
 CHEMBL1202039

 55 54  0  0  0  0  0  0  0  0999 V2000
    4.6421    0.6301    2.8991 C   0  0  0  0  0
    3.3779    0.7615    2.1820 N   0  0  0  0  0
    2.1735    0.8811    2.9993 C   0  0  0  0  0
    2.2232    2.1151    3.7974 C   0  0  0  0  0
    2.3478    3.1459    4.4001 C   0  0  0  0  0
    2.5593    4.4464    5.0552 C   0  0  0  0  0
    3.4171    5.3095    4.2401 N   0  0  0  0  0
    2.8241    5.6580    2.9463 C   0  0  0  0  0
    3.7208    6.7905    2.4841 C   0  0  0  0  0
    4.0690    7.5370    3.7635 C   0  0  0  0  0
    3.6959    6.5880    4.8986 C   0  0  0  0  0
    3.2967    1.0463    0.8236 C   0  0  0  0  0
    2.2220    1.1575    0.2262 O   0  0  0  0  0
    4.6165    1.2020    0.0879 C   0  0  0  0  0
    4.4160    1.6314   -1.3609 C   0  0  0  0  0
    5.7454    1.8937   -2.0303 C   0  0  0  0  0
    6.7984    1.3934   -1.6488 O   0  0  0  0  0
    5.6534    2.7217   -3.1207 N   0  0  0  0  0
    6.7963    3.0345   -3.9552 C   0  0  0  0  0
    6.6176    4.3928   -4.6442 C   0  0  0  0  0
    5.3598    4.4575   -5.4019 N   0  0  0  0  0
    0.8055   -0.1908   -2.8677 C   0  0  0  0  0
    0.6004   -1.0656   -3.6891 O   0  0  0  0  0
    0.4682    1.3048   -3.1087 C   0  0  0  0  0
    0.7786    2.1890   -2.3318 O   0  0  0  0  0
   -0.1947    1.5413   -4.2451 O   0  0  0  0  0
    1.3528   -0.4000   -1.6577 O   0  0  0  0  0
    5.3756    0.0889    2.2979 H   0  0  0  0  0
    4.4873    0.0746    3.8289 H   0  0  0  0  0
    5.0301    1.6284    3.1228 H   0  0  0  0  0
    2.1193    0.0012    3.6496 H   0  0  0  0  0
    1.2753    0.8783    2.3739 H   0  0  0  0  0
    3.0435    4.2703    6.0238 H   0  0  0  0  0
    1.5922    4.9220    5.2594 H   0  0  0  0  0
    1.7904    6.0104    3.0529 H   0  0  0  0  0
    2.8461    4.8280    2.2330 H   0  0  0  0  0
    4.6353    6.3904    2.0286 H   0  0  0  0  0
    3.2312    7.4342    1.7474 H   0  0  0  0  0
    5.1323    7.7978    3.7808 H   0  0  0  0  0
    3.4915    8.4652    3.8379 H   0  0  0  0  0
    4.5109    6.4936    5.6235 H   0  0  0  0  0
    2.8153    6.9810    5.4224 H   0  0  0  0  0
    5.1523    0.2472    0.1161 H   0  0  0  0  0
    5.2173    1.9591    0.6064 H   0  0  0  0  0
    3.7974    2.5353   -1.4083 H   0  0  0  0  0
    3.9054    0.8432   -1.9257 H   0  0  0  0  0
    4.7491    3.0206   -3.4708 H   0  0  0  0  0
    6.8808    2.2339   -4.6988 H   0  0  0  0  0
    7.7094    3.0323   -3.3509 H   0  0  0  0  0
    7.4627    4.5832   -5.3136 H   0  0  0  0  0
    6.6026    5.1860   -3.8882 H   0  0  0  0  0
    5.3818    3.7562   -6.1431 H   0  0  0  0  0
    5.3120    5.3602   -5.8760 H   0  0  0  0  0
   -0.3481    2.5068   -4.2642 H   0  0  0  0  0
    1.4558    0.4275   -1.1126 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2 12  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  3  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  6 34  1  0  0  0
  7 11  1  0  0  0
  7  8  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 41  1  0  0  0
 11 42  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 15 46  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 19 20  1  0  0  0
 19 48  1  0  0  0
 19 49  1  0  0  0
 20 21  1  0  0  0
 20 50  1  0  0  0
 20 51  1  0  0  0
 21 52  1  0  0  0
 21 53  1  0  0  0
 22 27  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 54  1  0  0  0
 27 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1202039

>  <PubChem CID>
49859870

>  <Formula>
C17H28N4O6

>  <Molecular Weight>
384.433000

>  <IUPAC Name>
N-(2-aminoethyl)-N'-methyl-N'-(4-pyrrolidin-1-ylbut-2-ynyl)butanediamide;oxalic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CN(CC#CCN1CCCC1)C(=O)CCC(=O)NCCN.C(=O)(C(=O)O)O

>  <Isomeric SMILES>
CN(CC#CCN1CCCC1)C(=O)CCC(=O)NCCN.C(=O)(C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C15H26N4O2.C2H2O4/c1-18(10-2-3-11-19-12-4-5-13-19)15(21)7-6-14(20)17-9-8-16;3-1(4)2(5)6/h4-13,16H2,1H3,(H,17,20);(H,3,4)(H,5,6)

>  <InChI Key>
IFSAWRPGVYDBAF-UHFFFAOYSA-N

