
 CHEMBL1201920

 43 42  0  0  0  0  0  0  0  0999 V2000
    2.0432    0.1521    2.6130 C   0  0  0  0  0
    2.7323    0.3130    1.2808 C   0  0  0  0  0
    2.1641   -0.0335    0.2419 O   0  0  0  0  0
    4.0007    0.8658    1.2832 N   0  0  0  0  0
    4.8378    0.9782    2.4738 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
    4.9363    5.9869   -0.4662 N   0  0  0  0  0
    5.3420    7.3905   -0.3065 C   0  0  0  0  0
    6.3779    7.8644   -1.3307 C   0  0  0  0  0
    5.9210    7.5857   -2.7591 C   0  0  0  0  0
    5.4949    6.1313   -2.9191 C   0  0  0  0  0
    4.4794    5.7385   -1.8447 C   0  0  0  0  0
   -0.8675   -0.2001   -0.4743 C   0  0  0  0  0
   -0.7947   -0.8021    0.5795 O   0  0  0  0  0
   -2.1529    0.4701   -0.9942 C   0  0  0  0  0
   -2.8019    0.0991   -1.9520 O   0  0  0  0  0
   -2.4774    1.5479   -0.2655 O   0  0  0  0  0
    0.1653    0.0409   -1.2922 O   0  0  0  0  0
    2.1301    1.0692    3.2028 H   0  0  0  0  0
    2.4657   -0.6976    3.1540 H   0  0  0  0  0
    0.9775   -0.0309    2.4511 H   0  0  0  0  0
    4.3519    0.5883    3.3690 H   0  0  0  0  0
    5.0911    2.0275    2.6467 H   0  0  0  0  0
    5.7538    0.4020    2.3100 H   0  0  0  0  0
    3.9070    1.0705   -0.8234 H   0  0  0  0  0
    5.4362    0.5029   -0.1645 H   0  0  0  0  0
    6.8871    5.1294   -0.6037 H   0  0  0  0  0
    6.2581    5.3172    1.0270 H   0  0  0  0  0
    5.7166    7.5673    0.7090 H   0  0  0  0  0
    4.4450    8.0175   -0.3974 H   0  0  0  0  0
    6.5490    8.9399   -1.2070 H   0  0  0  0  0
    7.3393    7.3695   -1.1500 H   0  0  0  0  0
    5.0751    8.2399   -3.0046 H   0  0  0  0  0
    6.7241    7.8226   -3.4655 H   0  0  0  0  0
    5.0531    5.9864   -3.9118 H   0  0  0  0  0
    6.3741    5.4783   -2.8679 H   0  0  0  0  0
    3.5583    6.3152   -2.0048 H   0  0  0  0  0
    4.1793    4.6944   -1.9879 H   0  0  0  0  0
   -3.2890    1.8903   -0.6927 H   0  0  0  0  0
    0.9728   -0.2182   -0.7739 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
 13 37  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 14 39  1  0  0  0
 15 40  1  0  0  0
 15 41  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 42  1  0  0  0
 21 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1201920

>  <PubChem CID>
14896493

>  <Formula>
C14H22N2O5

>  <Molecular Weight>
298.339000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(=O)N(C)CC#CCN1CCCCC1.C(=O)(C(=O)O)O

>  <Isomeric SMILES>
CC(=O)N(C)CC#CCN1CCCCC1.C(=O)(C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C12H20N2O.C2H2O4/c1-12(15)13(2)8-6-7-11-14-9-4-3-5-10-14;3-1(4)2(5)6/h3-5,8-11H2,1-2H3;(H,3,4)(H,5,6)

>  <InChI Key>
UZHRRJUTDHBIEA-UHFFFAOYSA-N

