
 CHEMBL1201921

 41 40  0  0  0  0  0  0  0  0999 V2000
    2.4875    0.5392   -3.0977 C   0  0  0  0  0
    2.8650    0.9226   -1.6887 C   0  0  0  0  0
    1.9927    1.3294   -0.9176 O   0  0  0  0  0
    4.1998    0.7840   -1.3319 N   0  0  0  0  0
    5.2479    0.2547   -2.1932 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
    4.9057    5.9907    0.3545 N   0  0  0  0  0
    4.3677    5.7828    1.7060 C   0  0  0  0  0
    3.6804    7.1024    2.0545 C   0  0  0  0  0
    4.1767    8.0916    1.0045 C   0  0  0  0  0
    5.3641    7.3875    0.3503 C   0  0  0  0  0
    3.1468    8.3035    0.0359 O   0  0  0  0  0
   -0.1559   -0.1746    1.0180 C   0  0  0  0  0
    0.4921   -1.1910    1.1592 O   0  0  0  0  0
   -1.0920    0.1123   -0.1857 C   0  0  0  0  0
   -1.7960    1.1094   -0.2159 O   0  0  0  0  0
   -1.1173   -0.8315   -1.1280 O   0  0  0  0  0
   -0.2398    0.8285    1.9197 O   0  0  0  0  0
    3.0735    1.1137   -3.8200 H   0  0  0  0  0
    1.4311    0.7720   -3.2650 H   0  0  0  0  0
    2.6298   -0.5343   -3.2461 H   0  0  0  0  0
    4.8864   -0.0288   -3.1817 H   0  0  0  0  0
    5.6691   -0.6359   -1.7158 H   0  0  0  0  0
    6.0324    1.0079   -2.3086 H   0  0  0  0  0
    5.3845    0.5176    0.3604 H   0  0  0  0  0
    3.7700    1.1176    0.6922 H   0  0  0  0  0
    6.3477    5.3004   -1.0019 H   0  0  0  0  0
    6.8258    5.1526    0.6870 H   0  0  0  0  0
    5.1646    5.5849    2.4346 H   0  0  0  0  0
    3.6548    4.9523    1.7405 H   0  0  0  0  0
    2.5899    6.9981    2.0332 H   0  0  0  0  0
    3.9811    7.4169    3.0598 H   0  0  0  0  0
    4.4432    9.0606    1.4353 H   0  0  0  0  0
    5.5443    7.7422   -0.6693 H   0  0  0  0  0
    6.2690    7.5167    0.9567 H   0  0  0  0  0
    3.0274    7.4390   -0.4054 H   0  0  0  0  0
   -1.7687   -0.5212   -1.7879 H   0  0  0  0  0
   -0.8093    1.5453    1.5582 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  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 25  1  0  0  0
  5 26  1  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  6 29  1  0  0  0
  7  8  3  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 30  1  0  0  0
  9 31  1  0  0  0
 10 14  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 32  1  0  0  0
 11 33  1  0  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
 12 35  1  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 13 36  1  0  0  0
 14 37  1  0  0  0
 14 38  1  0  0  0
 15 39  1  0  0  0
 16 21  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 40  1  0  0  0
 21 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1201921

>  <PubChem CID>
49859798

>  <Formula>
C13H20N2O6

>  <Molecular Weight>
300.311000

>  <IUPAC Name>
N-[4-(3-hydroxypyrrolidin-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#CCN1CCC(C1)O.C(=O)(C(=O)O)O

>  <Isomeric SMILES>
CC(=O)N(C)CC#CCN1CCC(C1)O.C(=O)(C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C11H18N2O2.C2H2O4/c1-10(14)12(2)6-3-4-7-13-8-5-11(15)9-13;3-1(4)2(5)6/h11,15H,5-9H2,1-2H3;(H,3,4)(H,5,6)

>  <InChI Key>
OEWXPBISFMOEPB-UHFFFAOYSA-N

