
 CHEMBL1201910

 44 43  0  0  0  0  0  0  0  0999 V2000
    2.6677    0.4617   -3.1954 C   0  0  0  0  0
    2.9674    0.8863   -1.7794 C   0  0  0  0  0
    2.0586    1.3208   -1.0681 O   0  0  0  0  0
    4.2808    0.7565   -1.3462 N   0  0  0  0  0
    5.3995    0.3774   -2.1987 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
    4.8637    6.0139    0.1089 N   0  0  0  0  0
    5.3733    7.3898    0.1607 C   0  0  0  0  0
    4.1619    8.2171   -0.2087 C   0  0  0  0  0
    3.5533    7.4161   -1.3419 C   0  0  0  0  0
    3.8915    5.9506   -1.0208 C   0  0  0  0  0
    2.6169    5.1842   -0.6001 C   0  0  0  0  0
    2.1227    5.6890    0.6416 O   0  0  0  0  0
   -0.2525    0.0918    0.8090 C   0  0  0  0  0
   -0.2278   -1.1136    0.6433 O   0  0  0  0  0
   -1.2285    1.0574    0.0862 C   0  0  0  0  0
   -1.2896    2.2392    0.3787 O   0  0  0  0  0
   -2.0221    0.4889   -0.8236 O   0  0  0  0  0
    0.5008    0.7692    1.7026 O   0  0  0  0  0
    3.2527    1.0555   -3.9026 H   0  0  0  0  0
    1.6073    0.6305   -3.4071 H   0  0  0  0  0
    2.8726   -0.6047   -3.3205 H   0  0  0  0  0
    5.0778   -0.1287   -3.1094 H   0  0  0  0  0
    6.0585   -0.3008   -1.6469 H   0  0  0  0  0
    5.9533    1.2789   -2.4758 H   0  0  0  0  0
    5.3636    0.5255    0.4149 H   0  0  0  0  0
    3.7321    1.1279    0.6443 H   0  0  0  0  0
    6.5631    5.2430   -0.9074 H   0  0  0  0  0
    6.6509    5.1923    0.8534 H   0  0  0  0  0
    6.1725    7.5573   -0.5727 H   0  0  0  0  0
    5.7488    7.6452    1.1562 H   0  0  0  0  0
    3.4619    8.2801    0.6332 H   0  0  0  0  0
    4.4233    9.2340   -0.5149 H   0  0  0  0  0
    2.4818    7.6143   -1.4471 H   0  0  0  0  0
    4.0382    7.7004   -2.2844 H   0  0  0  0  0
    4.3174    5.4867   -1.9195 H   0  0  0  0  0
    2.8056    4.1165   -0.4726 H   0  0  0  0  0
    1.8292    5.2904   -1.3530 H   0  0  0  0  0
    2.9268    5.7916    1.1878 H   0  0  0  0  0
   -2.5876    1.2136   -1.1568 H   0  0  0  0  0
    0.3499    1.7365    1.5882 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  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 26  1  0  0  0
  5 27  1  0  0  0
  5 28  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  6 30  1  0  0  0
  7  8  3  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
  9 32  1  0  0  0
 10 14  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 16 42  1  0  0  0
 17 22  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 43  1  0  0  0
 22 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1201910

>  <PubChem CID>
14896473

>  <Formula>
C14H22N2O6

>  <Molecular Weight>
314.338000

>  <IUPAC Name>
N-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-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#CCN1CCCC1CO.C(=O)(C(=O)O)O

>  <Isomeric SMILES>
CC(=O)N(C)CC#CCN1CCC[C@H]1CO.C(=O)(C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C12H20N2O2.C2H2O4/c1-11(16)13(2)7-3-4-8-14-9-5-6-12(14)10-15;3-1(4)2(5)6/h12,15H,5-10H2,1-2H3;(H,3,4)(H,5,6)/t12-;/m0./s1

>  <InChI Key>
OHKJPEGMESDBMK-YDALLXLXSA-N

