
 TERTATOLOL

 45 46  0  0  0  0  0  0  0  0999 V2000
    8.1614    5.3971   -2.1504 C   0  0  0  0  0
    7.9135    4.0471   -1.4491 C   0  0  0  0  0
    8.2962    2.9192   -2.4209 C   0  0  0  0  0
    8.7968    3.9814   -0.1934 C   0  0  0  0  0
    6.4873    4.0338   -1.0867 N   0  0  0  0  0
    5.9724    2.8023   -0.4729 C   0  0  0  0  0
    4.4506    2.9106   -0.2450 C   0  0  0  0  0
    4.0977    3.9612    0.8164 C   0  0  0  0  0
    2.6793    3.8986    1.0294 O   0  0  0  0  0
    2.1338    4.8816    1.8238 C   0  0  0  0  0
    2.8549    5.4962    2.8540 C   0  0  0  0  0
    2.2522    6.4586    3.6576 C   0  0  0  0  0
    0.9268    6.8151    3.4363 C   0  0  0  0  0
    0.1751    6.2169    2.4081 C   0  0  0  0  0
    0.7741    5.2213    1.6078 C   0  0  0  0  0
   -0.1173    4.3908    0.2800 S   0  0  0  0  0
   -1.8303    4.8499    0.6494 C   0  0  0  0  0
   -1.9272    6.3314    0.9489 C   0  0  0  0  0
   -1.2611    6.6601    2.2766 C   0  0  0  0  0
    3.8076    3.2316   -1.4929 O   0  0  0  0  0
    7.9035    6.2407   -1.4992 H   0  0  0  0  0
    7.5651    5.4881   -3.0662 H   0  0  0  0  0
    9.2144    5.5092   -2.4324 H   0  0  0  0  0
    7.6452    2.9136   -3.3024 H   0  0  0  0  0
    8.2367    1.9328   -1.9490 H   0  0  0  0  0
    9.3268    3.0421   -2.7746 H   0  0  0  0  0
    8.5175    4.7556    0.5311 H   0  0  0  0  0
    9.8515    4.1368   -0.4483 H   0  0  0  0  0
    8.7248    3.0100    0.3073 H   0  0  0  0  0
    5.9123    4.2007   -1.9205 H   0  0  0  0  0
    6.4677    2.6011    0.4830 H   0  0  0  0  0
    6.1465    1.9519   -1.1409 H   0  0  0  0  0
    4.0594    1.9340    0.0632 H   0  0  0  0  0
    4.3649    4.9658    0.4675 H   0  0  0  0  0
    4.6269    3.7168    1.7433 H   0  0  0  0  0
    3.8841    5.2311    3.0694 H   0  0  0  0  0
    2.8156    6.9268    4.4608 H   0  0  0  0  0
    0.4724    7.5684    4.0782 H   0  0  0  0  0
   -2.4433    4.6033   -0.2228 H   0  0  0  0  0
   -2.1961    4.2508    1.4900 H   0  0  0  0  0
   -2.9837    6.6205    1.0065 H   0  0  0  0  0
   -1.4861    6.9250    0.1374 H   0  0  0  0  0
   -1.8331    6.2005    3.0928 H   0  0  0  0  0
   -1.3168    7.7472    2.4180 H   0  0  0  0  0
    2.8955    3.4939   -1.2569 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  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  6 32  1  0  0  0
  7 20  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  8 35  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 36  1  0  0  0
 12 13  2  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 13 38  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
 17 18  1  0  0  0
 17 39  1  0  0  0
 17 40  1  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 18 42  1  0  0  0
 19 43  1  0  0  0
 19 44  1  0  0  0
 20 45  1  0  0  0
M  END

>  <Chemical Name>
TERTATOLOL

>  <PubChem CID>
36920

>  <Formula>
C16H25NO2S

>  <Molecular Weight>
295.441000

>  <IUPAC Name>
1-(tert-butylamino)-3-(3,4-dihydro-2H-thiochromen-8-yloxy)propan-2-ol

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)(C)NCC(COC1=CC=CC2=C1SCCC2)O

>  <Isomeric SMILES>
CC(C)(C)NCC(COC1=CC=CC2=C1SCCC2)O

>  <InChI Std. ID>
InChI=1S/C16H25NO2S/c1-16(2,3)17-10-13(18)11-19-14-8-4-6-12-7-5-9-20-15(12)14/h4,6,8,13,17-18H,5,7,9-11H2,1-3H3

>  <InChI Key>
HTWFXPCUFWKXOP-UHFFFAOYSA-N

