
 CHEMBL3247309

 45 45  0  0  0  0  0  0  0  0999 V2000
    1.2028   -0.4891    2.4341 C   0  0  0  0  0
    2.6331   -0.1849    2.1245 C   0  0  0  0  0
    3.0689    0.1713    0.9057 C   0  0  0  0  0
    4.4685    0.4572    0.5564 C   0  0  0  0  0
    4.7391    1.3073   -0.5214 C   0  0  0  0  0
    6.0511    1.5649   -0.9598 C   0  0  0  0  0
    7.1270    0.9292   -0.3199 C   0  0  0  0  0
    6.8592    0.1273    0.7997 C   0  0  0  0  0
    5.5483   -0.1272    1.2163 C   0  0  0  0  0
    8.4107    1.1512   -0.7454 O   0  0  0  0  0
    9.3107    0.0339   -0.7130 C   0  0  0  0  0
    9.5530   -0.5112   -2.1227 C   0  0  0  0  0
   10.4061    0.4428   -2.9814 C   0  0  0  0  0
   10.6628   -0.1985   -4.2871 N   0  0  0  0  0
   11.4301    0.6588   -5.2036 C   0  0  0  0  0
   12.8677    0.8748   -4.7288 C   0  0  0  0  0
   11.4399   -0.0085   -6.5814 C   0  0  0  0  0
   10.2398   -1.7692   -2.0326 O   0  0  0  0  0
    6.0652    2.4445   -2.0092 O   0  0  0  0  0
    7.3039    2.8088   -2.5881 C   0  0  0  0  0
    0.8356    0.1919    3.2072 H   0  0  0  0  0
    1.1150   -1.5139    2.8070 H   0  0  0  0  0
    0.5581   -0.3900    1.5556 H   0  0  0  0  0
    3.3215   -0.2631    2.9622 H   0  0  0  0  0
    2.3553    0.2654    0.0892 H   0  0  0  0  0
    3.9161    1.7935   -1.0441 H   0  0  0  0  0
    7.6608   -0.3132    1.3862 H   0  0  0  0  0
    5.3925   -0.7967    2.0586 H   0  0  0  0  0
    8.9881   -0.7917   -0.0727 H   0  0  0  0  0
   10.2544    0.3871   -0.2800 H   0  0  0  0  0
    8.5913   -0.6935   -2.6175 H   0  0  0  0  0
   11.3585    0.6108   -2.4680 H   0  0  0  0  0
    9.9056    1.4053   -3.1124 H   0  0  0  0  0
    9.7633   -0.4151   -4.7231 H   0  0  0  0  0
   10.9325    1.6309   -5.3055 H   0  0  0  0  0
   13.3710   -0.0783   -4.5300 H   0  0  0  0  0
   12.9046    1.4767   -3.8151 H   0  0  0  0  0
   13.4500    1.4084   -5.4880 H   0  0  0  0  0
   11.9209   -0.9930   -6.5482 H   0  0  0  0  0
   11.9841    0.6071   -7.3060 H   0  0  0  0  0
   10.4213   -0.1419   -6.9633 H   0  0  0  0  0
   10.6723   -1.8766   -2.9060 H   0  0  0  0  0
    7.1021    3.5553   -3.3637 H   0  0  0  0  0
    7.7580    1.9478   -3.0837 H   0  0  0  0  0
    7.9751    3.2751   -1.8605 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>
CHEMBL3247309

>  <PubChem CID>
90672835

>  <Formula>
C16H25NO3

>  <Molecular Weight>
279.380000

>  <IUPAC Name>
1-[2-methoxy-4-[(Z)-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-WAYWQWQTSA-N

