
 CID 44285175

 48 46  0  0  0  0  0  0  0  0999 V2000
    4.0744    2.5696   -5.0321 C   0  0  0  0  0
    3.8998    3.7848   -4.1418 C   0  0  0  0  0
    4.0853    3.3871   -2.7057 C   0  0  0  0  0
    5.1901    3.6522   -2.0910 N   0  0  0  0  0
    5.1201    3.1396   -0.7877 O   0  0  0  0  0
    6.3636    3.3865   -0.1261 C   0  0  0  0  0
    6.5321    4.8622    0.2392 C   0  0  0  0  0
    5.3628    5.3698    1.1077 C   0  0  0  0  0
    5.6371    6.7610    1.5207 N   0  0  0  0  0
    4.6943    7.3235    2.5094 C   0  0  0  0  0
    3.2327    7.2535    2.0370 C   0  0  0  0  0
    4.8419    6.6253    3.8715 C   0  0  0  0  0
    5.0802    8.8054    2.6834 C   0  0  0  0  0
    7.7596    5.0469    0.9601 O   0  0  0  0  0
   -0.2077   -0.2930   -1.3112 C   0  0  0  0  0
   -0.5832    0.9586   -1.0150 C   0  0  0  0  0
   -1.7092    1.2647   -0.1273 C   0  0  0  0  0
   -2.0773    2.3916    0.1487 O   0  0  0  0  0
   -2.3175    0.1793    0.3728 O   0  0  0  0  0
    0.9168   -0.6049   -2.1955 C   0  0  0  0  0
    1.2594   -1.7348   -2.4973 O   0  0  0  0  0
    1.5667    0.4712   -2.6636 O   0  0  0  0  0
    3.9465    2.8431   -6.0836 H   0  0  0  0  0
    3.3429    1.7931   -4.7866 H   0  0  0  0  0
    5.0724    2.1348   -4.9093 H   0  0  0  0  0
    2.8946    4.2014   -4.2572 H   0  0  0  0  0
    4.6303    4.5555   -4.4085 H   0  0  0  0  0
    3.2615    2.8314   -2.2228 H   0  0  0  0  0
    7.1990    3.0367   -0.7455 H   0  0  0  0  0
    6.3832    2.7717    0.7813 H   0  0  0  0  0
    6.5924    5.4683   -0.6727 H   0  0  0  0  0
    5.2888    4.7268    1.9902 H   0  0  0  0  0
    4.4265    5.3087    0.5443 H   0  0  0  0  0
    5.6245    7.3455    0.6814 H   0  0  0  0  0
    3.1106    7.7138    1.0497 H   0  0  0  0  0
    2.5714    7.7844    2.7317 H   0  0  0  0  0
    2.8708    6.2215    1.9764 H   0  0  0  0  0
    5.8862    6.6213    4.2052 H   0  0  0  0  0
    4.4930    5.5879    3.8445 H   0  0  0  0  0
    4.2539    7.1399    4.6405 H   0  0  0  0  0
    6.1172    8.9123    3.0232 H   0  0  0  0  0
    4.4390    9.2958    3.4253 H   0  0  0  0  0
    4.9770    9.3607    1.7434 H   0  0  0  0  0
    7.6281    5.8891    1.4441 H   0  0  0  0  0
   -0.7199   -1.1615   -0.9108 H   0  0  0  0  0
   -0.0747    1.8278   -1.4168 H   0  0  0  0  0
   -3.0306    0.5457    0.9368 H   0  0  0  0  0
    2.2747    0.0738   -3.2143 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  2  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 29  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 44285175

>  <PubChem CID>
44285175

>  <Formula>
C14H26N2O6

>  <Molecular Weight>
318.370000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C10H22N2O2.C4H4O4/c1-5-6-12-14-8-9(13)7-11-10(2,3)4;5-3(6)1-2-4(7)8/h6,9,11,13H,5,7-8H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b12-6+;2-1+

>  <InChI Key>
NDHYIUBMLSUCRK-SMUUFOEFSA-N

