
 CHEMBL1202051

 65 64  0  0  0  0  0  0  0  0999 V2000
    2.6340    2.7372   -7.4041 C   0  0  0  0  0
    3.6939    3.7670   -7.1155 C   0  0  0  0  0
    3.7071    4.8586   -7.6747 O   0  0  0  0  0
    4.6133    3.3796   -6.1632 N   0  0  0  0  0
    5.5993    4.3226   -5.6693 C   0  0  0  0  0
    6.7482    3.6184   -4.9513 C   0  0  0  0  0
    7.7914    4.6203   -4.4405 C   0  0  0  0  0
    8.9367    3.9098   -3.7131 C   0  0  0  0  0
   10.0819    4.8384   -3.2920 C   0  0  0  0  0
    9.7128    5.8416   -2.1939 C   0  0  0  0  0
   10.9501    6.6251   -1.7317 C   0  0  0  0  0
   10.6266    7.7194   -0.7211 C   0  0  0  0  0
    9.4673    7.9056   -0.3470 O   0  0  0  0  0
   11.6844    8.5043   -0.2691 N   0  0  0  0  0
   11.3916    9.6257    0.6142 C   0  0  0  0  0
   13.0798    8.3536   -0.6802 C   0  0  0  0  0
   13.9286    7.8907    0.4302 C   0  0  0  0  0
   14.6303    7.5120    1.3242 C   0  0  0  0  0
   15.4895    7.0298    2.4219 C   0  0  0  0  0
   15.7392    5.5956    2.2964 N   0  0  0  0  0
   16.6334    5.2555    1.1884 C   0  0  0  0  0
   16.9723    3.8036    1.4840 C   0  0  0  0  0
   16.9052    3.6885    3.0031 C   0  0  0  0  0
   16.3864    5.0376    3.4839 C   0  0  0  0  0
   -0.9946    2.1674    1.1475 C   0  0  0  0  0
   -1.4423    3.2785    1.3675 O   0  0  0  0  0
   -0.0163    1.9319   -0.0148 C   0  0  0  0  0
    0.4239    0.8190   -0.2420 O   0  0  0  0  0
    0.2534    3.0613   -0.6863 O   0  0  0  0  0
   -1.2540    1.0399    1.8263 O   0  0  0  0  0
    2.9629    1.7334   -7.1217 H   0  0  0  0  0
    2.4173    2.7356   -8.4764 H   0  0  0  0  0
    1.7272    2.9901   -6.8483 H   0  0  0  0  0
    4.3745    2.5908   -5.5758 H   0  0  0  0  0
    5.0803    5.0065   -4.9887 H   0  0  0  0  0
    5.9776    4.9119   -6.5122 H   0  0  0  0  0
    7.2232    2.9048   -5.6365 H   0  0  0  0  0
    6.3540    3.0319   -4.1120 H   0  0  0  0  0
    7.3068    5.3352   -3.7663 H   0  0  0  0  0
    8.1919    5.1902   -5.2876 H   0  0  0  0  0
    9.3547    3.1444   -4.3795 H   0  0  0  0  0
    8.5478    3.3825   -2.8340 H   0  0  0  0  0
   10.4567    5.3775   -4.1708 H   0  0  0  0  0
   10.9080    4.2119   -2.9329 H   0  0  0  0  0
    9.2710    5.3162   -1.3386 H   0  0  0  0  0
    8.9541    6.5395   -2.5669 H   0  0  0  0  0
   11.4070    7.0981   -2.6082 H   0  0  0  0  0
   11.6679    5.9328   -1.2776 H   0  0  0  0  0
   10.3597    9.6144    0.9738 H   0  0  0  0  0
   11.5558   10.5533    0.0568 H   0  0  0  0  0
   12.0590    9.6024    1.4802 H   0  0  0  0  0
   13.4257    9.3281   -1.0433 H   0  0  0  0  0
   13.1801    7.6579   -1.5149 H   0  0  0  0  0
   14.9691    7.2281    3.3673 H   0  0  0  0  0
   16.4263    7.6002    2.4499 H   0  0  0  0  0
   17.5477    5.8631    1.2017 H   0  0  0  0  0
   16.1564    5.3592    0.2090 H   0  0  0  0  0
   16.2284    3.1371    1.0307 H   0  0  0  0  0
   17.9557    3.5243    1.0935 H   0  0  0  0  0
   16.2239    2.8783    3.2871 H   0  0  0  0  0
   17.8882    3.4678    3.4320 H   0  0  0  0  0
   15.6870    4.9240    4.3182 H   0  0  0  0  0
   17.2279    5.6586    3.8175 H   0  0  0  0  0
   -0.2397    3.8147   -0.2826 H   0  0  0  0  0
   -0.7534    0.2888    1.4287 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 10 46  1  0  0  0
 11 12  1  0  0  0
 11 47  1  0  0  0
 11 48  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 15 49  1  0  0  0
 15 50  1  0  0  0
 15 51  1  0  0  0
 16 17  1  0  0  0
 16 52  1  0  0  0
 16 53  1  0  0  0
 17 18  3  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 54  1  0  0  0
 19 55  1  0  0  0
 20 24  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 56  1  0  0  0
 21 57  1  0  0  0
 22 23  1  0  0  0
 22 58  1  0  0  0
 22 59  1  0  0  0
 23 24  1  0  0  0
 23 60  1  0  0  0
 23 61  1  0  0  0
 24 62  1  0  0  0
 24 63  1  0  0  0
 25 30  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 64  1  0  0  0
 30 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1202051

>  <PubChem CID>
49859882

>  <Formula>
C21H35N3O6

>  <Molecular Weight>
425.526000

>  <IUPAC Name>
8-acetamido-N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)octanamide;oxalic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(=O)NCCCCCCCC(=O)N(C)CC#CCN1CCCC1.C(=O)(C(=O)O)O

>  <Isomeric SMILES>
CC(=O)NCCCCCCCC(=O)N(C)CC#CCN1CCCC1.C(=O)(C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C19H33N3O2.C2H2O4/c1-18(23)20-13-7-5-3-4-6-12-19(24)21(2)14-8-9-15-22-16-10-11-17-22;3-1(4)2(5)6/h3-7,10-17H2,1-2H3,(H,20,23);(H,3,4)(H,5,6)

>  <InChI Key>
HXNNQZXFSQHEPZ-UHFFFAOYSA-N

