
 CHEMBL1201919

 52 51  0  0  0  0  0  0  0  0999 V2000
    4.0096   -0.3911    0.9385 C   0  0  0  0  0
    4.2214    0.8449    1.7937 C   0  0  0  0  0
    3.9144    2.0392    1.0603 O   0  0  0  0  0
    4.8861    2.4872    0.2120 C   0  0  0  0  0
    5.9535    1.9212    0.0065 O   0  0  0  0  0
    4.4467    3.7993   -0.4533 C   0  0  0  0  0
    4.6464    3.7222   -1.9748 C   0  0  0  0  0
    4.1567    4.9967   -2.6572 C   0  0  0  0  0
    4.7499    6.2378   -2.0000 C   0  0  0  0  0
    4.5427    6.2123   -0.4841 C   0  0  0  0  0
    5.0693    5.0012    0.1742 N   0  0  0  0  0
    6.5466    4.9580    0.1900 C   0  0  0  0  0
    7.1069    6.1164    0.9100 C   0  0  0  0  0
    7.5105    7.0765    1.5081 C   0  0  0  0  0
    7.9386    8.2525    2.2768 C   0  0  0  0  0
    8.4604    9.3049    1.4113 N   0  0  0  0  0
    7.4787   10.1131    0.6996 C   0  0  0  0  0
    9.8352    9.4166    1.2735 C   0  0  0  0  0
   10.6275    8.6818    1.8639 O   0  0  0  0  0
   10.3572   10.5076    0.3735 C   0  0  0  0  0
   -0.5057    0.7535   -0.9567 C   0  0  0  0  0
   -0.3558   -0.4033   -1.2916 O   0  0  0  0  0
   -1.5502    1.2492    0.0753 C   0  0  0  0  0
   -1.6438    2.4351    0.3475 O   0  0  0  0  0
   -2.3073    0.3009    0.6229 O   0  0  0  0  0
    0.2116    1.8008   -1.4234 O   0  0  0  0  0
    4.1009   -1.2982    1.5431 H   0  0  0  0  0
    4.7470   -0.4427    0.1316 H   0  0  0  0  0
    3.0213   -0.3741    0.4681 H   0  0  0  0  0
    5.2385    0.8874    2.2000 H   0  0  0  0  0
    3.5352    0.8165    2.6467 H   0  0  0  0  0
    3.3632    3.8744   -0.2793 H   0  0  0  0  0
    4.0981    2.8621   -2.3787 H   0  0  0  0  0
    5.7017    3.5535   -2.2212 H   0  0  0  0  0
    4.4116    4.9765   -3.7223 H   0  0  0  0  0
    3.0624    5.0440   -2.5914 H   0  0  0  0  0
    5.8177    6.3093   -2.2382 H   0  0  0  0  0
    4.2767    7.1341   -2.4172 H   0  0  0  0  0
    4.9591    7.1243   -0.0417 H   0  0  0  0  0
    3.4672    6.2733   -0.2721 H   0  0  0  0  0
    6.9717    4.9071   -0.8177 H   0  0  0  0  0
    6.8923    4.0709    0.7294 H   0  0  0  0  0
    8.6918    7.9566    3.0153 H   0  0  0  0  0
    7.0938    8.6656    2.8393 H   0  0  0  0  0
    6.8152   10.5826    1.4316 H   0  0  0  0  0
    6.8922    9.4671    0.0397 H   0  0  0  0  0
    7.9340   10.8997    0.0969 H   0  0  0  0  0
   10.0116   10.3543   -0.6518 H   0  0  0  0  0
   11.4515   10.4801    0.3707 H   0  0  0  0  0
   10.0450   11.4861    0.7480 H   0  0  0  0  0
   -2.9082    0.7545    1.2477 H   0  0  0  0  0
   -0.1052    2.6327   -1.0017 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 12 42  1  0  0  0
 13 14  3  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 16 18  1  0  0  0
 16 17  1  0  0  0
 17 45  1  0  0  0
 17 46  1  0  0  0
 17 47  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 48  1  0  0  0
 20 49  1  0  0  0
 20 50  1  0  0  0
 21 26  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 51  1  0  0  0
 26 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1201919

>  <PubChem CID>
14896496

>  <Formula>
C17H26N2O7

>  <Molecular Weight>
370.402000

>  <IUPAC Name>
ethyl 1-[4-[acetyl(methyl)amino]but-2-ynyl]piperidine-2-carboxylate;oxalic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCOC(=O)C1CCCCN1CC#CCN(C)C(=O)C.C(=O)(C(=O)O)O

>  <Isomeric SMILES>
CCOC(=O)C1CCCCN1CC#CCN(C)C(=O)C.C(=O)(C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C15H24N2O3.C2H2O4/c1-4-20-15(19)14-9-5-6-11-17(14)12-8-7-10-16(3)13(2)18;3-1(4)2(5)6/h14H,4-6,9-12H2,1-3H3;(H,3,4)(H,5,6)

>  <InChI Key>
DTXAWFOZQVAHJB-UHFFFAOYSA-N

