
 CHEMBL1201926

 40 39  0  0  0  0  0  0  0  0999 V2000
    2.3775    0.5970   -3.0311 C   0  0  0  0  0
    2.8051    0.9651   -1.6310 C   0  0  0  0  0
    1.9659    1.3685   -0.8209 O   0  0  0  0  0
    4.1494    0.8015   -1.3212 N   0  0  0  0  0
    5.1812    0.4742   -2.2971 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
    4.9061    6.0507    0.0647 N   0  0  0  0  0
    3.9849    6.0392   -1.0744 C   0  0  0  0  0
    2.7831    6.7999   -0.5492 C   0  0  0  0  0
    2.6603    6.2734    0.8648 C   0  0  0  0  0
    4.1010    6.0143    1.2975 C   0  0  0  0  0
    2.0617    7.1905    1.6592 F   0  0  0  0  0
   -0.4551   -0.1305    0.9716 C   0  0  0  0  0
   -0.7347   -1.1883    1.5071 O   0  0  0  0  0
   -1.3512    0.5587   -0.0967 C   0  0  0  0  0
   -1.1693    1.6938   -0.4873 O   0  0  0  0  0
   -2.3470   -0.2120   -0.5509 O   0  0  0  0  0
    0.6318    0.6048    1.2651 O   0  0  0  0  0
    2.9182    1.1973   -3.7662 H   0  0  0  0  0
    1.3077    0.7988   -3.1476 H   0  0  0  0  0
    2.5422   -0.4699   -3.2040 H   0  0  0  0  0
    4.7795   -0.0719   -3.1526 H   0  0  0  0  0
    5.9441   -0.1510   -1.8237 H   0  0  0  0  0
    5.6364    1.4025   -2.6535 H   0  0  0  0  0
    5.3982    0.5123    0.3175 H   0  0  0  0  0
    3.7977    1.1052    0.7228 H   0  0  0  0  0
    6.5759    5.2385   -0.8993 H   0  0  0  0  0
    6.6574    5.2116    0.8447 H   0  0  0  0  0
    3.6741    5.0274   -1.3606 H   0  0  0  0  0
    4.4202    6.5301   -1.9501 H   0  0  0  0  0
    2.9624    7.8818   -0.5421 H   0  0  0  0  0
    1.8793    6.6128   -1.1360 H   0  0  0  0  0
    2.0726    5.3485    0.8875 H   0  0  0  0  0
    4.4480    6.7940    1.9840 H   0  0  0  0  0
    4.1529    5.0599    1.8329 H   0  0  0  0  0
   -2.8419    0.3503   -1.1840 H   0  0  0  0  0
    0.8186    1.2722    0.5508 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
 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 39  1  0  0  0
 21 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1201926

>  <PubChem CID>
14896492

>  <Formula>
C13H19FN2O5

>  <Molecular Weight>
302.302000

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

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

>  <InChI Std. ID>
InChI=1S/C11H17FN2O.C2H2O4/c1-10(15)13(2)6-3-4-7-14-8-5-11(12)9-14;3-1(4)2(5)6/h11H,5-9H2,1-2H3;(H,3,4)(H,5,6)

>  <InChI Key>
VJWPSUPQBWXQBS-UHFFFAOYSA-N

