
 CHEMBL1201912

 49 48  0  0  0  0  0  0  0  0999 V2000
    1.8556    0.7445   -2.5948 C   0  0  0  0  0
    2.5506    1.0947   -1.3039 C   0  0  0  0  0
    1.8943    1.5411   -0.3601 O   0  0  0  0  0
    3.9196    0.8833   -1.2390 N   0  0  0  0  0
    4.7419    0.3740   -2.3272 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
    4.8908    6.0259    0.1741 N   0  0  0  0  0
    5.4329    7.3818    0.3317 C   0  0  0  0  0
    4.2860    8.2738   -0.0880 C   0  0  0  0  0
    3.7504    7.5421   -1.2994 C   0  0  0  0  0
    3.9269    6.0553   -0.9516 C   0  0  0  0  0
    2.5842    5.3993   -0.5622 C   0  0  0  0  0
    1.7106    5.4195   -1.7103 O   0  0  0  0  0
    0.6177    6.2247   -1.6328 C   0  0  0  0  0
    0.2516    6.8575   -0.6537 O   0  0  0  0  0
   -0.0247    6.3277   -2.9819 C   0  0  0  0  0
   -0.3060    0.0231    1.0344 C   0  0  0  0  0
   -0.5514   -1.1186    0.7017 O   0  0  0  0  0
   -0.9921    1.2791    0.4293 C   0  0  0  0  0
   -0.8847    2.3817    0.9383 O   0  0  0  0  0
   -1.7118    1.0519   -0.6720 O   0  0  0  0  0
    0.5539    0.3788    2.0139 O   0  0  0  0  0
    2.2458    1.3549   -3.4129 H   0  0  0  0  0
    0.7857    0.9540   -2.4977 H   0  0  0  0  0
    1.9742   -0.3203   -2.8112 H   0  0  0  0  0
    4.1777    0.2049   -3.2447 H   0  0  0  0  0
    5.1811   -0.5772   -2.0112 H   0  0  0  0  0
    5.5414    1.0903   -2.5367 H   0  0  0  0  0
    5.4381    0.4986    0.1339 H   0  0  0  0  0
    3.9356    1.0577    0.8470 H   0  0  0  0  0
    6.5337    5.2556   -0.9235 H   0  0  0  0  0
    6.6888    5.1650    0.8271 H   0  0  0  0  0
    6.2910    7.5570   -0.3308 H   0  0  0  0  0
    5.7417    7.5762    1.3631 H   0  0  0  0  0
    3.5218    8.3252    0.6968 H   0  0  0  0  0
    4.6079    9.2909   -0.3284 H   0  0  0  0  0
    2.7274    7.8472   -1.5279 H   0  0  0  0  0
    4.3700    7.7857   -2.1719 H   0  0  0  0  0
    4.3120    5.5539   -1.8501 H   0  0  0  0  0
    2.1413    5.8908    0.3121 H   0  0  0  0  0
    2.7270    4.3473   -0.2986 H   0  0  0  0  0
   -0.1161    5.3380   -3.4366 H   0  0  0  0  0
    0.5794    6.9827   -3.6163 H   0  0  0  0  0
   -1.0266    6.7513   -2.8767 H   0  0  0  0  0
   -2.0740    1.9273   -0.9148 H   0  0  0  0  0
    0.6723    1.3573    1.9907 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  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 29  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  6 33  1  0  0  0
  7  8  3  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
  9 35  1  0  0  0
 10 14  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 11 37  1  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 12 39  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 45  1  0  0  0
 19 46  1  0  0  0
 19 47  1  0  0  0
 20 25  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 48  1  0  0  0
 25 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1201912

>  <PubChem CID>
49859796

>  <Formula>
C16H24N2O7

>  <Molecular Weight>
356.375000

>  <IUPAC Name>
[(2R)-1-[4-[acetyl(methyl)amino]but-2-ynyl]pyrrolidin-2-yl]methyl acetate;oxalic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(=O)N(C)CC#CCN1CCCC1COC(=O)C.C(=O)(C(=O)O)O

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

>  <InChI Std. ID>
InChI=1S/C14H22N2O3.C2H2O4/c1-12(17)15(3)8-4-5-9-16-10-6-7-14(16)11-19-13(2)18;3-1(4)2(5)6/h14H,6-11H2,1-3H3;(H,3,4)(H,5,6)/t14-;/m1./s1

>  <InChI Key>
AJHHADCNMVZHAD-PFEQFJNWSA-N

