
 CHEMBL118240

 36 37  0  0  0  0  0  0  0  0999 V2000
    0.6226    1.5619   -0.2937 C   0  0  0  0  0
   -0.8307    1.4467    0.1547 C   0  0  0  0  0
   -1.4248    0.0826   -0.2117 C   0  0  0  0  0
   -0.6349   -1.0651    0.2613 N   0  0  0  0  0
    0.7591   -0.9495   -0.1971 C   0  0  0  0  0
    1.4379    0.3667    0.1862 C   0  0  0  0  0
   -0.7740   -1.2547    1.7156 C   0  0  0  0  0
   -0.1398   -2.4716    2.1653 C   0  0  0  0  0
    0.3828   -3.4746    2.5359 C   0  0  0  0  0
    1.0170   -4.6914    2.9856 C   0  0  0  0  0
    2.4223   -4.4836    3.2702 N   0  0  0  0  0
    3.3890   -4.2208    2.2356 C   0  0  0  0  0
    4.7054   -4.2575    2.9860 C   0  0  0  0  0
    4.3448   -3.7327    4.3714 C   0  0  0  0  0
    2.8967   -4.1320    4.5240 C   0  0  0  0  0
    2.2639   -4.0984    5.5672 O   0  0  0  0  0
    0.6616    1.6106   -1.3890 H   0  0  0  0  0
    1.0614    2.4922    0.0835 H   0  0  0  0  0
   -1.4210    2.2415   -0.3156 H   0  0  0  0  0
   -0.8944    1.6077    1.2372 H   0  0  0  0  0
   -2.4550    0.0162    0.1591 H   0  0  0  0  0
   -1.5057    0.0155   -1.3047 H   0  0  0  0  0
    1.3667   -1.7920    0.1522 H   0  0  0  0  0
    0.7633   -1.0401   -1.2919 H   0  0  0  0  0
    1.5740    0.4213    1.2726 H   0  0  0  0  0
    2.4392    0.4052   -0.2581 H   0  0  0  0  0
   -1.8407   -1.3164    1.9653 H   0  0  0  0  0
   -0.3741   -0.4013    2.2743 H   0  0  0  0  0
    0.9440   -5.4794    2.2287 H   0  0  0  0  0
    0.5261   -5.0595    3.8931 H   0  0  0  0  0
    3.1999   -3.2292    1.8113 H   0  0  0  0  0
    3.3342   -4.9816    1.4524 H   0  0  0  0  0
    5.0581   -5.2934    3.0694 H   0  0  0  0  0
    5.4909   -3.6729    2.4989 H   0  0  0  0  0
    4.9618   -4.1879    5.1495 H   0  0  0  0  0
    4.4170   -2.6418    4.4174 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  2  3  1  0  0  0
  2 19  1  0  0  0
  2 20  1  0  0  0
  3  4  1  0  0  0
  3 21  1  0  0  0
  3 22  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  1  0  0  0
  5 23  1  0  0  0
  5 24  1  0  0  0
  6 25  1  0  0  0
  6 26  1  0  0  0
  7  8  1  0  0  0
  7 27  1  0  0  0
  7 28  1  0  0  0
  8  9  3  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 29  1  0  0  0
 10 30  1  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 31  1  0  0  0
 12 32  1  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 13 34  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 14 36  1  0  0  0
 15 16  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL118240

>  <PubChem CID>
205895

>  <Formula>
C13H20N2O

>  <Molecular Weight>
220.316000

>  <IUPAC Name>
1-(4-piperidin-1-ylbut-2-ynyl)pyrrolidin-2-one

>  <XlogP>
0.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CCN(CC1)CC#CCN2CCCC2=O

>  <Isomeric SMILES>
C1CCN(CC1)CC#CCN2CCCC2=O

>  <InChI Std. ID>
InChI=1S/C13H20N2O/c16-13-7-6-12-15(13)11-5-4-10-14-8-2-1-3-9-14/h1-3,6-12H2

>  <InChI Key>
BPXJOVJSPDSBSN-UHFFFAOYSA-N

