
 CHEMBL2057603

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.7335    2.3272    1.6260 C   0  0  0  0  0
    2.8564    1.5009    1.3506 O   0  0  0  0  0
    3.5295    1.9139    0.1627 C   0  0  0  0  0
    4.7265    1.0370   -0.0174 C   0  0  0  0  0
    5.9865    1.1941    0.7809 C   0  0  0  0  0
    5.9711    1.5137   -0.7427 C   0  0  0  0  0
    6.4138    2.9517   -0.7617 C   0  0  0  0  0
    6.5649    3.4567    0.4992 C   0  0  0  0  0
    6.2910    2.4784    1.5788 C   0  0  0  0  0
    7.0578    4.7632    0.3309 C   0  0  0  0  0
    7.2292    5.0200   -0.9927 N   0  0  0  0  0
    6.8954    3.8666   -1.6217 N   0  0  0  0  0
    7.3838    5.7164    1.3927 C   0  0  0  0  0
    7.2603    5.5016    2.5932 O   0  0  0  0  0
    7.8536    6.9180    0.9768 O   0  0  0  0  0
    1.2535    1.9635    2.5385 H   0  0  0  0  0
    1.0106    2.2771    0.8061 H   0  0  0  0  0
    2.0496    3.3624    1.7875 H   0  0  0  0  0
    3.7889    2.9744    0.2385 H   0  0  0  0  0
    2.8586    1.7871   -0.6948 H   0  0  0  0  0
    4.4078    0.0161   -0.2088 H   0  0  0  0  0
    6.5138    0.3177    1.1281 H   0  0  0  0  0
    6.3281    0.8519   -1.5189 H   0  0  0  0  0
    7.1744    2.3288    2.2070 H   0  0  0  0  0
    5.4418    2.7722    2.2015 H   0  0  0  0  0
    7.0064    3.8109   -2.6287 H   0  0  0  0  0
    8.0093    7.4027    1.8097 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>
CHEMBL2057603

>  <PubChem CID>
57413544

>  <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-JHYUDYDFSA-N

