
 CHEMBL1201917

 50 49  0  0  0  0  0  0  0  0999 V2000
    2.2938    1.5092    1.7229 C   0  0  0  0  0
    3.5116    0.7652    2.2152 C   0  0  0  0  0
    3.5119    0.2740    3.3449 O   0  0  0  0  0
    4.5853    0.6471    1.3450 N   0  0  0  0  0
    5.8034    0.0010    1.8067 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
    4.8511    5.9784   -0.2363 N   0  0  0  0  0
    5.2247    7.3853   -0.0479 C   0  0  0  0  0
    5.9698    8.0136   -1.2325 C   0  0  0  0  0
    5.2377    7.8176   -2.5729 C   0  0  0  0  0
    4.9198    6.3257   -2.7316 C   0  0  0  0  0
    4.1610    5.7770   -1.5220 C   0  0  0  0  0
    3.9912    8.7310   -2.6693 C   0  0  0  0  0
    3.2429    8.6568   -3.9987 C   0  0  0  0  0
    4.1159    8.9822   -5.0694 O   0  0  0  0  0
   -0.3953   -0.4165   -1.1470 C   0  0  0  0  0
   -0.7787   -1.5017   -0.7576 O   0  0  0  0  0
   -1.1593    0.9307   -0.9678 C   0  0  0  0  0
   -0.7924    2.0073   -1.3967 O   0  0  0  0  0
   -2.2947    0.7902   -0.2704 O   0  0  0  0  0
    0.7701   -0.2720   -1.7948 O   0  0  0  0  0
    1.8157    0.9532    0.9127 H   0  0  0  0  0
    2.5592    2.5170    1.3962 H   0  0  0  0  0
    1.5741    1.6026    2.5424 H   0  0  0  0  0
    5.7239   -0.3465    2.8398 H   0  0  0  0  0
    6.6337    0.7099    1.7386 H   0  0  0  0  0
    6.0066   -0.8603    1.1630 H   0  0  0  0  0
    3.6125    1.1662   -0.4367 H   0  0  0  0  0
    5.2471    0.5700   -0.6266 H   0  0  0  0  0
    6.7661    5.1855   -0.7473 H   0  0  0  0  0
    6.4218    5.2667    0.9791 H   0  0  0  0  0
    5.8215    7.5042    0.8648 H   0  0  0  0  0
    4.3070    7.9565    0.1400 H   0  0  0  0  0
    6.1241    9.0822   -1.0410 H   0  0  0  0  0
    6.9691    7.5661   -1.3056 H   0  0  0  0  0
    5.9270    8.1090   -3.3757 H   0  0  0  0  0
    4.3449    6.1393   -3.6443 H   0  0  0  0  0
    5.8587    5.7709   -2.8563 H   0  0  0  0  0
    3.1788    6.2618   -1.4593 H   0  0  0  0  0
    3.9253    4.7215   -1.6969 H   0  0  0  0  0
    4.3246    9.7672   -2.5273 H   0  0  0  0  0
    3.2823    8.5172   -1.8626 H   0  0  0  0  0
    2.4165    9.3754   -3.9976 H   0  0  0  0  0
    2.8229    7.6619   -4.1723 H   0  0  0  0  0
    3.5853    8.9674   -5.8845 H   0  0  0  0  0
   -2.6729    1.6913   -0.2221 H   0  0  0  0  0
    1.1205   -1.1845   -1.8532 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  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 28  1  0  0  0
  5 29  1  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  6 32  1  0  0  0
  7  8  3  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
  9 34  1  0  0  0
 10 15  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 13 39  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 14 41  1  0  0  0
 15 42  1  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 17 47  1  0  0  0
 18 48  1  0  0  0
 19 24  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 49  1  0  0  0
 24 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1201917

>  <PubChem CID>
14896507

>  <Formula>
C16H26N2O6

>  <Molecular Weight>
342.392000

>  <IUPAC Name>
N-[4-[4-(2-hydroxyethyl)piperidin-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)CCO.C(=O)(C(=O)O)O

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

>  <InChI Std. ID>
InChI=1S/C14H24N2O2.C2H2O4/c1-13(18)15(2)8-3-4-9-16-10-5-14(6-11-16)7-12-17;3-1(4)2(5)6/h14,17H,5-12H2,1-2H3;(H,3,4)(H,5,6)

>  <InChI Key>
GLQVFRDQKUYQOQ-UHFFFAOYSA-N

