
 CID 44285228

 45 43  0  0  0  0  0  0  0  0999 V2000
    1.6632    2.9332    3.0421 C   0  0  0  0  0
    2.2708    2.6818    1.6731 C   0  0  0  0  0
    3.7241    2.2324    1.7766 C   0  0  0  0  0
    4.2896    2.0636    0.4729 O   0  0  0  0  0
    4.7031    3.3178    0.0056 N   0  0  0  0  0
    5.4487    3.1674   -1.0419 C   0  0  0  0  0
    6.0738    4.3505   -1.7539 C   0  0  0  0  0
    5.3977    5.6791   -1.3531 C   0  0  0  0  0
    6.1266    6.8526   -1.8635 N   0  0  0  0  0
    5.4173    8.1141   -1.6024 C   0  0  0  0  0
    5.3575    8.4451   -0.1092 C   0  0  0  0  0
    6.1377    9.2407   -2.3471 C   0  0  0  0  0
    7.4649    4.3495   -1.4277 O   0  0  0  0  0
    0.3043   -0.0590   -1.1215 C   0  0  0  0  0
   -0.3704    1.0990   -1.1046 C   0  0  0  0  0
   -1.6577    1.2631   -0.4194 C   0  0  0  0  0
   -2.3023    2.2938   -0.4101 O   0  0  0  0  0
   -2.0751    0.1612    0.2196 O   0  0  0  0  0
    1.5965   -0.2201   -1.7910 C   0  0  0  0  0
    2.2249   -1.2619   -1.8298 O   0  0  0  0  0
    2.0508    0.8985   -2.3752 O   0  0  0  0  0
    2.1808    3.7511    3.5535 H   0  0  0  0  0
    1.7260    2.0401    3.6713 H   0  0  0  0  0
    0.6085    3.2085    2.9447 H   0  0  0  0  0
    2.1965    3.5915    1.0658 H   0  0  0  0  0
    1.6926    1.9168    1.1432 H   0  0  0  0  0
    3.7819    1.2633    2.2835 H   0  0  0  0  0
    4.3253    2.9419    2.3584 H   0  0  0  0  0
    5.6936    2.1670   -1.4401 H   0  0  0  0  0
    5.9888    4.1822   -2.8326 H   0  0  0  0  0
    5.3742    5.7446   -0.2601 H   0  0  0  0  0
    4.3626    5.6755   -1.7166 H   0  0  0  0  0
    6.2769    6.7445   -2.8675 H   0  0  0  0  0
    4.3959    8.0538   -1.9986 H   0  0  0  0  0
    6.3544    8.4239    0.3450 H   0  0  0  0  0
    4.7200    7.7410    0.4352 H   0  0  0  0  0
    4.9379    9.4444    0.0509 H   0  0  0  0  0
    7.1736    9.3498   -2.0070 H   0  0  0  0  0
    5.6287   10.1974   -2.1851 H   0  0  0  0  0
    6.1512    9.0547   -3.4268 H   0  0  0  0  0
    7.5811    5.0138   -0.7220 H   0  0  0  0  0
   -0.0651   -0.9536   -0.6323 H   0  0  0  0  0
   -0.0016    1.9928   -1.5947 H   0  0  0  0  0
   -2.9271    0.4323    0.6205 H   0  0  0  0  0
    2.9184    0.6280   -2.7407 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  3  1  0  0  0
  2 25  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  7 13  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  8 32  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
 10 12  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 11 35  1  0  0  0
 11 36  1  0  0  0
 11 37  1  0  0  0
 12 38  1  0  0  0
 12 39  1  0  0  0
 12 40  1  0  0  0
 13 41  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 44  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 45  1  0  0  0
M  END

>  <Chemical Name>
CID 44285228

>  <PubChem CID>
44285228

>  <Formula>
C13H24N2O6

>  <Molecular Weight>
304.343000

>  <IUPAC Name>
(E)-but-2-enedioic acid;(3E)-1-(propan-2-ylamino)-3-propoxyiminopropan-2-ol

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCON=CC(CNC(C)C)O.C(=CC(=O)O)C(=O)O

>  <Isomeric SMILES>
CCCO/N=C/C(CNC(C)C)O.C(=C/C(=O)O)\C(=O)O

>  <InChI Std. ID>
InChI=1S/C9H20N2O2.C4H4O4/c1-4-5-13-11-7-9(12)6-10-8(2)3;5-3(6)1-2-4(7)8/h7-10,12H,4-6H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b11-7+;2-1+

>  <InChI Key>
BYJTXISEZVIXKQ-AXGWIPDMSA-N

