
 CHEMBL2059223

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4428   -0.4098    0.2979 C   0  0  0  0  0
    2.2248    1.0846    0.1143 C   0  0  0  0  0
    3.4352    1.8015   -0.4894 C   0  0  0  0  0
    4.6425    1.7489    0.4048 C   0  0  0  0  0
    5.9450    2.3945    0.0385 C   0  0  0  0  0
    5.8250    0.8441    0.1034 C   0  0  0  0  0
    6.2395    0.4461   -1.2883 C   0  0  0  0  0
    6.4633    1.5318   -2.0867 C   0  0  0  0  0
    6.2703    2.8311   -1.4046 C   0  0  0  0  0
    6.9382    1.0198   -3.3073 C   0  0  0  0  0
    7.0233   -0.3343   -3.2323 N   0  0  0  0  0
    6.6502   -0.6411   -1.9651 N   0  0  0  0  0
    7.3322    1.7986   -4.4832 C   0  0  0  0  0
    7.2905    3.0198   -4.5639 O   0  0  0  0  0
    7.7738    1.0756   -5.5423 O   0  0  0  0  0
    1.5264   -0.8793    0.6700 H   0  0  0  0  0
    3.2367   -0.6113    1.0236 H   0  0  0  0  0
    2.7098   -0.8886   -0.6493 H   0  0  0  0  0
    1.9684    1.5321    1.0818 H   0  0  0  0  0
    1.3623    1.2362   -0.5456 H   0  0  0  0  0
    3.1667    2.8541   -0.6405 H   0  0  0  0  0
    3.6386    1.3845   -1.4815 H   0  0  0  0  0
    4.3559    1.8607    1.4476 H   0  0  0  0  0
    6.5284    2.8990    0.7953 H   0  0  0  0  0
    6.1466    0.2283    0.9313 H   0  0  0  0  0
    7.1895    3.4246   -1.4185 H   0  0  0  0  0
    5.4512    3.4106   -1.8388 H   0  0  0  0  0
    6.6913   -1.6097   -1.6658 H   0  0  0  0  0
    7.9836    1.7557   -6.2103 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>
CHEMBL2059223

>  <PubChem CID>
57412217

>  <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+/m0/s1

>  <InChI Key>
CSMSFPLNDIGDBG-VMHSAVOQSA-N

