
 CID 44285176

 45 43  0  0  0  0  0  0  0  0999 V2000
    5.0430   -1.7097   -2.6931 C   0  0  0  0  0
    4.3614   -0.3666   -2.8647 C   0  0  0  0  0
    5.2167    0.7308   -2.2971 C   0  0  0  0  0
    4.7649    1.5126   -1.3718 N   0  0  0  0  0
    5.7490    2.4655   -1.0690 O   0  0  0  0  0
    5.1497    3.5418   -0.3451 C   0  0  0  0  0
    5.0998    3.2617    1.1562 C   0  0  0  0  0
    6.5031    2.9890    1.7379 C   0  0  0  0  0
    6.4200    2.9449    3.2135 N   0  0  0  0  0
    7.7074    2.6206    3.8493 C   0  0  0  0  0
    8.7696    3.6984    3.6229 C   0  0  0  0  0
    7.4646    2.4521    5.3519 C   0  0  0  0  0
    4.5295    4.3935    1.8328 O   0  0  0  0  0
   -1.7588    0.5705   -2.8039 C   0  0  0  0  0
   -2.3464    0.8234   -1.6280 C   0  0  0  0  0
   -2.7093   -0.2961   -0.7589 C   0  0  0  0  0
   -2.5704   -1.4819   -0.9893 O   0  0  0  0  0
   -3.2379    0.1577    0.3867 O   0  0  0  0  0
   -1.3886    1.6907   -3.6684 C   0  0  0  0  0
   -1.6327    2.8688   -3.4919 O   0  0  0  0  0
   -0.7036    1.2506   -4.7338 O   0  0  0  0  0
    5.1987   -1.9381   -1.6337 H   0  0  0  0  0
    6.0223   -1.7203   -3.1833 H   0  0  0  0  0
    4.4328   -2.5056   -3.1313 H   0  0  0  0  0
    3.3824   -0.3689   -2.3750 H   0  0  0  0  0
    4.2151   -0.1584   -3.9296 H   0  0  0  0  0
    6.2279    0.8552   -2.7244 H   0  0  0  0  0
    4.1482    3.7645   -0.7355 H   0  0  0  0  0
    5.7485    4.4401   -0.5361 H   0  0  0  0  0
    4.4550    2.3975    1.3549 H   0  0  0  0  0
    7.1632    3.8107    1.4408 H   0  0  0  0  0
    6.9034    2.0498    1.3409 H   0  0  0  0  0
    5.7419    2.2245    3.4736 H   0  0  0  0  0
    8.0783    1.6644    3.4597 H   0  0  0  0  0
    8.4053    4.6885    3.9186 H   0  0  0  0  0
    9.0782    3.7464    2.5739 H   0  0  0  0  0
    9.6692    3.4840    4.2105 H   0  0  0  0  0
    7.0818    3.3749    5.8029 H   0  0  0  0  0
    8.3944    2.1877    5.8675 H   0  0  0  0  0
    6.7411    1.6530    5.5487 H   0  0  0  0  0
    4.9101    4.3571    2.7355 H   0  0  0  0  0
   -1.5352   -0.4321   -3.1488 H   0  0  0  0  0
   -2.5629    1.8269   -1.2801 H   0  0  0  0  0
   -3.4381   -0.6538    0.8979 H   0  0  0  0  0
   -0.4922    2.0675   -5.2324 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  1  0  0  0
  2 25  1  0  0  0
  2 26  1  0  0  0
  3  4  2  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  6 29  1  0  0  0
  7 13  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  8 32  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
 10 12  1  0  0  0
 10 11  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 44285176

>  <PubChem CID>
44285176

>  <Formula>
C13H24N2O6

>  <Molecular Weight>
304.343000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

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

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

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

>  <InChI Key>
TYGOTIAJLOOLSK-IERGNXEDSA-N

