
 CHEMBL3247308

 45 45  0  0  0  0  0  0  0  0999 V2000
    5.2057   -4.9245    2.5654 C   0  0  0  0  0
    5.7644   -3.7317    1.8623 C   0  0  0  0  0
    6.0458   -3.6960    0.5492 C   0  0  0  0  0
    6.6163   -2.5271   -0.1372 C   0  0  0  0  0
    7.5549   -1.6902    0.4855 C   0  0  0  0  0
    8.1233   -0.5932   -0.1801 C   0  0  0  0  0
    7.7679   -0.3532   -1.5218 C   0  0  0  0  0
    6.8285   -1.1884   -2.1425 C   0  0  0  0  0
    6.2643   -2.2696   -1.4627 C   0  0  0  0  0
    8.2255    0.6413   -2.3544 O   0  0  0  0  0
    9.4508    1.2798   -1.9841 C   0  0  0  0  0
   10.0270    2.0187   -3.1988 C   0  0  0  0  0
   11.3389    2.7135   -2.7844 C   0  0  0  0  0
   11.9798    3.3815   -3.9213 N   0  0  0  0  0
   13.2737    3.9875   -3.5877 C   0  0  0  0  0
   14.3348    2.9730   -3.1541 C   0  0  0  0  0
   13.7691    4.7492   -4.8188 C   0  0  0  0  0
   10.2990    1.0693   -4.2458 O   0  0  0  0  0
    9.0050    0.2642    0.4231 O   0  0  0  0  0
    9.3435    0.0443    1.7863 C   0  0  0  0  0
    4.2582   -4.6642    3.0453 H   0  0  0  0  0
    5.9036   -5.2571    3.3415 H   0  0  0  0  0
    5.0271   -5.7627    1.8845 H   0  0  0  0  0
    5.9309   -2.8583    2.4888 H   0  0  0  0  0
    5.8486   -4.5649   -0.0748 H   0  0  0  0  0
    7.8403   -1.9210    1.5061 H   0  0  0  0  0
    6.5403   -0.9990   -3.1742 H   0  0  0  0  0
    5.5452   -2.9018   -1.9785 H   0  0  0  0  0
   10.1826    0.5253   -1.6717 H   0  0  0  0  0
    9.2567    2.0060   -1.1883 H   0  0  0  0  0
    9.3017    2.7407   -3.5941 H   0  0  0  0  0
   12.0074    1.9438   -2.3862 H   0  0  0  0  0
   11.1355    3.4410   -1.9908 H   0  0  0  0  0
   12.0831    2.6894   -4.6690 H   0  0  0  0  0
   13.1306    4.7175   -2.7808 H   0  0  0  0  0
   14.4477    2.1700   -3.8899 H   0  0  0  0  0
   14.0905    2.5200   -2.1870 H   0  0  0  0  0
   15.3107    3.4593   -3.0364 H   0  0  0  0  0
   13.9402    4.0760   -5.6663 H   0  0  0  0  0
   14.7119    5.2614   -4.6017 H   0  0  0  0  0
   13.0441    5.5097   -5.1294 H   0  0  0  0  0
    9.4677    0.5730   -4.3654 H   0  0  0  0  0
   10.0631    0.8149    2.0781 H   0  0  0  0  0
    9.8281   -0.9272    1.9241 H   0  0  0  0  0
    8.4640    0.1484    2.4307 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  2  0  0  0
  2 24  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 26  1  0  0  0
  6  7  2  0  0  0
  6 19  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 27  1  0  0  0
  9 28  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 29  1  0  0  0
 11 30  1  0  0  0
 12 18  1  0  0  0
 12 13  1  0  0  0
 12 31  1  0  0  0
 13 14  1  0  0  0
 13 32  1  0  0  0
 13 33  1  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 16 36  1  0  0  0
 16 37  1  0  0  0
 16 38  1  0  0  0
 17 39  1  0  0  0
 17 40  1  0  0  0
 17 41  1  0  0  0
 18 42  1  0  0  0
 19 20  1  0  0  0
 20 43  1  0  0  0
 20 44  1  0  0  0
 20 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3247308

>  <PubChem CID>
9970852

>  <Formula>
C16H25NO3

>  <Molecular Weight>
279.380000

>  <IUPAC Name>
1-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol

>  <XlogP>
2.700

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC=CC1=CC(=C(C=C1)OCC(CNC(C)C)O)OC

>  <Isomeric SMILES>
C/C=C/C1=CC(=C(C=C1)OCC(CNC(C)C)O)OC

>  <InChI Std. ID>
InChI=1S/C16H25NO3/c1-5-6-13-7-8-15(16(9-13)19-4)20-11-14(18)10-17-12(2)3/h5-9,12,14,17-18H,10-11H2,1-4H3/b6-5+

>  <InChI Key>
GLPBNWPRXQKSNJ-AATRIKPKSA-N

