
 JTTPGMRULUVVEK-UHFFFAOYSA-N

 38 38  0  0  0  0  0  0  0  0999 V2000
    1.8136    0.8066   -0.3823 C   0  0  0  0  0
    2.5631   -0.0246    0.5481 N   0  0  0  0  0
    3.1517   -1.2423    0.0000 C   0  0  0  0  0
    2.2139   -2.3403    0.0000 C   0  0  0  0  0
    1.4410   -3.2453    0.0000 C   0  0  0  0  0
    0.5032   -4.3434    0.0000 C   0  0  0  0  0
   -0.8809   -3.8719   -0.0926 N   0  0  0  0  0
   -1.8355   -4.9846   -0.1390 C   0  0  0  0  0
   -3.1471   -4.4072    0.3845 C   0  0  0  0  0
   -2.8015   -3.0063    0.8657 C   0  0  0  0  0
   -1.2957   -3.0439    1.0435 C   0  0  0  0  0
    2.5004    0.2690    1.9054 C   0  0  0  0  0
    1.9025    1.2557    2.3382 O   0  0  0  0  0
    3.2222   -0.6761    2.8494 C   0  0  0  0  0
    3.0656   -0.2548    4.3021 C   0  0  0  0  0
    3.7907   -1.2241    5.1815 C   0  0  0  0  0
    3.3538   -2.2817    5.6038 O   0  0  0  0  0
    5.0611   -0.8559    5.4301 O   0  0  0  0  0
    1.5126    1.7556    0.0680 H   0  0  0  0  0
    0.9177    0.2661   -0.6985 H   0  0  0  0  0
    2.4398    1.0218   -1.2526 H   0  0  0  0  0
    4.0425   -1.5107    0.5749 H   0  0  0  0  0
    3.5024   -1.0280   -1.0160 H   0  0  0  0  0
    0.6472   -4.9550    0.8998 H   0  0  0  0  0
    0.7169   -4.9906   -0.8595 H   0  0  0  0  0
   -1.5291   -5.8199    0.5038 H   0  0  0  0  0
   -1.9465   -5.3638   -1.1600 H   0  0  0  0  0
   -3.9219   -4.3756   -0.3877 H   0  0  0  0  0
   -3.5211   -5.0137    1.2163 H   0  0  0  0  0
   -3.0771   -2.2719    0.0978 H   0  0  0  0  0
   -3.3264   -2.7422    1.7891 H   0  0  0  0  0
   -0.8734   -2.0351    1.0078 H   0  0  0  0  0
   -1.0374   -3.5071    2.0038 H   0  0  0  0  0
    4.2865   -0.6868    2.5906 H   0  0  0  0  0
    2.8206   -1.6866    2.7220 H   0  0  0  0  0
    2.0120   -0.2369    4.6060 H   0  0  0  0  0
    3.4545    0.7555    4.4750 H   0  0  0  0  0
    5.4145   -1.5770    5.9919 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 12  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  3 23  1  0  0  0
  4  5  3  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 24  1  0  0  0
  6 25  1  0  0  0
  7 11  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 26  1  0  0  0
  8 27  1  0  0  0
  9 10  1  0  0  0
  9 28  1  0  0  0
  9 29  1  0  0  0
 10 11  1  0  0  0
 10 30  1  0  0  0
 10 31  1  0  0  0
 11 32  1  0  0  0
 11 33  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 14 35  1  0  0  0
 15 16  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>
JTTPGMRULUVVEK-UHFFFAOYSA-N

>  <PubChem CID>
551031

>  <Formula>
C13H20N2O3

>  <Molecular Weight>
252.314000

>  <IUPAC Name>
4-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]-4-oxobutanoic acid

>  <XlogP>
-2.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN(CC#CCN1CCCC1)C(=O)CCC(=O)O

>  <Isomeric SMILES>
CN(CC#CCN1CCCC1)C(=O)CCC(=O)O

>  <InChI Std. ID>
InChI=1S/C13H20N2O3/c1-14(12(16)6-7-13(17)18)8-2-3-9-15-10-4-5-11-15/h4-11H2,1H3,(H,17,18)

>  <InChI Key>
JTTPGMRULUVVEK-UHFFFAOYSA-N

