
 MLS000807054

 36 36  0  0  0  0  0  0  0  0999 V2000
    8.2710   -0.4449   -0.1906 C   0  0  0  0  0
    7.0672    0.2989   -0.3362 O   0  0  0  0  0
    7.0928    1.1059   -1.5162 C   0  0  0  0  0
    5.8393    1.9824   -1.5636 C   0  0  0  0  0
    5.7057    2.8412   -0.4156 O   0  0  0  0  0
    6.6054    3.8531   -0.3072 C   0  0  0  0  0
    7.5385    4.0484   -1.0788 O   0  0  0  0  0
    6.3795    4.6838    0.9687 C   0  0  0  0  0
    4.9013    4.9242    1.2890 C   0  0  0  0  0
    4.2293    5.8429    0.3034 C   0  0  0  0  0
    3.3504    6.6445    0.5697 O   0  0  0  0  0
    4.6005    5.6547   -0.9753 O   0  0  0  0  0
    7.1470    4.1146    2.1152 N   0  0  0  0  0
    6.6674    2.7976    2.5576 C   0  0  0  0  0
    7.4482    2.2989    3.7257 C   0  0  0  0  0
    8.0768    2.9042    4.7961 C   0  0  0  0  0
    8.6162    1.8618    5.5875 C   0  0  0  0  0
    8.2809    0.6881    4.9558 C   0  0  0  0  0
    7.5747    0.9424    3.8253 O   0  0  0  0  0
    8.2130   -1.0192    0.7374 H   0  0  0  0  0
    9.1338    0.2262   -0.1311 H   0  0  0  0  0
    8.3920   -1.1390   -1.0279 H   0  0  0  0  0
    7.1113    0.4519   -2.3954 H   0  0  0  0  0
    8.0019    1.7140   -1.5153 H   0  0  0  0  0
    4.9511    1.3419   -1.5609 H   0  0  0  0  0
    5.8104    2.5861   -2.4780 H   0  0  0  0  0
    6.8291    5.6647    0.7588 H   0  0  0  0  0
    4.8263    5.4164    2.2662 H   0  0  0  0  0
    4.3181    3.9987    1.3318 H   0  0  0  0  0
    4.0291    6.2699   -1.4847 H   0  0  0  0  0
    8.1221    4.0101    1.8254 H   0  0  0  0  0
    6.7529    2.0647    1.7507 H   0  0  0  0  0
    5.6174    2.8506    2.8639 H   0  0  0  0  0
    8.1287    3.9687    4.9774 H   0  0  0  0  0
    9.1747    1.9528    6.5082 H   0  0  0  0  0
    8.4559   -0.3565    5.1708 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  4 26  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  8 27  1  0  0  0
  9 10  1  0  0  0
  9 28  1  0  0  0
  9 29  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 30  1  0  0  0
 13 14  1  0  0  0
 13 31  1  0  0  0
 14 15  1  0  0  0
 14 32  1  0  0  0
 14 33  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 34  1  0  0  0
 17 18  2  0  0  0
 17 35  1  0  0  0
 18 19  1  0  0  0
 18 36  1  0  0  0
M  END

>  <Chemical Name>
MLS000807054

>  <PubChem CID>
3259549

>  <Formula>
C12H17NO6

>  <Molecular Weight>
271.269000

>  <IUPAC Name>
3-(furan-2-ylmethylamino)-4-(2-methoxyethoxy)-4-oxobutanoic acid

>  <XlogP>
-2.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COCCOC(=O)C(CC(=O)O)NCC1=CC=CO1

>  <Isomeric SMILES>
COCCOC(=O)C(CC(=O)O)NCC1=CC=CO1

>  <InChI Std. ID>
InChI=1S/C12H17NO6/c1-17-5-6-19-12(16)10(7-11(14)15)13-8-9-3-2-4-18-9/h2-4,10,13H,5-8H2,1H3,(H,14,15)

>  <InChI Key>
AYWWNXNKVVOLRI-UHFFFAOYSA-N

