
 CHEMBL11095

 38 38  0  0  0  0  0  0  0  0999 V2000
    1.6183    0.2457   -2.1671 C   0  0  0  0  0
    3.0328    0.3387   -1.6529 C   0  0  0  0  0
    3.9316   -0.2755   -2.2293 O   0  0  0  0  0
    3.2551    1.1244   -0.5326 N   0  0  0  0  0
    2.2067    1.7919    0.2328 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
    4.9002    5.9944   -0.3632 N   0  0  0  0  0
    5.3010    7.3957   -0.1935 C   0  0  0  0  0
    6.2413    7.9140   -1.2860 C   0  0  0  0  0
    5.6771    7.6800   -2.6921 C   0  0  0  0  0
    5.2446    6.2187   -2.8485 C   0  0  0  0  0
    4.3321    5.7722   -1.7031 C   0  0  0  0  0
    4.5347    8.6245   -3.0196 C   0  0  0  0  0
    3.4461    8.3326   -3.4877 O   0  0  0  0  0
    4.8523    9.9181   -2.8189 O   0  0  0  0  0
    0.9604   -0.1717   -1.4004 H   0  0  0  0  0
    1.5914   -0.4234   -3.0330 H   0  0  0  0  0
    1.2685    1.2307   -2.4872 H   0  0  0  0  0
    1.2317    1.7433   -0.2528 H   0  0  0  0  0
    2.4610    2.8469    0.3677 H   0  0  0  0  0
    2.1327    1.3082    1.2114 H   0  0  0  0  0
    5.3012    0.5738   -0.5680 H   0  0  0  0  0
    4.5884    0.8064    1.0190 H   0  0  0  0  0
    6.8368    5.1490   -0.6710 H   0  0  0  0  0
    6.3350    5.2922    1.0088 H   0  0  0  0  0
    5.7631    7.5430    0.7904 H   0  0  0  0  0
    4.3938    8.0138   -0.1796 H   0  0  0  0  0
    6.4372    8.9784   -1.1124 H   0  0  0  0  0
    7.2117    7.4090   -1.2028 H   0  0  0  0  0
    6.4579    7.8880   -3.4351 H   0  0  0  0  0
    4.7246    6.0704   -3.8028 H   0  0  0  0  0
    6.1354    5.5793   -2.8817 H   0  0  0  0  0
    3.3819    6.3181   -1.7596 H   0  0  0  0  0
    4.0495    4.7241   -1.8534 H   0  0  0  0  0
    4.0553   10.4050   -3.1181 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  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 22  1  0  0  0
  5 23  1  0  0  0
  5 24  1  0  0  0
  6  7  1  0  0  0
  6 25  1  0  0  0
  6 26  1  0  0  0
  7  8  3  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 27  1  0  0  0
  9 28  1  0  0  0
 10 15  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 29  1  0  0  0
 11 30  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 16  1  0  0  0
 13 33  1  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 14 35  1  0  0  0
 15 36  1  0  0  0
 15 37  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 38  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL11095

>  <PubChem CID>
14896511

>  <Formula>
C13H20N2O3

>  <Molecular Weight>
252.314000

>  <IUPAC Name>
1-[4-[acetyl(methyl)amino]but-2-ynyl]piperidine-4-carboxylic acid

>  <XlogP>
-2.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(=O)N(C)CC#CCN1CCC(CC1)C(=O)O

>  <Isomeric SMILES>
CC(=O)N(C)CC#CCN1CCC(CC1)C(=O)O

>  <InChI Std. ID>
InChI=1S/C13H20N2O3/c1-11(16)14(2)7-3-4-8-15-9-5-12(6-10-15)13(17)18/h12H,5-10H2,1-2H3,(H,17,18)

>  <InChI Key>
HAKGSEGXYGBGAY-UHFFFAOYSA-N

