
 Bambuterol

 55 55  0  0  0  0  0  0  0  0999 V2000
    6.1846    1.4889   -3.0709 C   0  0  0  0  0
    5.1875    2.1857   -2.1252 C   0  0  0  0  0
    4.8026    3.5407   -2.7452 C   0  0  0  0  0
    3.9400    1.2954   -1.9967 C   0  0  0  0  0
    5.8819    2.3417   -0.8287 N   0  0  0  0  0
    5.0870    3.0063    0.2222 C   0  0  0  0  0
    5.8951    3.1037    1.5404 C   0  0  0  0  0
    5.1094    3.8668    2.5830 C   0  0  0  0  0
    4.2316    3.2284    3.4692 C   0  0  0  0  0
    3.4705    3.9765    4.3755 C   0  0  0  0  0
    3.5787    5.3620    4.4209 C   0  0  0  0  0
    4.4732    5.9962    3.5583 C   0  0  0  0  0
    5.2078    5.2661    2.6238 C   0  0  0  0  0
    4.5300    7.4048    3.6472 O   0  0  0  0  0
    5.7157    8.1147    3.4233 C   0  0  0  0  0
    6.7833    7.5944    3.1162 O   0  0  0  0  0
    5.5576    9.4857    3.5775 N   0  0  0  0  0
    4.2992   10.1174    3.9324 C   0  0  0  0  0
    6.6705   10.3631    3.2698 C   0  0  0  0  0
    2.5937    3.2093    5.1830 O   0  0  0  0  0
    1.8559    3.6462    6.2899 C   0  0  0  0  0
    1.8649    4.7957    6.7177 O   0  0  0  0  0
    1.1184    2.6183    6.8715 N   0  0  0  0  0
    1.2770    1.2329    6.4682 C   0  0  0  0  0
    0.4986    2.8642    8.1579 C   0  0  0  0  0
    6.2142    1.7877    1.9948 O   0  0  0  0  0
    6.4849    0.5083   -2.6844 H   0  0  0  0  0
    7.0933    2.0877   -3.2088 H   0  0  0  0  0
    5.7440    1.3316   -4.0620 H   0  0  0  0  0
    5.6712    4.2051   -2.8233 H   0  0  0  0  0
    4.0332    4.0582   -2.1608 H   0  0  0  0  0
    4.3983    3.4082   -3.7554 H   0  0  0  0  0
    4.1792    0.3455   -1.5050 H   0  0  0  0  0
    3.5245    1.0594   -2.9829 H   0  0  0  0  0
    3.1444    1.7824   -1.4239 H   0  0  0  0  0
    6.7359    2.8834   -0.9802 H   0  0  0  0  0
    4.1831    2.4216    0.4214 H   0  0  0  0  0
    4.7906    4.0125   -0.0921 H   0  0  0  0  0
    6.8494    3.6147    1.3638 H   0  0  0  0  0
    4.1341    2.1447    3.4501 H   0  0  0  0  0
    2.9913    5.9643    5.1034 H   0  0  0  0  0
    5.8608    5.7745    1.9198 H   0  0  0  0  0
    3.5387    9.3971    4.2378 H   0  0  0  0  0
    3.9343   10.6764    3.0665 H   0  0  0  0  0
    4.4765   10.8078    4.7617 H   0  0  0  0  0
    7.6008    9.8116    3.1109 H   0  0  0  0  0
    6.8143   11.0630    4.0985 H   0  0  0  0  0
    6.4325   10.9203    2.3578 H   0  0  0  0  0
    1.5067    1.1480    5.4030 H   0  0  0  0  0
    0.3486    0.6887    6.6650 H   0  0  0  0  0
    2.0939    0.7916    7.0469 H   0  0  0  0  0
    0.2477    3.9214    8.2854 H   0  0  0  0  0
    1.1997    2.5698    8.9454 H   0  0  0  0  0
   -0.4183    2.2732    8.2408 H   0  0  0  0  0
    6.4427    1.2978    1.1811 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7 26  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
 10 11  2  0  0  0
 10 20  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 19  1  0  0  0
 17 18  1  0  0  0
 18 43  1  0  0  0
 18 44  1  0  0  0
 18 45  1  0  0  0
 19 46  1  0  0  0
 19 47  1  0  0  0
 19 48  1  0  0  0
 20 21  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 25  1  0  0  0
 23 24  1  0  0  0
 24 49  1  0  0  0
 24 50  1  0  0  0
 24 51  1  0  0  0
 25 52  1  0  0  0
 25 53  1  0  0  0
 25 54  1  0  0  0
 26 55  1  0  0  0
M  END

>  <Chemical Name>
Bambuterol

>  <PubChem CID>
54766

>  <Formula>
C18H29N3O5

>  <Molecular Weight>
367.446000

>  <IUPAC Name>
[3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(dimethylcarbamoyloxy)phenyl] N,N-dimethylcarbamate

>  <XlogP>
1.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)(C)NCC(C1=CC(=CC(=C1)OC(=O)N(C)C)OC(=O)N(C)C)O

>  <Isomeric SMILES>
CC(C)(C)NCC(C1=CC(=CC(=C1)OC(=O)N(C)C)OC(=O)N(C)C)O

>  <InChI Std. ID>
InChI=1S/C18H29N3O5/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7/h8-10,15,19,22H,11H2,1-7H3

>  <InChI Key>
ANZXOIAKUNOVQU-UHFFFAOYSA-N

