
 CHEMBL3645500

 36 35  0  0  0  0  0  0  0  0999 V2000
    0.6730    2.2971    0.1358 C   0  0  0  0  0
    2.1220    2.2621    0.6318 C   0  0  0  0  0
    2.2308    1.3171    1.8288 C   0  0  0  0  0
    3.0558    1.8575   -0.5283 C   0  0  0  0  0
    4.5605    1.8677   -0.1990 C   0  0  0  0  0
    5.3731    1.3786   -1.4144 C   0  0  0  0  0
    6.8753    1.2662   -1.1199 C   0  0  0  0  0
    7.7015    0.7652   -2.3101 C   0  0  0  0  0
    7.3794   -0.6235   -2.6399 N   0  0  0  0  0
    8.2822   -1.1369   -3.6630 C   0  0  0  0  0
    5.0104    3.2710    0.1925 C   0  0  0  0  0
    4.8629    4.2350   -0.5612 O   0  0  0  0  0
    5.6272    3.4388    1.5572 C   0  0  0  0  0
    0.5638    2.9959   -0.7003 H   0  0  0  0  0
   -0.0037    2.6238    0.9325 H   0  0  0  0  0
    0.3446    1.3083   -0.2027 H   0  0  0  0  0
    2.3795    3.2741    0.9670 H   0  0  0  0  0
    2.0443    0.2791    1.5336 H   0  0  0  0  0
    1.5014    1.5844    2.6012 H   0  0  0  0  0
    3.2211    1.3679    2.2904 H   0  0  0  0  0
    2.8724    2.5342   -1.3743 H   0  0  0  0  0
    2.7750    0.8535   -0.8732 H   0  0  0  0  0
    4.7546    1.1852    0.6391 H   0  0  0  0  0
    5.2240    2.0576   -2.2637 H   0  0  0  0  0
    4.9854    0.3991   -1.7173 H   0  0  0  0  0
    7.0349    0.6078   -0.2570 H   0  0  0  0  0
    7.2663    2.2513   -0.8391 H   0  0  0  0  0
    8.7613    0.8437   -2.0386 H   0  0  0  0  0
    7.5319    1.4137   -3.1781 H   0  0  0  0  0
    6.4239   -0.6768   -2.9910 H   0  0  0  0  0
    9.3159   -1.1565   -3.3025 H   0  0  0  0  0
    8.2325   -0.5414   -4.5803 H   0  0  0  0  0
    8.0021   -2.1651   -3.9125 H   0  0  0  0  0
    4.8433    3.4237    2.3170 H   0  0  0  0  0
    6.1613    4.3919    1.6020 H   0  0  0  0  0
    6.3458    2.6365    1.7419 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  1  0  0  0
  5 23  1  0  0  0
  6  7  1  0  0  0
  6 24  1  0  0  0
  6 25  1  0  0  0
  7  8  1  0  0  0
  7 26  1  0  0  0
  7 27  1  0  0  0
  8  9  1  0  0  0
  8 28  1  0  0  0
  8 29  1  0  0  0
  9 10  1  0  0  0
  9 30  1  0  0  0
 10 31  1  0  0  0
 10 32  1  0  0  0
 10 33  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 34  1  0  0  0
 13 35  1  0  0  0
 13 36  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3645500

>  <PubChem CID>
58143621

>  <Formula>
C11H23NO

>  <Molecular Weight>
185.311000

>  <IUPAC Name>
(3S)-5-methyl-3-[3-(methylamino)propyl]hexan-2-one

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

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

>  <Isomeric SMILES>
CC(C)C[C@H](CCCNC)C(=O)C

>  <InChI Std. ID>
InChI=1S/C11H23NO/c1-9(2)8-11(10(3)13)6-5-7-12-4/h9,11-12H,5-8H2,1-4H3/t11-/m0/s1

>  <InChI Key>
HAAANLTULMUPLR-NSHDSACASA-N

