
 CHEMBL1201908

 42 41  0  0  0  0  0  0  0  0999 V2000
    2.3127   -0.5372    2.4962 C   0  0  0  0  0
    3.0132   -0.1774    1.2092 C   0  0  0  0  0
    2.7180   -0.7540    0.1579 O   0  0  0  0  0
    3.9639    0.8307    1.2590 N   0  0  0  0  0
    4.5031    1.3743    2.5032 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
    4.8905    6.0052   -0.3070 N   0  0  0  0  0
    3.7510    5.9248    0.6354 C   0  0  0  0  0
    4.0383    6.4972    2.0392 C   0  0  0  0  0
    4.4986    7.8949    1.9942 N   0  0  0  0  0
    5.6490    8.0075    1.0807 C   0  0  0  0  0
    5.3947    7.3950   -0.3189 C   0  0  0  0  0
   -0.3025   -0.2232   -0.5716 C   0  0  0  0  0
   -0.3651   -1.0699    0.2992 O   0  0  0  0  0
   -1.4267    0.7914   -0.8651 C   0  0  0  0  0
   -1.9765    0.9482   -1.9362 O   0  0  0  0  0
   -1.7286    1.5269    0.2182 O   0  0  0  0  0
    0.7780    0.0039   -1.3296 O   0  0  0  0  0
    1.9260    0.3617    2.9847 H   0  0  0  0  0
    2.9957   -1.0748    3.1584 H   0  0  0  0  0
    1.4629   -1.1900    2.2788 H   0  0  0  0  0
    4.1554    0.8352    3.3850 H   0  0  0  0  0
    4.1916    2.4193    2.5941 H   0  0  0  0  0
    5.5953    1.3114    2.4812 H   0  0  0  0  0
    3.9222    1.0563   -0.8350 H   0  0  0  0  0
    5.4471    0.5103   -0.1429 H   0  0  0  0  0
    6.7573    5.1496   -0.7639 H   0  0  0  0  0
    6.4479    5.2767    0.9635 H   0  0  0  0  0
    3.3703    4.9015    0.7277 H   0  0  0  0  0
    2.9170    6.4889    0.1952 H   0  0  0  0  0
    3.1217    6.4524    2.6384 H   0  0  0  0  0
    4.7803    5.8822    2.5619 H   0  0  0  0  0
    3.7387    8.4583    1.6094 H   0  0  0  0  0
    5.8942    9.0692    0.9657 H   0  0  0  0  0
    6.5223    7.5369    1.5468 H   0  0  0  0  0
    4.6488    8.0143   -0.8352 H   0  0  0  0  0
    6.3057    7.4675   -0.9252 H   0  0  0  0  0
   -2.4362    2.1253   -0.0900 H   0  0  0  0  0
    1.4965   -0.5556   -0.9336 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  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 25  1  0  0  0
  5 26  1  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  6 29  1  0  0  0
  7  8  3  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 30  1  0  0  0
  9 31  1  0  0  0
 10 15  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 32  1  0  0  0
 11 33  1  0  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
 12 35  1  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 14 38  1  0  0  0
 15 39  1  0  0  0
 15 40  1  0  0  0
 16 21  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 41  1  0  0  0
 21 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1201908

>  <PubChem CID>
14896514

>  <Formula>
C13H21N3O5

>  <Molecular Weight>
299.327000

>  <IUPAC Name>
N-methyl-N-(4-piperazin-1-ylbut-2-ynyl)acetamide;oxalic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(=O)N(C)CC#CCN1CCNCC1.C(=O)(C(=O)O)O

>  <Isomeric SMILES>
CC(=O)N(C)CC#CCN1CCNCC1.C(=O)(C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C11H19N3O.C2H2O4/c1-11(15)13(2)7-3-4-8-14-9-5-12-6-10-14;3-1(4)2(5)6/h12H,5-10H2,1-2H3;(H,3,4)(H,5,6)

>  <InChI Key>
BYSQTRHIDVBCIA-UHFFFAOYSA-N

