
 CID 44285273

 48 46  0  0  0  0  0  0  0  0999 V2000
    9.3976   -0.4270   -2.0405 C   0  0  0  0  0
    8.2713   -1.1392   -1.3027 C   0  0  0  0  0
    7.6346   -0.2515   -0.2402 C   0  0  0  0  0
    7.1005    0.9186   -0.8615 O   0  0  0  0  0
    7.0513    1.9438    0.0930 N   0  0  0  0  0
    7.1664    3.0830   -0.5133 C   0  0  0  0  0
    7.2299    4.3959    0.2437 C   0  0  0  0  0
    6.4016    4.3279    1.5477 C   0  0  0  0  0
    6.4444    5.5938    2.2966 N   0  0  0  0  0
    5.8128    5.5843    3.6318 C   0  0  0  0  0
    4.3232    5.2006    3.6057 C   0  0  0  0  0
    6.5456    4.6309    4.5897 C   0  0  0  0  0
    5.9485    7.0164    4.1894 C   0  0  0  0  0
    8.6067    4.6784    0.5017 O   0  0  0  0  0
   -0.4297    0.3850   -2.0554 C   0  0  0  0  0
   -1.2728    1.2033   -1.4158 C   0  0  0  0  0
   -1.8965    0.7436   -0.1725 C   0  0  0  0  0
   -1.5578   -0.2085    0.5026 O   0  0  0  0  0
   -2.9635    1.4983    0.1211 O   0  0  0  0  0
    0.1773    0.8275   -3.3206 C   0  0  0  0  0
   -0.0209    1.9098   -3.8367 O   0  0  0  0  0
    0.9814   -0.1131   -3.8533 O   0  0  0  0  0
    9.9034   -1.1200   -2.7196 H   0  0  0  0  0
   10.1402   -0.0337   -1.3387 H   0  0  0  0  0
    9.0147    0.4077   -2.6368 H   0  0  0  0  0
    8.6631   -2.0453   -0.8280 H   0  0  0  0  0
    7.5145   -1.4445   -2.0341 H   0  0  0  0  0
    8.3906    0.0240    0.5062 H   0  0  0  0  0
    6.8232   -0.7841    0.2672 H   0  0  0  0  0
    7.2898    3.1422   -1.6100 H   0  0  0  0  0
    6.8529    5.1813   -0.4194 H   0  0  0  0  0
    6.8176    3.5303    2.1705 H   0  0  0  0  0
    5.3695    4.0637    1.2948 H   0  0  0  0  0
    6.0419    6.3377    1.7248 H   0  0  0  0  0
    3.7346    5.8757    2.9758 H   0  0  0  0  0
    3.8996    5.2415    4.6177 H   0  0  0  0  0
    4.1729    4.1765    3.2472 H   0  0  0  0  0
    7.6170    4.8540    4.6348 H   0  0  0  0  0
    6.4255    3.5832    4.2956 H   0  0  0  0  0
    6.1448    4.7210    5.6063 H   0  0  0  0  0
    7.0017    7.2987    4.3080 H   0  0  0  0  0
    5.4740    7.1049    5.1738 H   0  0  0  0  0
    5.4772    7.7568    3.5318 H   0  0  0  0  0
    8.7793    4.4159    1.4243 H   0  0  0  0  0
   -0.1961   -0.6005   -1.6648 H   0  0  0  0  0
   -1.5343    2.1918   -1.7855 H   0  0  0  0  0
   -3.3408    1.0956    0.9319 H   0  0  0  0  0
    1.0579   -0.9438   -3.3499 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  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  7 14  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
 10 13  1  0  0  0
 10 12  1  0  0  0
 10 11  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
 13 42  1  0  0  0
 13 43  1  0  0  0
 14 44  1  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 16 46  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 47  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 48  1  0  0  0
M  END

>  <Chemical Name>
CID 44285273

>  <PubChem CID>
44285273

>  <Formula>
C14H26N2O6

>  <Molecular Weight>
318.370000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C10H22N2O2.C4H4O4/c1-5-6-14-12-8-9(13)7-11-10(2,3)4;5-3(6)1-2-4(7)8/h8-9,11,13H,5-7H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b12-8+;2-1+

>  <InChI Key>
YOUILIJZVUZTEE-STEBJYADSA-N

