
 CHEMBL1201918

 44 43  0  0  0  0  0  0  0  0999 V2000
    1.8047    0.8954    2.5629 C   0  0  0  0  0
    2.5265    1.1384    1.2605 C   0  0  0  0  0
    1.8908    1.5174    0.2748 O   0  0  0  0  0
    3.8907    0.8827    1.2225 N   0  0  0  0  0
    4.6857    0.5818    2.4026 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
    4.8742    6.0167   -0.1861 N   0  0  0  0  0
    3.7716    5.8806    0.7829 C   0  0  0  0  0
    4.1242    6.3474    2.1964 C   0  0  0  0  0
    4.6001    7.7941    2.1819 C   0  0  0  0  0
    5.7306    7.9889    1.1725 C   0  0  0  0  0
    5.3624    7.4046   -0.2081 C   0  0  0  0  0
    6.0242    9.3806    1.0617 O   0  0  0  0  0
    0.0377   -0.2073   -1.1773 C   0  0  0  0  0
    0.4296   -1.1615   -0.5314 O   0  0  0  0  0
   -1.1806    0.6923   -0.8052 C   0  0  0  0  0
   -1.6028    1.6246   -1.4623 O   0  0  0  0  0
   -1.7855    0.3029    0.3270 O   0  0  0  0  0
    0.6144    0.1561   -2.3323 O   0  0  0  0  0
    2.3771    1.2563    3.4195 H   0  0  0  0  0
    1.5922   -0.1716    2.6669 H   0  0  0  0  0
    0.8589    1.4466    2.5530 H   0  0  0  0  0
    4.1416   -0.0883    3.0727 H   0  0  0  0  0
    4.9066    1.5164    2.9262 H   0  0  0  0  0
    5.6188    0.0900    2.1132 H   0  0  0  0  0
    3.9579    1.0500   -0.8630 H   0  0  0  0  0
    5.4407    0.4979   -0.1107 H   0  0  0  0  0
    6.6941    5.1742   -0.8202 H   0  0  0  0  0
    6.5227    5.2488    0.9295 H   0  0  0  0  0
    3.3851    4.8560    0.8188 H   0  0  0  0  0
    2.9253    6.4781    0.4173 H   0  0  0  0  0
    3.2428    6.2590    2.8420 H   0  0  0  0  0
    4.8983    5.7031    2.6297 H   0  0  0  0  0
    3.7599    8.4559    1.9336 H   0  0  0  0  0
    4.9314    8.0981    3.1818 H   0  0  0  0  0
    6.6377    7.5018    1.5468 H   0  0  0  0  0
    4.5834    8.0347   -0.6597 H   0  0  0  0  0
    6.2158    7.5068   -0.8908 H   0  0  0  0  0
    5.2174    9.8328    0.7586 H   0  0  0  0  0
   -2.5260    0.9358    0.4203 H   0  0  0  0  0
    1.4078   -0.4116   -2.3868 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 37  1  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 16  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>
CHEMBL1201918

>  <PubChem CID>
14896498

>  <Formula>
C14H22N2O6

>  <Molecular Weight>
314.338000

>  <IUPAC Name>
N-[4-(3-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#CCN1CCCC(C1)O.C(=O)(C(=O)O)O

>  <Isomeric SMILES>
CC(=O)N(C)CC#CCN1CCCC(C1)O.C(=O)(C(=O)O)O

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

>  <InChI Key>
QKRAZGPPCHJUFC-UHFFFAOYSA-N

