
 CHEMBL1201907

 37 36  0  0  0  0  0  0  0  0999 V2000
    1.8514   -0.3155   -0.1921 C   0  0  0  0  0
    1.9575    0.8101   -1.1918 C   0  0  0  0  0
    1.1228    0.8912   -2.0985 O   0  0  0  0  0
    2.9895    1.7191   -1.0326 N   0  0  0  0  0
    3.2013    2.7401   -2.0480 C   0  0  0  0  0
    3.9939    1.6401    0.0260 C   0  0  0  0  0
    5.0631    0.7117   -0.3445 C   0  0  0  0  0
    5.8936   -0.0835   -0.6997 C   0  0  0  0  0
    6.8299   -1.0914   -1.2197 C   0  0  0  0  0
    7.3104   -0.7137   -2.5512 N   0  0  0  0  0
    7.9250   -1.8849   -3.2329 C   0  0  0  0  0
    7.2116   -1.4237   -4.5180 C   0  0  0  0  0
    6.2114   -0.7606   -3.5548 C   0  0  0  0  0
   -2.0370    0.1547   -2.0139 C   0  0  0  0  0
   -3.0375   -0.5191   -1.8472 O   0  0  0  0  0
   -1.7564    1.4476   -1.2048 C   0  0  0  0  0
   -1.4125    2.5030   -1.7008 O   0  0  0  0  0
   -1.8698    1.2757    0.1181 O   0  0  0  0  0
   -1.0704   -0.1152   -2.9082 O   0  0  0  0  0
    2.7509   -0.9344   -0.2132 H   0  0  0  0  0
    1.0019   -0.9521   -0.4603 H   0  0  0  0  0
    1.6725    0.0788    0.8106 H   0  0  0  0  0
    2.4252    2.7255   -2.8174 H   0  0  0  0  0
    4.1710    2.5718   -2.5263 H   0  0  0  0  0
    3.1981    3.7218   -1.5652 H   0  0  0  0  0
    3.5200    1.3116    0.9554 H   0  0  0  0  0
    4.3933    2.6433    0.2106 H   0  0  0  0  0
    6.3340   -2.0711   -1.2135 H   0  0  0  0  0
    7.6900   -1.1679   -0.5438 H   0  0  0  0  0
    7.5977   -2.8737   -2.8862 H   0  0  0  0  0
    9.0177   -1.8703   -3.2751 H   0  0  0  0  0
    7.7893   -0.7153   -5.1228 H   0  0  0  0  0
    6.8098   -2.2102   -5.1607 H   0  0  0  0  0
    5.8427    0.2199   -3.8712 H   0  0  0  0  0
    5.3549   -1.3989   -3.3027 H   0  0  0  0  0
   -1.6905    2.1608    0.4945 H   0  0  0  0  0
   -0.2814    0.4788   -2.7906 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  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 23  1  0  0  0
  5 24  1  0  0  0
  5 25  1  0  0  0
  6  7  1  0  0  0
  6 26  1  0  0  0
  6 27  1  0  0  0
  7  8  3  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 28  1  0  0  0
  9 29  1  0  0  0
 10 13  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 30  1  0  0  0
 11 31  1  0  0  0
 12 13  1  0  0  0
 12 32  1  0  0  0
 12 33  1  0  0  0
 13 34  1  0  0  0
 13 35  1  0  0  0
 14 19  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 36  1  0  0  0
 19 37  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1201907

>  <PubChem CID>
14896518

>  <Formula>
C12H18N2O5

>  <Molecular Weight>
270.285000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(=O)N(C)CC#CCN1CCC1.C(=O)(C(=O)O)O

>  <Isomeric SMILES>
CC(=O)N(C)CC#CCN1CCC1.C(=O)(C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C10H16N2O.C2H2O4/c1-10(13)11(2)6-3-4-7-12-8-5-9-12;3-1(4)2(5)6/h5-9H2,1-2H3;(H,3,4)(H,5,6)

>  <InChI Key>
CCVBLFOZVJDPLC-UHFFFAOYSA-N

