
 CHEMBL2057611

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2802    0.3085    0.0368 C   0  0  0  0  0
    2.0065    0.5248   -1.2897 C   0  0  0  0  0
    3.0694    1.6180   -1.1764 C   0  0  0  0  0
    4.0382    1.3084   -0.0484 C   0  0  0  0  0
    3.3251    1.1100    1.2793 C   0  0  0  0  0
    2.2641    0.0168    1.1682 C   0  0  0  0  0
    5.3899    1.9710    0.0131 C   0  0  0  0  0
    5.2743    0.4550   -0.3167 C   0  0  0  0  0
    5.9650    0.3756   -1.6516 C   0  0  0  0  0
    6.3452    1.6053   -2.1097 C   0  0  0  0  0
    6.0076    2.7159   -1.1896 C   0  0  0  0  0
    7.0566    1.3662   -3.3010 C   0  0  0  0  0
    7.1290    0.0286   -3.5272 N   0  0  0  0  0
    6.5091   -0.5441   -2.4672 N   0  0  0  0  0
    7.6852    2.3454   -4.1889 C   0  0  0  0  0
    8.3158    2.1143   -5.2128 O   0  0  0  0  0
    7.5292    3.6375   -3.7979 O   0  0  0  0  0
    0.5730   -0.5227   -0.0609 H   0  0  0  0  0
    0.6936    1.2022    0.2829 H   0  0  0  0  0
    1.2821    0.7934   -2.0666 H   0  0  0  0  0
    2.4796   -0.4153   -1.5999 H   0  0  0  0  0
    2.5863    2.5817   -0.9718 H   0  0  0  0  0
    3.5657    1.7197   -2.1460 H   0  0  0  0  0
    2.8555    2.0555    1.5777 H   0  0  0  0  0
    4.0345    0.8441    2.0724 H   0  0  0  0  0
    2.7501   -0.9493    0.9834 H   0  0  0  0  0
    1.7220   -0.0706    2.1164 H   0  0  0  0  0
    5.8175    2.2569    0.9643 H   0  0  0  0  0
    5.4455   -0.3486    0.3857 H   0  0  0  0  0
    6.9074    3.2528   -0.8738 H   0  0  0  0  0
    5.2955    3.4201   -1.6283 H   0  0  0  0  0
    6.4920   -1.5564   -2.4008 H   0  0  0  0  0
    8.0058    4.1190   -4.5055 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  2 21  1  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  3 23  1  0  0  0
  4  7  1  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 24  1  0  0  0
  5 25  1  0  0  0
  6 26  1  0  0  0
  6 27  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  7 28  1  0  0  0
  8  9  1  0  0  0
  8 29  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 12  1  0  0  0
 10 11  1  0  0  0
 11 30  1  0  0  0
 11 31  1  0  0  0
 12 13  2  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
 14 32  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 33  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2057611

>  <PubChem CID>
11658691

>  <Formula>
C13H16N2O2

>  <Molecular Weight>
232.283000

>  <IUPAC Name>


>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CCC2(CC1)C3C2C4=C(C3)C(=NN4)C(=O)O

>  <Isomeric SMILES>
C1CCC2(CC1)C3C2C4=C(C3)C(=NN4)C(=O)O

>  <InChI Std. ID>
InChI=1S/C13H16N2O2/c16-12(17)11-7-6-8-9(10(7)14-15-11)13(8)4-2-1-3-5-13/h8-9H,1-6H2,(H,14,15)(H,16,17)

>  <InChI Key>
ADQXTVQLMDRXSS-UHFFFAOYSA-N

