
 Bunolol

 46 47  0  0  0  0  0  0  0  0999 V2000
    0.8668    1.0076   -5.8297 C   0  0  0  0  0
    0.8996    0.9458   -4.2915 C   0  0  0  0  0
    0.0752    2.1214   -3.7391 C   0  0  0  0  0
    0.2698   -0.3860   -3.8485 C   0  0  0  0  0
    2.3236    1.0491   -3.9024 N   0  0  0  0  0
    2.5734    0.9331   -2.4537 C   0  0  0  0  0
    4.0810    1.0376   -2.1585 C   0  0  0  0  0
    4.4125    0.9485   -0.6571 C   0  0  0  0  0
    3.8832   -0.2287   -0.0329 O   0  0  0  0  0
    2.6484   -0.1720    0.5576 C   0  0  0  0  0
    2.1546    0.9510    1.2259 C   0  0  0  0  0
    0.8721    0.9381    1.7788 C   0  0  0  0  0
    0.0826   -0.2031    1.6779 C   0  0  0  0  0
    0.5797   -1.3443    1.0410 C   0  0  0  0  0
    1.8765   -1.3498    0.4945 C   0  0  0  0  0
    2.4007   -2.5755   -0.2150 C   0  0  0  0  0
    1.7495   -3.8484    0.3120 C   0  0  0  0  0
    0.2373   -3.7589    0.2167 C   0  0  0  0  0
   -0.2988   -2.5431    0.9362 C   0  0  0  0  0
   -1.4486   -2.5094    1.3691 O   0  0  0  0  0
    4.7688    0.0078   -2.8820 O   0  0  0  0  0
    1.4360    0.1831   -6.2757 H   0  0  0  0  0
    1.2887    1.9480   -6.2048 H   0  0  0  0  0
   -0.1616    0.9380   -6.2057 H   0  0  0  0  0
    0.5272    3.0853   -4.0027 H   0  0  0  0  0
   -0.0187    2.0811   -2.6481 H   0  0  0  0  0
   -0.9424    2.1132   -4.1480 H   0  0  0  0  0
    0.8739   -1.2407   -4.1757 H   0  0  0  0  0
   -0.7320   -0.5080   -4.2778 H   0  0  0  0  0
    0.1571   -0.4482   -2.7599 H   0  0  0  0  0
    2.6921    1.9425   -4.2349 H   0  0  0  0  0
    2.2288   -0.0507   -2.1336 H   0  0  0  0  0
    2.0438    1.7108   -1.8961 H   0  0  0  0  0
    4.4664    1.9926   -2.5367 H   0  0  0  0  0
    4.1165    1.8720   -0.1533 H   0  0  0  0  0
    5.5008    0.8744   -0.5473 H   0  0  0  0  0
    2.7503    1.8478    1.3569 H   0  0  0  0  0
    0.4906    1.8171    2.2923 H   0  0  0  0  0
   -0.9201   -0.2033    2.1035 H   0  0  0  0  0
    2.2077   -2.4697   -1.2900 H   0  0  0  0  0
    3.4841   -2.6693   -0.0762 H   0  0  0  0  0
    2.1080   -4.7122   -0.2586 H   0  0  0  0  0
    2.0438   -4.0067    1.3574 H   0  0  0  0  0
   -0.2030   -4.6512    0.6740 H   0  0  0  0  0
   -0.0887   -3.7092   -0.8283 H   0  0  0  0  0
    4.2591   -0.1009   -3.7112 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  6 33  1  0  0  0
  7 21  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 12 13  2  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 16 41  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 17 43  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 18 45  1  0  0  0
 19 20  2  0  0  0
 21 46  1  0  0  0
M  END

>  <Chemical Name>
Bunolol

>  <PubChem CID>
3914

>  <Formula>
C17H25NO3

>  <Molecular Weight>
291.391000

>  <IUPAC Name>
5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-naphthalen-1-one

>  <XlogP>
2.400

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)(C)NCC(COC1=CC=CC2=C1CCCC2=O)O

>  <Isomeric SMILES>
CC(C)(C)NCC(COC1=CC=CC2=C1CCCC2=O)O

>  <InChI Std. ID>
InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3

>  <InChI Key>
IXHBTMCLRNMKHZ-UHFFFAOYSA-N

