
 CHEMBL3926886

 34 33  0  0  0  0  0  0  0  0999 V2000
    0.8183    1.1570   -1.0942 C   0  0  0  0  0
    2.3452    1.1681   -1.2169 C   0  0  0  0  0
    2.7633    2.1862   -2.2809 C   0  0  0  0  0
    2.9770    1.4486    0.1635 C   0  0  0  0  0
    4.4921    1.3727    0.1759 C   0  0  0  0  0
    5.1983    0.2420    0.3876 C   0  0  0  0  0
    4.6491   -1.1404    0.6382 C   0  0  0  0  0
    5.0124   -2.1151   -0.4919 C   0  0  0  0  0
    4.4793   -3.4489   -0.1962 N   0  0  0  0  0
    4.8013   -4.3925   -1.2586 C   0  0  0  0  0
    5.2024    2.6947   -0.0155 C   0  0  0  0  0
    4.5632    3.7471   -0.0077 O   0  0  0  0  0
    6.6954    2.7207   -0.2179 C   0  0  0  0  0
    0.4912    0.3894   -0.3854 H   0  0  0  0  0
    0.3509    0.9396   -2.0599 H   0  0  0  0  0
    0.4416    2.1245   -0.7457 H   0  0  0  0  0
    2.6595    0.1730   -1.5582 H   0  0  0  0  0
    2.5232    3.2077   -1.9688 H   0  0  0  0  0
    2.2457    1.9940   -3.2269 H   0  0  0  0  0
    3.8368    2.1314   -2.4851 H   0  0  0  0  0
    2.5705    0.7395    0.8951 H   0  0  0  0  0
    2.6380    2.4245    0.5328 H   0  0  0  0  0
    6.2853    0.2708    0.4155 H   0  0  0  0  0
    3.5639   -1.1302    0.7698 H   0  0  0  0  0
    5.0706   -1.5026    1.5842 H   0  0  0  0  0
    6.1038   -2.1667   -0.5943 H   0  0  0  0  0
    4.6018   -1.7464   -1.4408 H   0  0  0  0  0
    3.4656   -3.3952   -0.0934 H   0  0  0  0  0
    5.8834   -4.5100   -1.3682 H   0  0  0  0  0
    4.3740   -4.0796   -2.2162 H   0  0  0  0  0
    4.3868   -5.3736   -1.0096 H   0  0  0  0  0
    6.9846    2.0374   -1.0213 H   0  0  0  0  0
    7.2066    2.4696    0.7142 H   0  0  0  0  0
    6.9992    3.7294   -0.5182 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  4  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3 18  1  0  0  0
  3 19  1  0  0  0
  3 20  1  0  0  0
  4  5  1  0  0  0
  4 21  1  0  0  0
  4 22  1  0  0  0
  5 11  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 23  1  0  0  0
  7  8  1  0  0  0
  7 24  1  0  0  0
  7 25  1  0  0  0
  8  9  1  0  0  0
  8 26  1  0  0  0
  8 27  1  0  0  0
  9 10  1  0  0  0
  9 28  1  0  0  0
 10 29  1  0  0  0
 10 30  1  0  0  0
 10 31  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 32  1  0  0  0
 13 33  1  0  0  0
 13 34  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3926886

>  <PubChem CID>
76658759

>  <Formula>
C11H21NO

>  <Molecular Weight>
183.295000

>  <IUPAC Name>
6-(methylamino)-3-(2-methylpropyl)hex-3-en-2-one

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC(C)CC(=CCCNC)C(=O)C

>  <Isomeric SMILES>
CC(C)CC(=CCCNC)C(=O)C

>  <InChI Std. ID>
InChI=1S/C11H21NO/c1-9(2)8-11(10(3)13)6-5-7-12-4/h6,9,12H,5,7-8H2,1-4H3

>  <InChI Key>
GMNUBHLUPCQHOO-UHFFFAOYSA-N

