
 Toliprolol

 37 37  0  0  0  0  0  0  0  0999 V2000
    0.7102   -0.6269   -1.1809 C   0  0  0  0  0
    2.0643   -0.0318   -0.9300 C   0  0  0  0  0
    2.4232    1.2070   -1.4803 C   0  0  0  0  0
    3.6785    1.7709   -1.2277 C   0  0  0  0  0
    4.5835    1.0844   -0.4170 C   0  0  0  0  0
    4.2344   -0.1485    0.1388 C   0  0  0  0  0
    2.9813   -0.7035   -0.1148 C   0  0  0  0  0
    3.9052    2.9766   -1.8359 O   0  0  0  0  0
    5.0671    3.6970   -1.4095 C   0  0  0  0  0
    5.1028    5.1018   -2.0322 C   0  0  0  0  0
    5.1238    5.1143   -3.5766 C   0  0  0  0  0
    3.8210    4.7289   -4.1455 N   0  0  0  0  0
    3.8406    4.6828   -5.6153 C   0  0  0  0  0
    2.5795    3.9620   -6.0995 C   0  0  0  0  0
    3.8940    6.0850   -6.2269 C   0  0  0  0  0
    3.9755    5.8650   -1.5775 O   0  0  0  0  0
    0.1235   -0.6266   -0.2568 H   0  0  0  0  0
    0.8101   -1.6558   -1.5419 H   0  0  0  0  0
    0.1574   -0.0620   -1.9375 H   0  0  0  0  0
    1.7180    1.7492   -2.1057 H   0  0  0  0  0
    5.5706    1.4774   -0.1974 H   0  0  0  0  0
    4.9420   -0.6776    0.7723 H   0  0  0  0  0
    2.7217   -1.6628    0.3285 H   0  0  0  0  0
    5.9676    3.1529   -1.7158 H   0  0  0  0  0
    5.0448    3.8072   -0.3188 H   0  0  0  0  0
    6.0004    5.6139   -1.6667 H   0  0  0  0  0
    5.9228    4.4582   -3.9384 H   0  0  0  0  0
    5.3534    6.1396   -3.8865 H   0  0  0  0  0
    3.5783    3.8015   -3.7785 H   0  0  0  0  0
    4.7065    4.1036   -5.9612 H   0  0  0  0  0
    1.6707    4.4823   -5.7790 H   0  0  0  0  0
    2.5397    2.9376   -5.7145 H   0  0  0  0  0
    2.5654    3.9032   -7.1935 H   0  0  0  0  0
    3.0806    6.7156   -5.8522 H   0  0  0  0  0
    3.8038    6.0356   -7.3172 H   0  0  0  0  0
    4.8420    6.5867   -6.0063 H   0  0  0  0  0
    3.2557    5.6255   -2.1984 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  8  1  0  0  0
  5  6  1  0  0  0
  5 21  1  0  0  0
  6  7  2  0  0  0
  6 22  1  0  0  0
  7 23  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 24  1  0  0  0
  9 25  1  0  0  0
 10 16  1  0  0  0
 10 11  1  0  0  0
 10 26  1  0  0  0
 11 12  1  0  0  0
 11 27  1  0  0  0
 11 28  1  0  0  0
 12 13  1  0  0  0
 12 29  1  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 13 30  1  0  0  0
 14 31  1  0  0  0
 14 32  1  0  0  0
 14 33  1  0  0  0
 15 34  1  0  0  0
 15 35  1  0  0  0
 15 36  1  0  0  0
 16 37  1  0  0  0
M  END

>  <Chemical Name>
Toliprolol

>  <PubChem CID>
18047

>  <Formula>
C13H21NO2

>  <Molecular Weight>
223.316000

>  <IUPAC Name>
1-(3-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol

>  <XlogP>
1.900

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C13H21NO2/c1-10(2)14-8-12(15)9-16-13-6-4-5-11(3)7-13/h4-7,10,12,14-15H,8-9H2,1-3H3

>  <InChI Key>
NXQMNKUGGYNLBY-UHFFFAOYSA-N

