
 CHEMBL1201924

 43 42  0  0  0  0  0  0  0  0999 V2000
    2.0080    0.7106   -2.7393 C   0  0  0  0  0
    2.6299    1.0673   -1.4132 C   0  0  0  0  0
    1.9242    1.5163   -0.5066 O   0  0  0  0  0
    3.9912    0.8469   -1.2668 N   0  0  0  0  0
    4.8864    0.4876   -2.3575 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
    4.8723    6.0171    0.1577 N   0  0  0  0  0
    5.3979    7.3852    0.2358 C   0  0  0  0  0
    4.1604    8.2272    0.0192 C   0  0  0  0  0
    3.4258    7.4832   -1.0796 C   0  0  0  0  0
    3.8850    6.0182   -0.9522 C   0  0  0  0  0
    2.6607    5.1215   -0.7179 C   0  0  0  0  0
    1.8196    5.2410   -1.7866 F   0  0  0  0  0
   -0.2224    0.1438    0.9788 C   0  0  0  0  0
   -0.4951   -1.0240    0.7781 O   0  0  0  0  0
   -0.9347    1.3415    0.2899 C   0  0  0  0  0
   -0.8004    2.4857    0.6848 O   0  0  0  0  0
   -1.7085    1.0134   -0.7483 O   0  0  0  0  0
    0.6912    0.5828    1.8712 O   0  0  0  0  0
    2.4896    1.2611   -3.5511 H   0  0  0  0  0
    0.9488    0.9853   -2.7274 H   0  0  0  0  0
    2.0796   -0.3678   -2.9057 H   0  0  0  0  0
    4.3598   -0.0037   -3.1771 H   0  0  0  0  0
    5.6531   -0.1989   -1.9861 H   0  0  0  0  0
    5.3606    1.3973   -2.7366 H   0  0  0  0  0
    5.4296    0.5034    0.1961 H   0  0  0  0  0
    3.8910    1.0738    0.8121 H   0  0  0  0  0
    6.5366    5.2542   -0.9217 H   0  0  0  0  0
    6.6783    5.1779    0.8336 H   0  0  0  0  0
    6.1298    7.5867   -0.5573 H   0  0  0  0  0
    5.8605    7.5915    1.2057 H   0  0  0  0  0
    3.5483    8.2534    0.9292 H   0  0  0  0  0
    4.3944    9.2570   -0.2654 H   0  0  0  0  0
    2.3432    7.6196   -0.9839 H   0  0  0  0  0
    3.7267    7.8777   -2.0575 H   0  0  0  0  0
    4.3533    5.7366   -1.9049 H   0  0  0  0  0
    2.1073    5.4097    0.1815 H   0  0  0  0  0
    2.9204    4.0681   -0.6397 H   0  0  0  0  0
   -2.0747    1.8634   -1.0649 H   0  0  0  0  0
    0.8421    1.5439    1.7108 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>
CHEMBL1201924

>  <PubChem CID>
14896483

>  <Formula>
C14H21FN2O5

>  <Molecular Weight>
316.329000

>  <IUPAC Name>
N-[4-[(2R)-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-;/m1./s1

>  <InChI Key>
BMTRNMXHQYMYQO-UTONKHPSSA-N

