
 CHEMBL1201923

 43 42  0  0  0  0  0  0  0  0999 V2000
    2.1534    0.6115   -2.8505 C   0  0  0  0  0
    2.6944    0.9895   -1.4951 C   0  0  0  0  0
    1.9243    1.4065   -0.6269 O   0  0  0  0  0
    4.0549    0.8046   -1.2824 N   0  0  0  0  0
    5.0042    0.4174   -2.3152 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
    4.8610    5.9998    0.1570 N   0  0  0  0  0
    4.1227    5.8124    1.4121 C   0  0  0  0  0
    3.3200    7.0932    1.5041 C   0  0  0  0  0
    4.3076    8.1534    1.0530 C   0  0  0  0  0
    5.2983    7.4105    0.1396 C   0  0  0  0  0
    5.2945    8.0017   -1.2719 C   0  0  0  0  0
    5.7442    9.2854   -1.2147 F   0  0  0  0  0
   -0.4967    0.2688    0.9688 C   0  0  0  0  0
   -0.8154   -0.8904    0.7767 O   0  0  0  0  0
   -1.1932    1.4876    0.3090 C   0  0  0  0  0
   -0.9468    2.6323    0.6540 O   0  0  0  0  0
   -2.1032    1.1867   -0.6190 O   0  0  0  0  0
    0.4490    0.6746    1.8412 O   0  0  0  0  0
    2.7651    1.0309   -3.6566 H   0  0  0  0  0
    1.1428    1.0195   -2.9624 H   0  0  0  0  0
    2.1023   -0.4790   -2.9359 H   0  0  0  0  0
    4.5326   -0.1931   -3.0875 H   0  0  0  0  0
    5.8133   -0.1701   -1.8704 H   0  0  0  0  0
    5.4158    1.3223   -2.7722 H   0  0  0  0  0
    5.4177    0.5103    0.2603 H   0  0  0  0  0
    3.8517    1.0937    0.7787 H   0  0  0  0  0
    6.4888    5.2513   -0.9484 H   0  0  0  0  0
    6.7158    5.1909    0.7986 H   0  0  0  0  0
    4.7954    5.7236    2.2732 H   0  0  0  0  0
    3.4596    4.9423    1.3839 H   0  0  0  0  0
    2.4638    7.0601    0.8181 H   0  0  0  0  0
    2.9398    7.2794    2.5140 H   0  0  0  0  0
    3.7948    8.9885    0.5676 H   0  0  0  0  0
    4.8400    8.5468    1.9263 H   0  0  0  0  0
    6.3005    7.5301    0.5730 H   0  0  0  0  0
    4.2907    8.0135   -1.7084 H   0  0  0  0  0
    5.9607    7.4494   -1.9405 H   0  0  0  0  0
   -2.4664    2.0442   -0.9117 H   0  0  0  0  0
    0.6128    1.6362    1.7019 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
 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 42  1  0  0  0
 22 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1201923

>  <PubChem CID>
14896481

>  <Formula>
C14H21FN2O5

>  <Molecular Weight>
316.329000

>  <IUPAC Name>
N-[4-[(2S)-2-(fluoromethyl)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#CCN1CCCC1CF.C(=O)(C(=O)O)O

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

>  <InChI Std. ID>
InChI=1S/C12H19FN2O.C2H2O4/c1-11(16)14(2)7-3-4-8-15-9-5-6-12(15)10-13;3-1(4)2(5)6/h12H,5-10H2,1-2H3;(H,3,4)(H,5,6)/t12-;/m0./s1

>  <InChI Key>
BMTRNMXHQYMYQO-YDALLXLXSA-N

