
 alprenolol

 41 41  0  0  0  0  0  0  0  0999 V2000
    8.8614    3.7280    2.1362 C   0  0  0  0  0
    8.5734    2.7277    1.0150 C   0  0  0  0  0
    9.5458    1.5506    1.1147 C   0  0  0  0  0
    7.1647    2.3211    1.1223 N   0  0  0  0  0
    6.7199    1.4889   -0.0012 C   0  0  0  0  0
    5.2006    1.2386    0.0081 C   0  0  0  0  0
    4.3985    2.5311   -0.1888 C   0  0  0  0  0
    3.0070    2.1796   -0.2290 O   0  0  0  0  0
    2.1048    3.2052   -0.3584 C   0  0  0  0  0
    2.4556    4.5546   -0.4874 C   0  0  0  0  0
    1.4715    5.5375   -0.6141 C   0  0  0  0  0
    0.1269    5.1841   -0.6084 C   0  0  0  0  0
   -0.2346    3.8441   -0.4768 C   0  0  0  0  0
    0.7433    2.8393   -0.3595 C   0  0  0  0  0
    0.2978    1.3959   -0.2475 C   0  0  0  0  0
    0.4624    0.8217    1.1319 C   0  0  0  0  0
   -0.5439    0.4379    1.9268 C   0  0  0  0  0
    4.8857    0.3185   -1.0491 O   0  0  0  0  0
    8.2044    4.6017    2.0644 H   0  0  0  0  0
    9.8948    4.0881    2.0774 H   0  0  0  0  0
    8.7209    3.2780    3.1255 H   0  0  0  0  0
    8.7327    3.2455    0.0611 H   0  0  0  0  0
    9.3776    0.9682    2.0270 H   0  0  0  0  0
   10.5820    1.9054    1.1318 H   0  0  0  0  0
    9.4512    0.8783    0.2562 H   0  0  0  0  0
    7.0256    1.8106    1.9954 H   0  0  0  0  0
    7.2261    0.5169    0.0192 H   0  0  0  0  0
    6.9909    1.9589   -0.9555 H   0  0  0  0  0
    4.8991    0.7504    0.9425 H   0  0  0  0  0
    4.6764    2.9901   -1.1449 H   0  0  0  0  0
    4.5883    3.2179    0.6431 H   0  0  0  0  0
    3.4910    4.8791   -0.4964 H   0  0  0  0  0
    1.7602    6.5803   -0.7198 H   0  0  0  0  0
   -0.6381    5.9495   -0.7081 H   0  0  0  0  0
   -1.2914    3.5842   -0.4734 H   0  0  0  0  0
    0.8653    0.7896   -0.9641 H   0  0  0  0  0
   -0.7492    1.3095   -0.5694 H   0  0  0  0  0
    1.4850    0.6926    1.4808 H   0  0  0  0  0
   -1.5818    0.5395    1.6261 H   0  0  0  0  0
   -0.3454    0.0171    2.9073 H   0  0  0  0  0
    3.9119    0.3306   -1.1249 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  3 23  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  5 28  1  0  0  0
  6 18  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 32  1  0  0  0
 11 12  2  0  0  0
 11 33  1  0  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
 13 14  2  0  0  0
 13 35  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 36  1  0  0  0
 15 37  1  0  0  0
 16 17  2  0  0  0
 16 38  1  0  0  0
 17 39  1  0  0  0
 17 40  1  0  0  0
 18 41  1  0  0  0
M  END

>  <Chemical Name>
alprenolol

>  <PubChem CID>
2119

>  <Formula>
C15H23NO2

>  <Molecular Weight>
249.354000

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

>  <XlogP>
3.100

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C)NCC(COC1=CC=CC=C1CC=C)O

>  <Isomeric SMILES>
CC(C)NCC(COC1=CC=CC=C1CC=C)O

>  <InChI Std. ID>
InChI=1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3

>  <InChI Key>
PAZJSJFMUHDSTF-UHFFFAOYSA-N

