
 propranolol

 40 41  0  0  0  0  0  0  0  0999 V2000
    8.6596    4.9991   -0.6957 C   0  0  0  0  0
    8.3007    3.5849   -0.2299 C   0  0  0  0  0
    8.8116    3.3724    1.1961 C   0  0  0  0  0
    6.8451    3.4400   -0.3248 N   0  0  0  0  0
    6.3596    2.0763   -0.0633 C   0  0  0  0  0
    4.8409    1.9820   -0.3144 C   0  0  0  0  0
    4.0588    2.9882    0.5414 C   0  0  0  0  0
    2.6569    2.7681    0.3298 O   0  0  0  0  0
    1.7930    3.6585    0.9306 C   0  0  0  0  0
    2.2028    4.6660    1.8134 C   0  0  0  0  0
    1.2708    5.5319    2.3810 C   0  0  0  0  0
   -0.0807    5.3990    2.0763 C   0  0  0  0  0
   -0.5217    4.3980    1.2000 C   0  0  0  0  0
   -1.8874    4.2708    0.8995 C   0  0  0  0  0
   -2.3404    3.2809    0.0284 C   0  0  0  0  0
   -1.4321    2.4045   -0.5532 C   0  0  0  0  0
   -0.0709    2.5180   -0.2627 C   0  0  0  0  0
    0.4172    3.5110    0.6155 C   0  0  0  0  0
    4.5793    2.2202   -1.7084 O   0  0  0  0  0
    8.3357    5.1694   -1.7287 H   0  0  0  0  0
    9.7429    5.1569   -0.6595 H   0  0  0  0  0
    8.1884    5.7614   -0.0640 H   0  0  0  0  0
    8.7928    2.8713   -0.9020 H   0  0  0  0  0
    8.2796    4.0101    1.9111 H   0  0  0  0  0
    9.8783    3.6122    1.2650 H   0  0  0  0  0
    8.6938    2.3319    1.5145 H   0  0  0  0  0
    6.5406    3.6822   -1.2738 H   0  0  0  0  0
    6.5613    1.7882    0.9735 H   0  0  0  0  0
    6.8730    1.3736   -0.7304 H   0  0  0  0  0
    4.4963    0.9634   -0.1017 H   0  0  0  0  0
    4.3059    4.0082    0.2244 H   0  0  0  0  0
    4.3013    2.8357    1.5994 H   0  0  0  0  0
    3.2441    4.8078    2.0839 H   0  0  0  0  0
    1.6000    6.3126    3.0622 H   0  0  0  0  0
   -0.7904    6.0867    2.5309 H   0  0  0  0  0
   -2.6138    4.9472    1.3446 H   0  0  0  0  0
   -3.4003    3.1958   -0.1942 H   0  0  0  0  0
   -1.7792    1.6310   -1.2330 H   0  0  0  0  0
    0.6192    1.8183   -0.7297 H   0  0  0  0  0
    3.6119    2.3315   -1.7784 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  5 29  1  0  0  0
  6 19  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 18  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 11 12  2  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 15 16  2  0  0  0
 15 37  1  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 17 18  2  0  0  0
 17 39  1  0  0  0
 19 40  1  0  0  0
M  END

>  <Chemical Name>
propranolol

>  <PubChem CID>
4946

>  <Formula>
C16H21NO2

>  <Molecular Weight>
259.349000

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

>  <XlogP>
3.000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O

>  <Isomeric SMILES>
CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O

>  <InChI Std. ID>
InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3

>  <InChI Key>
AQHHHDLHHXJYJD-UHFFFAOYSA-N

