
 CHEMBL1201925

 44 43  0  0  0  0  0  0  0  0999 V2000
    2.5755    0.5524   -3.1576 C   0  0  0  0  0
    2.9332    1.0074   -1.7649 C   0  0  0  0  0
    2.0840    1.5745   -1.0728 O   0  0  0  0  0
    4.2260    0.7519   -1.3275 N   0  0  0  0  0
    5.2381    0.0224   -2.0782 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
    4.8819    6.0259    0.1757 N   0  0  0  0  0
    5.4158    7.3952    0.2008 C   0  0  0  0  0
    4.2361    8.2504   -0.2070 C   0  0  0  0  0
    3.6039    7.4254   -1.3090 C   0  0  0  0  0
    3.8551    5.9661   -0.9028 C   0  0  0  0  0
    2.5635    5.3101   -0.3639 C   0  0  0  0  0
    2.1017    5.9839    0.8082 O   0  0  0  0  0
   -0.3498    0.0534    0.9380 C   0  0  0  0  0
   -0.2916   -1.1570    1.0077 O   0  0  0  0  0
   -1.3171    0.8198   -0.0176 C   0  0  0  0  0
   -2.0456    0.3370   -0.8602 O   0  0  0  0  0
   -1.2770    2.1443    0.2358 O   0  0  0  0  0
    0.3632    0.9057    1.7058 O   0  0  0  0  0
    3.2893    0.9444   -3.8869 H   0  0  0  0  0
    1.5868    0.9403   -3.4216 H   0  0  0  0  0
    2.5406   -0.5395   -3.1961 H   0  0  0  0  0
    4.8755   -0.3449   -3.0384 H   0  0  0  0  0
    5.5549   -0.8420   -1.4851 H   0  0  0  0  0
    6.0956    0.6791   -2.2479 H   0  0  0  0  0
    5.3722    0.5266    0.4016 H   0  0  0  0  0
    3.7483    1.1295    0.6675 H   0  0  0  0  0
    6.5210    5.2518   -0.9319 H   0  0  0  0  0
    6.6932    5.1760    0.8209 H   0  0  0  0  0
    6.2300    7.5305   -0.5228 H   0  0  0  0  0
    5.7847    7.6631    1.1956 H   0  0  0  0  0
    3.5377    8.3774    0.6283 H   0  0  0  0  0
    4.5378    9.2425   -0.5553 H   0  0  0  0  0
    2.5472    7.6721   -1.4511 H   0  0  0  0  0
    4.1248    7.6313   -2.2529 H   0  0  0  0  0
    4.1969    5.4115   -1.7857 H   0  0  0  0  0
    2.7215    4.2614   -0.0998 H   0  0  0  0  0
    1.7669    5.3486   -1.1135 H   0  0  0  0  0
    2.9088    6.0888    1.3508 H   0  0  0  0  0
   -1.9179    2.5224   -0.4054 H   0  0  0  0  0
    0.1734    1.8280    1.4127 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
 16 42  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 43  1  0  0  0
 22 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1201925

>  <PubChem CID>
14896475

>  <Formula>
C14H22N2O6

>  <Molecular Weight>
314.338000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(=O)N(C)CC#CCN1CCCC1CO.C(=O)(C(=O)O)O

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

>  <InChI Std. ID>
InChI=1S/C12H20N2O2.C2H2O4/c1-11(16)13(2)7-3-4-8-14-9-5-6-12(14)10-15;3-1(4)2(5)6/h12,15H,5-10H2,1-2H3;(H,3,4)(H,5,6)/t12-;/m1./s1

>  <InChI Key>
OHKJPEGMESDBMK-UTONKHPSSA-N

