
 CID 44285269

 45 43  0  0  0  0  0  0  0  0999 V2000
    4.1145    0.6321    1.7146 C   0  0  0  0  0
    5.4240    1.3496    1.6408 C   0  0  0  0  0
    6.4742    0.8748    2.2262 N   0  0  0  0  0
    7.5641    1.7071    1.9218 O   0  0  0  0  0
    8.7799    0.9605    2.0446 C   0  0  0  0  0
    9.2024    0.3498    0.6963 C   0  0  0  0  0
    8.1230   -0.5972    0.1341 C   0  0  0  0  0
    8.5916   -1.2643   -1.0918 N   0  0  0  0  0
    7.6115   -2.1612   -1.7331 C   0  0  0  0  0
    7.3111   -3.3736   -0.8356 C   0  0  0  0  0
    6.2979   -1.4488   -2.1017 C   0  0  0  0  0
    8.2678   -2.6678   -3.0312 C   0  0  0  0  0
    9.4596    1.3837   -0.2731 O   0  0  0  0  0
   -0.4737    0.2898   -2.5591 C   0  0  0  0  0
   -1.2342    0.6749   -1.5259 C   0  0  0  0  0
   -0.6980    0.9206   -0.1867 C   0  0  0  0  0
   -1.3797    1.1580    0.7954 O   0  0  0  0  0
    0.6405    0.8822   -0.1156 O   0  0  0  0  0
   -1.1101    0.0615   -3.8571 C   0  0  0  0  0
   -2.2648    0.2874   -4.1616 O   0  0  0  0  0
   -0.2288   -0.4666   -4.7175 O   0  0  0  0  0
    3.3342    1.3410    2.0003 H   0  0  0  0  0
    4.1558   -0.1866    2.4367 H   0  0  0  0  0
    3.8791    0.2331    0.7239 H   0  0  0  0  0
    5.4617    2.2640    1.0230 H   0  0  0  0  0
    8.6848    0.1873    2.8171 H   0  0  0  0  0
    9.5446    1.6698    2.3782 H   0  0  0  0  0
   10.1404   -0.2004    0.8372 H   0  0  0  0  0
    7.2394   -0.0043   -0.1132 H   0  0  0  0  0
    7.8676   -1.3369    0.8986 H   0  0  0  0  0
    8.8690   -0.5224   -1.7411 H   0  0  0  0  0
    8.2346   -3.8703   -0.5152 H   0  0  0  0  0
    6.7066   -4.1164   -1.3690 H   0  0  0  0  0
    6.7518   -3.0913    0.0629 H   0  0  0  0  0
    5.6529   -2.1029   -2.7002 H   0  0  0  0  0
    6.4863   -0.5438   -2.6907 H   0  0  0  0  0
    5.7217   -1.1625   -1.2151 H   0  0  0  0  0
    8.4880   -1.8420   -3.7179 H   0  0  0  0  0
    7.6082   -3.3663   -3.5597 H   0  0  0  0  0
    9.2073   -3.1945   -2.8268 H   0  0  0  0  0
   10.1089    1.9918    0.1185 H   0  0  0  0  0
    0.5941    0.1281   -2.4847 H   0  0  0  0  0
   -2.3067    0.8130   -1.6207 H   0  0  0  0  0
    0.8176    1.0790    0.8283 H   0  0  0  0  0
   -0.7447   -0.5954   -5.5405 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  2  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 26  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 44285269

>  <PubChem CID>
44285269

>  <Formula>
C13H24N2O6

>  <Molecular Weight>
304.343000

>  <IUPAC Name>
(E)-but-2-enedioic acid;1-(tert-butylamino)-3-[(E)-ethylideneamino]oxypropan-2-ol

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C9H20N2O2.C4H4O4/c1-5-11-13-7-8(12)6-10-9(2,3)4;5-3(6)1-2-4(7)8/h5,8,10,12H,6-7H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b11-5+;2-1+

>  <InChI Key>
AOEKXTNATAJARR-IERGNXEDSA-N

