
 CHEMBL1201922

 47 46  0  0  0  0  0  0  0  0999 V2000
    2.3408    0.6594   -3.0070 C   0  0  0  0  0
    2.7998    1.0118   -1.6150 C   0  0  0  0  0
    1.9930    1.4532   -0.7932 O   0  0  0  0  0
    4.1365    0.7968   -1.3122 N   0  0  0  0  0
    5.1469    0.4143   -2.2881 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
    4.8545    6.0033    0.0012 N   0  0  0  0  0
    4.0299    5.9075    1.2113 C   0  0  0  0  0
    3.2332    7.1935    1.1598 C   0  0  0  0  0
    4.2613    8.2159    0.7113 C   0  0  0  0  0
    5.2999    7.4095   -0.0890 C   0  0  0  0  0
    5.3804    7.8912   -1.5470 C   0  0  0  0  0
    5.8731    9.2350   -1.5721 O   0  0  0  0  0
    5.8753    9.7648   -2.8910 C   0  0  0  0  0
   -0.0856    0.0725    0.9132 C   0  0  0  0  0
   -0.4494   -1.0498    0.6208 O   0  0  0  0  0
   -0.6920    1.3746    0.2989 C   0  0  0  0  0
   -1.4555    1.4515   -0.6385 O   0  0  0  0  0
   -0.2650    2.4585    0.9818 O   0  0  0  0  0
    0.8509    0.3637    1.8440 O   0  0  0  0  0
    2.9341    1.1918   -3.7545 H   0  0  0  0  0
    1.2961    0.9604   -3.1304 H   0  0  0  0  0
    2.4075   -0.4217   -3.1585 H   0  0  0  0  0
    4.7159   -0.1361   -3.1263 H   0  0  0  0  0
    5.8916   -0.2277   -1.8080 H   0  0  0  0  0
    5.6307    1.3188   -2.6676 H   0  0  0  0  0
    5.4020    0.5139    0.3122 H   0  0  0  0  0
    3.8068    1.1034    0.7331 H   0  0  0  0  0
    6.5848    5.2113   -0.8980 H   0  0  0  0  0
    6.6321    5.2247    0.8626 H   0  0  0  0  0
    4.6409    5.8770    2.1223 H   0  0  0  0  0
    3.3654    5.0378    1.1974 H   0  0  0  0  0
    2.4296    7.1181    0.4164 H   0  0  0  0  0
    2.7836    7.4495    2.1235 H   0  0  0  0  0
    3.7887    9.0250    0.1455 H   0  0  0  0  0
    4.7414    8.6578    1.5932 H   0  0  0  0  0
    6.2746    7.5592    0.3956 H   0  0  0  0  0
    4.3897    7.8524   -2.0175 H   0  0  0  0  0
    6.0651    7.2567   -2.1212 H   0  0  0  0  0
    6.2770   10.7809   -2.8527 H   0  0  0  0  0
    4.8562    9.8079   -3.2873 H   0  0  0  0  0
    6.5103    9.1612   -3.5464 H   0  0  0  0  0
   -0.6551    3.2028    0.4736 H   0  0  0  0  0
    0.9840    1.3401    1.8302 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  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 27  1  0  0  0
  5 28  1  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  6 31  1  0  0  0
  7  8  3  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
  9 33  1  0  0  0
 10 14  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 13 39  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 17 43  1  0  0  0
 17 44  1  0  0  0
 17 45  1  0  0  0
 18 23  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 46  1  0  0  0
 23 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1201922

>  <PubChem CID>
14896477

>  <Formula>
C15H24N2O6

>  <Molecular Weight>
328.365000

>  <IUPAC Name>
N-[4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]but-2-ynyl]-N-methylacetamide;oxalic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C13H22N2O2.C2H2O4/c1-12(16)14(2)8-4-5-9-15-10-6-7-13(15)11-17-3;3-1(4)2(5)6/h13H,6-11H2,1-3H3;(H,3,4)(H,5,6)/t13-;/m0./s1

>  <InChI Key>
PVWAZTZBOWEEEI-ZOWNYOTGSA-N

