
 CHEMBL1201913

 47 46  0  0  0  0  0  0  0  0999 V2000
    1.8976    1.0852   -3.6141 C   0  0  0  0  0
    1.8645    1.5770   -2.1902 C   0  0  0  0  0
    1.0346    1.1275   -1.3959 O   0  0  0  0  0
    2.7725    2.5647   -1.8364 N   0  0  0  0  0
    3.9965    2.8461   -2.5963 C   0  0  0  0  0
    4.5590    4.2618   -2.3406 C   0  0  0  0  0
    4.6419    4.6674   -0.9220 N   0  0  0  0  0
    3.3229    4.4402   -0.2921 C   0  0  0  0  0
    2.7791    3.0106   -0.4415 C   0  0  0  0  0
    5.7443    3.9826   -0.2302 C   0  0  0  0  0
    5.8975    4.4625    1.1522 C   0  0  0  0  0
    5.9610    4.8562    2.2880 C   0  0  0  0  0
    5.9619    5.3474    3.6700 C   0  0  0  0  0
    7.1926    6.0623    3.9815 N   0  0  0  0  0
    8.3058    5.2598    4.4621 C   0  0  0  0  0
    7.3767    7.4227    3.7834 C   0  0  0  0  0
    8.4305    7.9995    4.0558 O   0  0  0  0  0
    6.2168    8.2088    3.2222 C   0  0  0  0  0
   -2.1325    0.3506   -0.1054 C   0  0  0  0  0
   -3.0058    0.1082    0.7083 O   0  0  0  0  0
   -2.3864    0.3878   -1.6414 C   0  0  0  0  0
   -1.5343    0.6583   -2.4663 O   0  0  0  0  0
   -3.6440    0.0922   -1.9879 O   0  0  0  0  0
   -0.8568    0.6183    0.2189 O   0  0  0  0  0
    1.1109    0.3379   -3.7565 H   0  0  0  0  0
    2.8581    0.6139   -3.8353 H   0  0  0  0  0
    1.7066    1.9157   -4.2991 H   0  0  0  0  0
    3.8128    2.7287   -3.6680 H   0  0  0  0  0
    4.7316    2.0852   -2.3084 H   0  0  0  0  0
    5.5379    4.3619   -2.8256 H   0  0  0  0  0
    3.9064    4.9830   -2.8505 H   0  0  0  0  0
    3.3312    4.7235    0.7660 H   0  0  0  0  0
    2.6102    5.1310   -0.7634 H   0  0  0  0  0
    3.3846    2.2969    0.1294 H   0  0  0  0  0
    1.7629    2.9709   -0.0332 H   0  0  0  0  0
    6.6824    4.1896   -0.7606 H   0  0  0  0  0
    5.6173    2.8943   -0.2283 H   0  0  0  0  0
    5.8546    4.5146    4.3744 H   0  0  0  0  0
    5.0991    6.0005    3.8290 H   0  0  0  0  0
    8.0144    4.7889    5.4060 H   0  0  0  0  0
    9.2053    5.8563    4.6332 H   0  0  0  0  0
    8.5341    4.4851    3.7243 H   0  0  0  0  0
    5.3798    8.2039    3.9247 H   0  0  0  0  0
    5.9120    7.8064    2.2534 H   0  0  0  0  0
    6.5257    9.2483    3.0731 H   0  0  0  0  0
   -3.6639    0.1537   -2.9634 H   0  0  0  0  0
   -0.2713    0.7836   -0.5711 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  5  6  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  1  0  0  0
  7 10  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  8 33  1  0  0  0
  9 34  1  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 10 37  1  0  0  0
 11 12  3  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 13 39  1  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 43  1  0  0  0
 18 44  1  0  0  0
 18 45  1  0  0  0
 19 24  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 46  1  0  0  0
 24 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1201913

>  <PubChem CID>
14896515

>  <Formula>
C15H23N3O6

>  <Molecular Weight>
341.364000

>  <IUPAC Name>
N-[4-(4-acetylpiperazin-1-yl)but-2-ynyl]-N-methylacetamide;oxalic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(=O)N1CCN(CC1)CC#CCN(C)C(=O)C.C(=O)(C(=O)O)O

>  <Isomeric SMILES>
CC(=O)N1CCN(CC1)CC#CCN(C)C(=O)C.C(=O)(C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C13H21N3O2.C2H2O4/c1-12(17)14(3)6-4-5-7-15-8-10-16(11-9-15)13(2)18;3-1(4)2(5)6/h6-11H2,1-3H3;(H,3,4)(H,5,6)

>  <InChI Key>
YDFDQGSXOVEPEJ-UHFFFAOYSA-N

