
 CHEMBL2057604

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.7977    2.1778    1.9405 C   0  0  0  0  0
    2.9086    1.3818    1.5523 O   0  0  0  0  0
    3.4160    1.7751    0.2785 C   0  0  0  0  0
    4.6120    0.9297   -0.0209 C   0  0  0  0  0
    5.9114    1.0696    0.7137 C   0  0  0  0  0
    5.8087    1.4601   -0.7899 C   0  0  0  0  0
    6.2409    2.9017   -0.7627 C   0  0  0  0  0
    6.4527    3.3486    0.5113 C   0  0  0  0  0
    6.2389    2.3194    1.5561 C   0  0  0  0  0
    6.9390    4.6621    0.3807 C   0  0  0  0  0
    7.0446    4.9809   -0.9363 N   0  0  0  0  0
    6.6800    3.8573   -1.6013 N   0  0  0  0  0
    7.3226    5.5627    1.4693 C   0  0  0  0  0
    7.2512    5.2942    2.6631 O   0  0  0  0  0
    7.7888    6.7772    1.0872 O   0  0  0  0  0
    1.4767    1.8587    2.9357 H   0  0  0  0  0
    0.9668    2.0380    1.2426 H   0  0  0  0  0
    2.0774    3.2349    1.9877 H   0  0  0  0  0
    3.6487    2.8446    0.2889 H   0  0  0  0  0
    2.6496    1.6006   -0.4855 H   0  0  0  0  0
    4.2973   -0.0874   -0.2373 H   0  0  0  0  0
    6.4688    0.1869    0.9903 H   0  0  0  0  0
    6.1327    0.8401   -1.6137 H   0  0  0  0  0
    7.1513    2.1521    2.1363 H   0  0  0  0  0
    5.4169    2.5760    2.2296 H   0  0  0  0  0
    6.7456    3.8473   -2.6138 H   0  0  0  0  0
    7.9884    7.2204    1.9336 H   0  0  0  0  0
  1  2  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 19  1  0  0  0
  3 20  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4 21  1  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  5 22  1  0  0  0
  6  7  1  0  0  0
  6 23  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8 10  1  0  0  0
  8  9  1  0  0  0
  9 24  1  0  0  0
  9 25  1  0  0  0
 10 11  2  0  0  0
 10 13  1  0  0  0
 11 12  1  0  0  0
 12 26  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 27  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2057604

>  <PubChem CID>
57412302

>  <Formula>
C10H12N2O3

>  <Molecular Weight>
208.217000

>  <IUPAC Name>


>  <XlogP>
0.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COCC1C2C1C3=C(C2)C(=NN3)C(=O)O

>  <Isomeric SMILES>
COC[C@H]1[C@H]2[C@@H]1C3=C(C2)C(=NN3)C(=O)O

>  <InChI Std. ID>
InChI=1S/C10H12N2O3/c1-15-3-6-4-2-5-8(7(4)6)11-12-9(5)10(13)14/h4,6-7H,2-3H2,1H3,(H,11,12)(H,13,14)/t4-,6-,7-/m0/s1

>  <InChI Key>
APQANBAOGDTTDE-QTSITTDLSA-N

