
 CID 44285235

 42 40  0  0  0  0  0  0  0  0999 V2000
    3.4203    1.4697    3.2953 C   0  0  0  0  0
    2.7709    1.1221    1.9673 C   0  0  0  0  0
    3.0592    2.1414    1.0031 O   0  0  0  0  0
    4.3117    1.8757    0.4338 N   0  0  0  0  0
    4.9330    2.9922    0.2083 C   0  0  0  0  0
    6.3401    3.0478   -0.3577 C   0  0  0  0  0
    7.0329    1.6687   -0.3558 C   0  0  0  0  0
    8.3586    1.7281   -0.9973 N   0  0  0  0  0
    9.0967    0.4590   -0.9055 C   0  0  0  0  0
    8.4537   -0.6413   -1.7521 C   0  0  0  0  0
   10.5340    0.6933   -1.3786 C   0  0  0  0  0
    6.2425    3.5901   -1.6738 O   0  0  0  0  0
    0.6683    0.1922   -1.2091 C   0  0  0  0  0
    0.1822    1.4180   -0.9781 C   0  0  0  0  0
   -1.0797    1.6476   -0.2648 C   0  0  0  0  0
   -1.5840    2.7430   -0.0958 O   0  0  0  0  0
   -1.6478    0.5281    0.2090 O   0  0  0  0  0
    1.8594   -0.0327   -2.0392 C   0  0  0  0  0
    1.9062   -0.9403   -2.8506 O   0  0  0  0  0
    2.8670    0.8274   -1.8249 O   0  0  0  0  0
    3.0602    2.4389    3.6555 H   0  0  0  0  0
    4.5080    1.5537    3.1925 H   0  0  0  0  0
    3.1982    0.7086    4.0478 H   0  0  0  0  0
    1.6845    1.0778    2.0857 H   0  0  0  0  0
    3.1087    0.1444    1.6044 H   0  0  0  0  0
    4.4588    3.9660    0.4247 H   0  0  0  0  0
    6.9096    3.7605    0.2489 H   0  0  0  0  0
    6.4060    0.9626   -0.9109 H   0  0  0  0  0
    7.1216    1.3103    0.6772 H   0  0  0  0  0
    8.9086    2.4722   -0.5653 H   0  0  0  0  0
    9.1418    0.1296    0.1403 H   0  0  0  0  0
    8.3149   -0.3166   -2.7894 H   0  0  0  0  0
    7.4784   -0.9382   -1.3540 H   0  0  0  0  0
    9.0819   -1.5388   -1.7639 H   0  0  0  0  0
   10.5646    1.0456   -2.4161 H   0  0  0  0  0
   11.1161   -0.2335   -1.3227 H   0  0  0  0  0
   11.0403    1.4363   -0.7522 H   0  0  0  0  0
    6.3986    2.8511   -2.2926 H   0  0  0  0  0
    0.1398   -0.7106   -0.9201 H   0  0  0  0  0
    0.6620    2.3153   -1.3533 H   0  0  0  0  0
   -2.4776    0.8405    0.6276 H   0  0  0  0  0
    2.8723    1.2972   -0.9614 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 26  1  0  0  0
  6 12  1  0  0  0
  6  7  1  0  0  0
  6 27  1  0  0  0
  7  8  1  0  0  0
  7 28  1  0  0  0
  7 29  1  0  0  0
  8  9  1  0  0  0
  8 30  1  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
  9 31  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
 13 18  1  0  0  0
 13 14  2  0  0  0
 13 39  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 41  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 42  1  0  0  0
M  END

>  <Chemical Name>
CID 44285235

>  <PubChem CID>
44285235

>  <Formula>
C12H22N2O6

>  <Molecular Weight>
290.316000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C8H18N2O2.C4H4O4/c1-4-12-10-6-8(11)5-9-7(2)3;5-3(6)1-2-4(7)8/h6-9,11H,4-5H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b10-6+;2-1+

>  <InChI Key>
FZZNSNUZOLBVKD-OATOSIDGSA-N

