0.5046   -0.1421 H   0  0  0  0  0
    6.8560    5.1416   -0.6469 H   0  0  0  0  0
    6.3074    5.3003    1.0163 H   0  0  0  0  0
    5.7394    7.5485    0.7739 H   0  0  0  0  0
    4.4146    8.0174   -0.2543 H   0  0  0  0  0
    6.4521    8.9756   -1.1407 H   0  0  0  0  0
    7.2772    7.4142   -1.1356 H   0  0  0  0  0
    6.6342    7.8213   -3.4082 H   0  0  0  0  0
    4.8287    6.0745   -3.8380 H   0  0  0  0  0
    6.2101    5.5155   -2.8909 H   0  0  0  0  0
    3.4511    6.3288   -1.8555 H   0  0  0  0  0
    4.0930    4.7218   -1.9052 H   0  0  0  0  0
    4.0095    8.3774   -2.4793 H   0  0  0  0  0
   -3.1053    2.0840   -0.2842 H   0  0  0  0  0
    1.0630   -0.0565   -0.9826 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  2  0  0  0
  4  6  1  0  0  0
  4  5  1  0  0  0
  5 26  1  0  0  0
  5 27  1  0  0  0
  5 28  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  6 30  1  0  0  0
  7  8  3  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
  9 32  1  0  0  0
 10 15  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 13 37  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 14 39  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 16 42  1  0  0  0
 17 22  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 43  1  0  0  0
 22 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1201902

>  <PubChem CID>
14896504

>  <Formula>
C14H22N2O6

>  <Molecular Weight>
314.338000

>  <IUPAC Name>
N-[4-(4-hydroxypiperidin-1-yl)but-2-ynyl]-N-methylacetamide;oxalic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(=O)N(C)CC#CCN1CCC(CC1)O.C(=O)(C(=O)O)O

>  <Isomeric SMILES>
CC(=O)N(C)CC#CCN1CCC(CC1)O.C(=O)(C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C12H20N2O2.C2H2O4/c1-11(15)13(2)7-3-4-8-14-9-5-12(16)6-10-14;3-1(4)2(5)6/h12,16H,5-10H2,1-2H3;(H,3,4)(H,5,6)

>  <InChI Key>
JPDAXZIGJWELAY-UHFFFAOYSA-N

