
 CHEMBL1201900

 47 46  0  0  0  0  0  0  0  0999 V2000
    2.6176    0.5130    3.1722 C   0  0  0  0  0
    2.9297    0.8616    1.7376 C   0  0  0  0  0
    2.0186    1.2001    0.9786 O   0  0  0  0  0
    4.2563    0.7603    1.3396 N   0  0  0  0  0
    5.3580    0.3527    2.2018 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
    4.8609    5.9825   -0.2766 N   0  0  0  0  0
    5.2512    7.3827   -0.0482 C   0  0  0  0  0
    6.0902    7.9994   -1.1690 C   0  0  0  0  0
    5.4053    7.8558   -2.5218 C   0  0  0  0  0
    5.0376    6.4005   -2.7757 C   0  0  0  0  0
    4.2376    5.7862   -1.6188 C   0  0  0  0  0
    2.7754    6.2955   -1.5915 C   0  0  0  0  0
    2.0631    5.6614   -0.5288 O   0  0  0  0  0
   -0.1082   -0.4692   -1.3069 C   0  0  0  0  0
   -0.0340   -1.6493   -1.6037 O   0  0  0  0  0
   -1.3101    0.1661   -0.5632 C   0  0  0  0  0
   -1.4198    1.3718   -0.4159 O   0  0  0  0  0
   -2.2194   -0.7055   -0.1191 O   0  0  0  0  0
    0.8114    0.4638   -1.6348 O   0  0  0  0  0
    2.7607   -0.5583    3.3358 H   0  0  0  0  0
    1.5730    0.7588    3.3850 H   0  0  0  0  0
    3.2421    1.0957    3.8546 H   0  0  0  0  0
    5.0162   -0.1206    3.1229 H   0  0  0  0  0
    5.9572    1.2316    2.4549 H   0  0  0  0  0
    5.9803   -0.3695    1.6632 H   0  0  0  0  0
    3.7459    1.1265   -0.6624 H   0  0  0  0  0
    5.3709    0.5245   -0.4002 H   0  0  0  0  0
    6.7857    5.1760   -0.7279 H   0  0  0  0  0
    6.3969    5.2718    0.9890 H   0  0  0  0  0
    5.7861    7.4788    0.9047 H   0  0  0  0  0
    4.3411    7.9817    0.0809 H   0  0  0  0  0
    6.2588    9.0617   -0.9585 H   0  0  0  0  0
    7.0773    7.5235   -1.2047 H   0  0  0  0  0
    4.5048    8.4806   -2.5510 H   0  0  0  0  0
    6.0662    8.2171   -3.3175 H   0  0  0  0  0
    4.4694    6.3229   -3.7107 H   0  0  0  0  0
    5.9581    5.8222   -2.9255 H   0  0  0  0  0
    4.1451    4.7123   -1.8221 H   0  0  0  0  0
    2.2644    6.0511   -2.5284 H   0  0  0  0  0
    2.7089    7.3766   -1.4426 H   0  0  0  0  0
    2.7339    5.5113    0.1687 H   0  0  0  0  0
   -2.9143   -0.1618    0.3013 H   0  0  0  0  0
    0.6258    1.3048   -1.1538 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  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 27  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  3  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
  9 33  1  0  0  0
 10 15  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 13 39  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 17 45  1  0  0  0
 18 23  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 46  1  0  0  0
 23 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1201900

>  <PubChem CID>
14896494

>  <Formula>
C15H24N2O6

>  <Molecular Weight>
328.365000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(=O)N(C)CC#CCN1CCCCC1CO.C(=O)(C(=O)O)O

>  <Isomeric SMILES>
CC(=O)N(C)CC#CCN1CCCCC1CO.C(=O)(C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C13H22N2O2.C2H2O4/c1-12(17)14(2)8-5-6-10-15-9-4-3-7-13(15)11-16;3-1(4)2(5)6/h13,16H,3-4,7-11H2,1-2H3;(H,3,4)(H,5,6)

>  <InChI Key>
FFLVZUPHBSEEOZ-UHFFFAOYSA-N

