
 CHEMBL3883366

 33 33  0  0  0  0  0  0  0  0999 V2000
    2.9623   -0.0817   -2.5971 C   0  0  0  0  0
    2.9502    0.2746   -1.1354 C   0  0  0  0  0
    3.1815    1.6047   -0.7496 C   0  0  0  0  0
    3.1823    1.9674    0.5980 C   0  0  0  0  0
    2.9514    1.0067    1.5781 C   0  0  0  0  0
    2.7174   -0.3184    1.2113 C   0  0  0  0  0
    2.7151   -0.6936   -0.1397 C   0  0  0  0  0
    2.4510   -2.0957   -0.4719 C   0  0  0  0  0
    1.2016   -2.5386   -0.6748 C   0  0  0  0  0
    0.9756   -3.9577   -1.0381 C   0  0  0  0  0
    1.8721   -4.7905   -1.0419 O   0  0  0  0  0
   -0.3300   -4.2195   -1.3706 N   0  0  0  0  0
   -0.7931   -5.5106   -1.8893 C   0  0  0  0  0
   -0.1919   -5.8192   -3.2576 C   0  0  0  0  0
   -0.5735   -6.6694   -0.9021 C   0  0  0  0  0
   -1.2132   -6.3766    0.3406 O   0  0  0  0  0
    3.1945    0.7886   -3.2202 H   0  0  0  0  0
    1.9811   -0.4551   -2.9072 H   0  0  0  0  0
    3.7244   -0.8415   -2.7985 H   0  0  0  0  0
    3.3671    2.3704   -1.5000 H   0  0  0  0  0
    3.3667    3.0005    0.8817 H   0  0  0  0  0
    2.9557    1.2874    2.6278 H   0  0  0  0  0
    2.5410   -1.0600    1.9876 H   0  0  0  0  0
    3.3174   -2.7466   -0.5582 H   0  0  0  0  0
    0.3484   -1.8776   -0.5923 H   0  0  0  0  0
   -0.9940   -3.4572   -1.3963 H   0  0  0  0  0
   -1.8757   -5.3790   -2.0116 H   0  0  0  0  0
    0.8915   -5.9655   -3.2030 H   0  0  0  0  0
   -0.3800   -4.9974   -3.9571 H   0  0  0  0  0
   -0.6328   -6.7288   -3.6783 H   0  0  0  0  0
    0.4848   -6.8659   -0.7074 H   0  0  0  0  0
   -1.0174   -7.5905   -1.2934 H   0  0  0  0  0
   -0.7530   -5.5909    0.6876 H   0  0  0  0  0
  1  2  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 20  1  0  0  0
  4  5  2  0  0  0
  4 21  1  0  0  0
  5  6  1  0  0  0
  5 22  1  0  0  0
  6  7  2  0  0  0
  6 23  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 24  1  0  0  0
  9 10  1  0  0  0
  9 25  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 26  1  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 13 27  1  0  0  0
 14 28  1  0  0  0
 14 29  1  0  0  0
 14 30  1  0  0  0
 15 16  1  0  0  0
 15 31  1  0  0  0
 15 32  1  0  0  0
 16 33  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3883366

>  <PubChem CID>
40036376

>  <Formula>
C13H17NO2

>  <Molecular Weight>
219.284000

>  <IUPAC Name>
(E)-N-[(2S)-1-hydroxypropan-2-yl]-3-(2-methylphenyl)prop-2-enamide

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1=CC=CC=C1C=CC(=O)NC(C)CO

>  <Isomeric SMILES>
CC1=CC=CC=C1/C=C/C(=O)N[C@@H](C)CO

>  <InChI Std. ID>
InChI=1S/C13H17NO2/c1-10-5-3-4-6-12(10)7-8-13(16)14-11(2)9-15/h3-8,11,15H,9H2,1-2H3,(H,14,16)/b8-7+/t11-/m0/s1

>  <InChI Key>
LHOCIRAREVNAKF-AEZGRPFRSA-N

