
 CHEMBL2059222

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.5514   -0.3429   -0.1292 C   0  0  0  0  0
    2.3938    1.1532   -0.3562 C   0  0  0  0  0
    3.6808    1.8303   -0.8331 C   0  0  0  0  0
    4.7842    1.7567    0.1849 C   0  0  0  0  0
    6.1510    2.3183   -0.0678 C   0  0  0  0  0
    5.9397    0.7803    0.0492 C   0  0  0  0  0
    6.4755    0.2963   -1.2718 C   0  0  0  0  0
    6.8411    1.3297   -2.0861 C   0  0  0  0  0
    6.6484    2.6683   -1.4854 C   0  0  0  0  0
    7.4170    0.7365   -3.2253 C   0  0  0  0  0
    7.4197   -0.6157   -3.0834 N   0  0  0  0  0
    6.8962   -0.8415   -1.8524 N   0  0  0  0  0
    7.9784    1.4353   -4.3818 C   0  0  0  0  0
    8.0061    2.6537   -4.5222 O   0  0  0  0  0
    8.5023    0.6427   -5.3488 O   0  0  0  0  0
    1.5838   -0.7878    0.1248 H   0  0  0  0  0
    3.2383   -0.5501    0.6970 H   0  0  0  0  0
    2.9295   -0.8409   -1.0274 H   0  0  0  0  0
    2.0439    1.6225    0.5708 H   0  0  0  0  0
    1.6135    1.3148   -1.1095 H   0  0  0  0  0
    3.4601    2.8880   -1.0213 H   0  0  0  0  0
    3.9767    1.3972   -1.7945 H   0  0  0  0  0
    4.3962    1.9298    1.1858 H   0  0  0  0  0
    6.6799    2.8278    0.7250 H   0  0  0  0  0
    6.1395    0.1896    0.9319 H   0  0  0  0  0
    7.5941    3.2151   -1.4266 H   0  0  0  0  0
    5.9109    3.2651   -2.0289 H   0  0  0  0  0
    6.8531   -1.7953   -1.5094 H   0  0  0  0  0
    8.8204    1.2776   -6.0179 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
  2 19  1  0  0  0
  2 20  1  0  0  0
  3  4  1  0  0  0
  3 21  1  0  0  0
  3 22  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4 23  1  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  5 24  1  0  0  0
  6  7  1  0  0  0
  6 25  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 26  1  0  0  0
  9 27  1  0  0  0
 10 11  2  0  0  0
 10 13  1  0  0  0
 11 12  1  0  0  0
 12 28  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 29  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2059222

>  <PubChem CID>
57413446

>  <Formula>
C11H14N2O2

>  <Molecular Weight>
206.245000

>  <IUPAC Name>


>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCC1C2C1C3=C(C2)C(=NN3)C(=O)O

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

>  <InChI Std. ID>
InChI=1S/C11H14N2O2/c1-2-3-5-6-4-7-9(8(5)6)12-13-10(7)11(14)15/h5-6,8H,2-4H2,1H3,(H,12,13)(H,14,15)/t5-,6+,8-/m1/s1

>  <InChI Key>
CSMSFPLNDIGDBG-GKROBHDKSA-N

