
 CID 44285288

 42 40  0  0  0  0  0  0  0  0999 V2000
    2.7702   -1.6821    0.4766 C   0  0  0  0  0
    3.3950   -0.4122    0.9633 C   0  0  0  0  0
    3.9094    0.4331    0.1284 N   0  0  0  0  0
    4.4722    1.4998    0.8473 O   0  0  0  0  0
    5.1862    2.3597   -0.0466 C   0  0  0  0  0
    6.6856    2.0515   -0.0876 C   0  0  0  0  0
    6.9977    0.6238   -0.5850 C   0  0  0  0  0
    8.4518    0.4969   -0.8367 N   0  0  0  0  0
    8.8439   -0.8755   -1.2020 C   0  0  0  0  0
    8.2698   -1.3163   -2.5497 C   0  0  0  0  0
   10.3735   -0.9436   -1.2538 C   0  0  0  0  0
    7.3314    3.0003   -0.9521 O   0  0  0  0  0
    0.3476    0.4630   -1.3184 C   0  0  0  0  0
    0.0716    1.6631   -0.7935 C   0  0  0  0  0
   -1.0857    1.7847    0.1000 C   0  0  0  0  0
   -1.7997    0.8892    0.5009 O   0  0  0  0  0
   -1.2728    3.0672    0.4416 O   0  0  0  0  0
    1.4058    0.2493   -2.3126 C   0  0  0  0  0
    1.3081   -0.5973   -3.1836 O   0  0  0  0  0
    2.4639    1.0659   -2.1878 O   0  0  0  0  0
    3.0841   -2.5041    1.1255 H   0  0  0  0  0
    3.0712   -1.8940   -0.5525 H   0  0  0  0  0
    1.6826   -1.5913    0.5315 H   0  0  0  0  0
    3.3621   -0.2183    2.0499 H   0  0  0  0  0
    5.0444    3.3852    0.3130 H   0  0  0  0  0
    4.7528    2.3381   -1.0540 H   0  0  0  0  0
    7.1142    2.1775    0.9144 H   0  0  0  0  0
    6.4566    0.4562   -1.5216 H   0  0  0  0  0
    6.6703   -0.1116    0.1570 H   0  0  0  0  0
    8.9534    0.7588    0.0150 H   0  0  0  0  0
    8.5063   -1.5711   -0.4237 H   0  0  0  0  0
    8.5344   -0.6130   -3.3471 H   0  0  0  0  0
    7.1795   -1.4020   -2.5165 H   0  0  0  0  0
    8.6590   -2.3015   -2.8303 H   0  0  0  0  0
   10.7807   -0.2721   -2.0185 H   0  0  0  0  0
   10.7069   -1.9605   -1.4888 H   0  0  0  0  0
   10.8155   -0.6684   -0.2900 H   0  0  0  0  0
    8.0828    2.5086   -1.3477 H   0  0  0  0  0
   -0.2758   -0.4062   -1.1272 H   0  0  0  0  0
    0.6216    2.5633   -1.0334 H   0  0  0  0  0
   -2.0701    3.0508    1.0113 H   0  0  0  0  0
    2.7150    1.2227   -1.2500 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  2  0  0  0
  2 24  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 25  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 44285288

>  <PubChem CID>
44285288

>  <Formula>
C12H22N2O6

>  <Molecular Weight>
290.316000

>  <IUPAC Name>
(E)-but-2-enedioic acid;1-[(E)-ethylideneamino]oxy-3-(propan-2-ylamino)propan-2-ol

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C8H18N2O2.C4H4O4/c1-4-10-12-6-8(11)5-9-7(2)3;5-3(6)1-2-4(7)8/h4,7-9,11H,5-6H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b10-4+;2-1+

>  <InChI Key>
BIQVHTUFNCTQQV-XPMHIUKKSA-N

