
 CID 44285227

 45 43  0  0  0  0  0  0  0  0999 V2000
    2.1168    0.0252    0.8619 C   0  0  0  0  0
    2.8725    1.2246    0.3285 C   0  0  0  0  0
    3.8438    1.6021    1.3034 O   0  0  0  0  0
    4.2981    2.8962    1.0144 N   0  0  0  0  0
    5.2613    3.1791    1.8322 C   0  0  0  0  0
    5.9547    4.5286    1.7902 C   0  0  0  0  0
    7.4454    4.2937    1.4873 C   0  0  0  0  0
    8.1923    5.5569    1.5514 N   0  0  0  0  0
    9.6196    5.4851    1.1948 C   0  0  0  0  0
   10.1828    6.9081    1.3723 C   0  0  0  0  0
   10.3839    4.5405    2.1371 C   0  0  0  0  0
    9.8372    5.0576   -0.2664 C   0  0  0  0  0
    5.3933    5.3889    0.8010 O   0  0  0  0  0
   -0.2368   -0.4077   -2.2971 C   0  0  0  0  0
   -1.2679    0.3162   -1.8424 C   0  0  0  0  0
   -2.0189   -0.0392   -0.6361 C   0  0  0  0  0
   -3.0042    0.5546   -0.2372 O   0  0  0  0  0
   -1.5069   -1.0827    0.0332 O   0  0  0  0  0
    0.4875    0.0503   -3.4828 C   0  0  0  0  0
    0.2077    0.9917   -4.1981 O   0  0  0  0  0
    1.5736   -0.7105   -3.6824 O   0  0  0  0  0
    1.6084    0.2788    1.7980 H   0  0  0  0  0
    2.8024   -0.7990    1.0835 H   0  0  0  0  0
    1.3729   -0.3200    0.1424 H   0  0  0  0  0
    2.1767    2.0506    0.1421 H   0  0  0  0  0
    3.3849    0.9698   -0.6054 H   0  0  0  0  0
    5.6081    2.4625    2.5983 H   0  0  0  0  0
    5.8287    4.9958    2.7734 H   0  0  0  0  0
    7.5250    3.8574    0.4856 H   0  0  0  0  0
    7.8474    3.5743    2.2083 H   0  0  0  0  0
    7.7093    6.2262    0.9431 H   0  0  0  0  0
    9.6769    7.6258    0.7153 H   0  0  0  0  0
   11.2520    6.9419    1.1319 H   0  0  0  0  0
   10.0667    7.2594    2.4045 H   0  0  0  0  0
   10.1030    3.4930    1.9834 H   0  0  0  0  0
   10.1963    4.7900    3.1881 H   0  0  0  0  0
   11.4651    4.6109    1.9713 H   0  0  0  0  0
    9.5152    4.0268   -0.4470 H   0  0  0  0  0
   10.8994    5.1099   -0.5334 H   0  0  0  0  0
    9.2914    5.7089   -0.9585 H   0  0  0  0  0
    4.4658    5.1012    0.6936 H   0  0  0  0  0
    0.1111   -1.3134   -1.8163 H   0  0  0  0  0
   -1.6029    1.2199   -2.3412 H   0  0  0  0  0
   -2.0997   -1.1754    0.8089 H   0  0  0  0  0
    1.9988   -0.3180   -4.4738 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
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  6 13  1  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  7  8  1  0  0  0
  7 29  1  0  0  0
  7 30  1  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  9 12  1  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
 10 32  1  0  0  0
 10 33  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 44285227

>  <PubChem CID>
44285227

>  <Formula>
C13H24N2O6

>  <Molecular Weight>
304.343000

>  <IUPAC Name>
(E)-but-2-enedioic acid;(3E)-1-(tert-butylamino)-3-ethoxyiminopropan-2-ol

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

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

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

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

>  <InChI Key>
CEDAETXCGKHVTR-AXGWIPDMSA-N

