
 CHEMBL1201914

 47 46  0  0  0  0  0  0  0  0999 V2000
    2.8724    0.5582   -3.3257 C   0  0  0  0  0
    3.0646    0.8548   -1.8591 C   0  0  0  0  0
    2.0914    1.1629   -1.1644 O   0  0  0  0  0
    4.3567    0.7449   -1.3596 N   0  0  0  0  0
    5.5231    0.4150   -2.1667 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
    4.8533    6.0070    0.0096 N   0  0  0  0  0
    5.2937    7.3922    0.2071 C   0  0  0  0  0
    5.9084    8.0333   -1.0386 C   0  0  0  0  0
    4.9713    7.9300   -2.2379 C   0  0  0  0  0
    4.5258    6.4806   -2.4591 C   0  0  0  0  0
    3.9489    5.9016   -1.1531 C   0  0  0  0  0
    3.5007    6.4057   -3.5966 C   0  0  0  0  0
    3.2063    5.0549   -3.9292 O   0  0  0  0  0
   -0.5448   -0.0964    0.9188 C   0  0  0  0  0
   -0.4173   -1.2721    1.1974 O   0  0  0  0  0
   -1.5450    0.4510   -0.1350 C   0  0  0  0  0
   -1.7211    1.6478   -0.2911 O   0  0  0  0  0
   -2.2151   -0.4814   -0.8148 O   0  0  0  0  0
    0.1023    0.9208    1.5273 O   0  0  0  0  0
    3.5485    1.1666   -3.9323 H   0  0  0  0  0
    1.8474    0.8095   -3.6150 H   0  0  0  0  0
    3.0339   -0.5058   -3.5160 H   0  0  0  0  0
    5.2561   -0.1655   -3.0513 H   0  0  0  0  0
    6.2202   -0.1803   -1.5688 H   0  0  0  0  0
    6.0097    1.3418   -2.4836 H   0  0  0  0  0
    5.3422    0.5312    0.4599 H   0  0  0  0  0
    3.7001    1.1366    0.5985 H   0  0  0  0  0
    6.6364    5.2215   -0.8579 H   0  0  0  0  0
    6.5839    5.2046    0.9006 H   0  0  0  0  0
    5.9990    7.4561    1.0444 H   0  0  0  0  0
    4.4233    7.9865    0.5157 H   0  0  0  0  0
    6.1248    9.0889   -0.8373 H   0  0  0  0  0
    6.8651    7.5543   -1.2768 H   0  0  0  0  0
    4.0943    8.5682   -2.0678 H   0  0  0  0  0
    5.4745    8.3136   -3.1334 H   0  0  0  0  0
    5.3974    5.8787   -2.7483 H   0  0  0  0  0
    3.0254    6.4411   -0.9017 H   0  0  0  0  0
    3.6263    4.8658   -1.3089 H   0  0  0  0  0
    3.8794    6.8971   -4.4991 H   0  0  0  0  0
    2.5625    6.8971   -3.3177 H   0  0  0  0  0
    4.0357    4.6334   -4.2106 H   0  0  0  0  0
   -2.8122    0.0103   -1.4137 H   0  0  0  0  0
   -0.0969    1.7664    1.0636 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  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 27  1  0  0  0
  5 28  1  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  6 31  1  0  0  0
  7  8  3  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
  9 33  1  0  0  0
 10 15  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 13 39  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 40  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 17 45  1  0  0  0
 18 23  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 46  1  0  0  0
 23 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1201914

>  <PubChem CID>
14896500

>  <Formula>
C15H24N2O6

>  <Molecular Weight>
328.365000

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

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

>  <InChI Std. ID>
InChI=1S/C13H22N2O2.C2H2O4/c1-12(17)14(2)7-3-4-8-15-9-5-6-13(10-15)11-16;3-1(4)2(5)6/h13,16H,5-11H2,1-2H3;(H,3,4)(H,5,6)

>  <InChI Key>
BQYVSCCIVJCNRC-UHFFFAOYSA-N

