
 CHEMBL1178768

 33 32  0  0  0  0  0  0  0  0999 V2000
   11.8249    3.7121    3.6538 C   0  0  0  0  0
   11.0128    4.5556    2.6914 C   0  0  0  0  0
    9.6738    4.0654    2.6991 O   0  0  0  0  0
    9.0732    4.3441    1.4625 N   0  0  0  0  0
    7.9428    3.7135    1.4173 C   0  0  0  0  0
    7.0559    3.7869    0.1924 C   0  0  0  0  0
    6.6921    2.3653   -0.2790 C   0  0  0  0  0
    5.9011    1.6545    0.7372 N   0  0  0  0  0
    5.4662    0.2898    0.4004 C   0  0  0  0  0
    4.7540   -0.2488    1.6564 C   0  0  0  0  0
    4.4707    0.2789   -0.7704 C   0  0  0  0  0
    6.6562   -0.6325    0.0879 C   0  0  0  0  0
    5.8709    4.5239    0.4913 O   0  0  0  0  0
   12.8678    4.0395    3.6788 H   0  0  0  0  0
   11.7929    2.6574    3.3585 H   0  0  0  0  0
   11.4095    3.7703    4.6653 H   0  0  0  0  0
   11.4470    4.4877    1.6873 H   0  0  0  0  0
   11.0065    5.6035    3.0071 H   0  0  0  0  0
    7.5776    3.1163    2.2720 H   0  0  0  0  0
    7.5860    4.3115   -0.6107 H   0  0  0  0  0
    7.6174    1.8230   -0.4982 H   0  0  0  0  0
    6.1088    2.4556   -1.2013 H   0  0  0  0  0
    5.0878    2.2390    0.9548 H   0  0  0  0  0
    5.4273   -0.2631    2.5219 H   0  0  0  0  0
    4.3979   -1.2736    1.5004 H   0  0  0  0  0
    3.8843    0.3645    1.9202 H   0  0  0  0  0
    4.9435    0.5775   -1.7118 H   0  0  0  0  0
    3.6293    0.9563   -0.5851 H   0  0  0  0  0
    4.0570   -0.7250   -0.9212 H   0  0  0  0  0
    7.1526   -0.3589   -0.8491 H   0  0  0  0  0
    6.3278   -1.6732   -0.0155 H   0  0  0  0  0
    7.4041   -0.6027    0.8887 H   0  0  0  0  0
    6.1640    5.4206    0.7357 H   0  0  0  0  0
  1  2  1  0  0  0
  1 14  1  0  0  0
  1 15  1  0  0  0
  1 16  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  2 18  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 19  1  0  0  0
  6 13  1  0  0  0
  6  7  1  0  0  0
  6 20  1  0  0  0
  7  8  1  0  0  0
  7 21  1  0  0  0
  7 22  1  0  0  0
  8  9  1  0  0  0
  8 23  1  0  0  0
  9 12  1  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
 10 24  1  0  0  0
 10 25  1  0  0  0
 10 26  1  0  0  0
 11 27  1  0  0  0
 11 28  1  0  0  0
 11 29  1  0  0  0
 12 30  1  0  0  0
 12 31  1  0  0  0
 12 32  1  0  0  0
 13 33  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1178768

>  <PubChem CID>
10012704

>  <Formula>
C9H20N2O2

>  <Molecular Weight>
188.271000

>  <IUPAC Name>
(3E)-1-(tert-butylamino)-3-ethoxyiminopropan-2-ol

>  <XlogP>
0.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCON=CC(CNC(C)(C)C)O

>  <Isomeric SMILES>
CCO/N=C/C(CNC(C)(C)C)O

>  <InChI Std. ID>
InChI=1S/C9H20N2O2/c1-5-13-11-7-8(12)6-10-9(2,3)4/h7-8,10,12H,5-6H2,1-4H3/b11-7+

>  <InChI Key>
XTWDPMSYYKHNOK-YRNVUSSQSA-N

