
 CHEMBL1201904

 53 53  0  0  0  0  0  0  0  0999 V2000
    1.8179    0.3698    0.0297 C   0  0  0  0  0
    2.5561    0.5038   -1.2763 C   0  0  0  0  0
    1.9643    0.2712   -2.3316 O   0  0  0  0  0
    3.8879    0.8831   -1.2271 N   0  0  0  0  0
    4.6338    0.9619   -2.4765 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
    4.8810    5.9935    0.2385 N   0  0  0  0  0
    5.3322    7.3829    0.2698 C   0  0  0  0  0
    4.0308    8.1693    0.1940 C   0  0  0  0  0
    3.0566    7.2598   -0.5588 C   0  0  0  0  0
    3.8458    5.9702   -0.8107 C   0  0  0  0  0
    1.9389    7.0043    0.3079 O   0  0  0  0  0
    0.8594    6.4241   -0.2723 C   0  0  0  0  0
    0.6941    6.2244   -1.4633 O   0  0  0  0  0
   -0.1214    6.0790    0.7859 C   0  0  0  0  0
    0.2887    5.8076    2.0994 C   0  0  0  0  0
   -0.6562    5.4891    3.0749 C   0  0  0  0  0
   -2.0092    5.4400    2.7418 C   0  0  0  0  0
   -2.4201    5.6971    1.4325 C   0  0  0  0  0
   -1.4773    6.0088    0.4511 C   0  0  0  0  0
   -1.5194   -0.0786    1.4507 C   0  0  0  0  0
   -1.6879   -1.2672    1.2742 O   0  0  0  0  0
   -2.1263    1.0481    0.5786 C   0  0  0  0  0
   -1.9143    2.2190    0.8472 O   0  0  0  0  0
   -2.8595    0.6445   -0.4551 O   0  0  0  0  0
   -0.7550    0.4642    2.4269 O   0  0  0  0  0
    2.3159   -0.3526    0.6816 H   0  0  0  0  0
    0.8118   -0.0071   -0.1732 H   0  0  0  0  0
    1.7303    1.3438    0.5176 H   0  0  0  0  0
    4.0612    0.5782   -3.3249 H   0  0  0  0  0
    5.5491    0.3702   -2.3813 H   0  0  0  0  0
    4.8902    2.0055   -2.6798 H   0  0  0  0  0
    5.4529    0.5062    0.0692 H   0  0  0  0  0
    4.0011    1.0420    0.8869 H   0  0  0  0  0
    6.4819    5.2735   -0.9486 H   0  0  0  0  0
    6.7255    5.1670    0.7927 H   0  0  0  0  0
    5.9629    7.6242   -0.5958 H   0  0  0  0  0
    5.8895    7.6175    1.1821 H   0  0  0  0  0
    3.6620    8.4050    1.1997 H   0  0  0  0  0
    4.1840    9.1139   -0.3381 H   0  0  0  0  0
    2.7199    7.7314   -1.4885 H   0  0  0  0  0
    3.2187    5.0766   -0.7314 H   0  0  0  0  0
    4.3003    6.0062   -1.8085 H   0  0  0  0  0
    1.3424    5.8371    2.3683 H   0  0  0  0  0
   -0.3363    5.2831    4.0934 H   0  0  0  0  0
   -2.7467    5.1982    3.5030 H   0  0  0  0  0
   -3.4755    5.6527    1.1762 H   0  0  0  0  0
   -1.8007    6.2045   -0.5688 H   0  0  0  0  0
   -3.1279    1.4560   -0.9315 H   0  0  0  0  0
   -0.7855    1.4475    2.3606 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  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 33  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  6 37  1  0  0  0
  7  8  3  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
  9 39  1  0  0  0
 10 14  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 12 43  1  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 13 44  1  0  0  0
 14 45  1  0  0  0
 14 46  1  0  0  0
 15 16  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 20 21  2  0  0  0
 20 48  1  0  0  0
 21 22  1  0  0  0
 21 49  1  0  0  0
 22 23  2  0  0  0
 22 50  1  0  0  0
 23 51  1  0  0  0
 24 29  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 52  1  0  0  0
 29 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1201904

>  <PubChem CID>
14896490

>  <Formula>
C20H24N2O7

>  <Molecular Weight>
404.419000

>  <IUPAC Name>
[1-[4-[acetyl(methyl)amino]but-2-ynyl]pyrrolidin-3-yl] benzoate;oxalic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(=O)N(C)CC#CCN1CCC(C1)OC(=O)C2=CC=CC=C2.C(=O)(C(=O)O)O

>  <Isomeric SMILES>
CC(=O)N(C)CC#CCN1CCC(C1)OC(=O)C2=CC=CC=C2.C(=O)(C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C18H22N2O3.C2H2O4/c1-15(21)19(2)11-6-7-12-20-13-10-17(14-20)23-18(22)16-8-4-3-5-9-16;3-1(4)2(5)6/h3-5,8-9,17H,10-14H2,1-2H3;(H,3,4)(H,5,6)

>  <InChI Key>
DWOFIJQXJYJFBF-UHFFFAOYSA-N

