
 CHEMBL1201901

 47 46  0  0  0  0  0  0  0  0999 V2000
    2.0820    0.8391   -2.8217 C   0  0  0  0  0
    2.6760    1.1570   -1.4726 C   0  0  0  0  0
    1.9722    1.6571   -0.5918 O   0  0  0  0  0
    4.0114    0.8409   -1.2737 N   0  0  0  0  0
    4.9144    0.4049   -2.3283 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
    4.8347    5.9823   -0.0829 N   0  0  0  0  0
    5.2030    7.3753    0.1831 C   0  0  0  0  0
    5.8302    8.1065   -1.0090 C   0  0  0  0  0
    4.9787    7.9994   -2.2802 C   0  0  0  0  0
    4.6615    6.5209   -2.5406 C   0  0  0  0  0
    4.0364    5.8516   -1.3146 C   0  0  0  0  0
    3.7102    8.8629   -2.1918 C   0  0  0  0  0
    2.9735    8.7959   -3.4066 O   0  0  0  0  0
   -0.1998    0.2200    0.9528 C   0  0  0  0  0
   -0.6580   -0.8963    0.8101 O   0  0  0  0  0
   -0.7612    1.4807    0.2280 C   0  0  0  0  0
   -1.4148    1.5008   -0.7921 O   0  0  0  0  0
   -0.4017    2.6054    0.8862 O   0  0  0  0  0
    0.8222    0.5327    1.7774 O   0  0  0  0  0
    2.6580    1.3145   -3.6193 H   0  0  0  0  0
    1.0605    1.2293   -2.8675 H   0  0  0  0  0
    2.0441   -0.2441   -2.9645 H   0  0  0  0  0
    4.3840   -0.1266   -3.1205 H   0  0  0  0  0
    5.6648   -0.2725   -1.9100 H   0  0  0  0  0
    5.4070    1.2830   -2.7550 H   0  0  0  0  0
    5.4237    0.5035    0.2190 H   0  0  0  0  0
    3.8733    1.0808    0.7974 H   0  0  0  0  0
    6.6839    5.2186   -0.8197 H   0  0  0  0  0
    6.5220    5.2285    0.9350 H   0  0  0  0  0
    5.8767    7.4372    1.0467 H   0  0  0  0  0
    4.2977    7.9115    0.4936 H   0  0  0  0  0
    5.9880    9.1608   -0.7495 H   0  0  0  0  0
    6.8237    7.6845   -1.2084 H   0  0  0  0  0
    5.5666    8.3663   -3.1319 H   0  0  0  0  0
    3.9891    6.4146   -3.3999 H   0  0  0  0  0
    5.5868    5.9972   -2.8121 H   0  0  0  0  0
    3.0487    6.2898   -1.1255 H   0  0  0  0  0
    3.8219    4.8036   -1.5532 H   0  0  0  0  0
    3.9651    9.9118   -2.0087 H   0  0  0  0  0
    3.0437    8.5436   -1.3860 H   0  0  0  0  0
    3.5274    9.1781   -4.1083 H   0  0  0  0  0
   -0.7388    3.3238    0.3080 H   0  0  0  0  0
    1.0510    1.4819    1.6242 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 16  1  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 39  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>
CHEMBL1201901

>  <PubChem CID>
14896505

>  <Formula>
C15H24N2O6

>  <Molecular Weight>
328.365000

>  <IUPAC Name>
N-[4-[4-(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#CCN1CCC(CC1)CO.C(=O)(C(=O)O)O

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

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

>  <InChI Key>
ATGNGLJHBGEHBC-UHFFFAOYSA-N

