
 terbutaline

 35 35  0  0  0  0  0  0  0  0999 V2000
    2.0268   -0.5487   -0.8025 C   0  0  0  0  0
    3.4352   -0.0514   -0.4225 C   0  0  0  0  0
    3.9145   -0.8465    0.8050 C   0  0  0  0  0
    4.3747   -0.3079   -1.6126 C   0  0  0  0  0
    3.3002    1.3934   -0.1334 N   0  0  0  0  0
    4.5462    2.0643    0.2879 C   0  0  0  0  0
    4.2923    3.5770    0.5081 C   0  0  0  0  0
    5.5666    4.2797    0.9191 C   0  0  0  0  0
    5.9477    4.2856    2.2714 C   0  0  0  0  0
    7.1535    4.8610    2.6598 C   0  0  0  0  0
    8.0007    5.4419    1.7250 C   0  0  0  0  0
    7.6239    5.4438    0.3870 C   0  0  0  0  0
    6.4224    4.8694   -0.0241 C   0  0  0  0  0
    8.4753    6.0182   -0.5113 O   0  0  0  0  0
    7.4750    4.8221    3.9847 O   0  0  0  0  0
    3.7627    4.1396   -0.6970 O   0  0  0  0  0
    1.6392   -0.0195   -1.6809 H   0  0  0  0  0
    1.3144   -0.4033    0.0180 H   0  0  0  0  0
    2.0374   -1.6185   -1.0408 H   0  0  0  0  0
    3.2837   -0.6485    1.6789 H   0  0  0  0  0
    4.9484   -0.6048    1.0722 H   0  0  0  0  0
    3.8788   -1.9242    0.6107 H   0  0  0  0  0
    4.0818    0.2862   -2.4858 H   0  0  0  0  0
    4.3498   -1.3627   -1.9095 H   0  0  0  0  0
    5.4163   -0.0691   -1.3745 H   0  0  0  0  0
    2.6040    1.5122    0.6060 H   0  0  0  0  0
    5.3023    1.9562   -0.4970 H   0  0  0  0  0
    4.9369    1.6255    1.2112 H   0  0  0  0  0
    3.5299    3.7251    1.2833 H   0  0  0  0  0
    5.3113    3.8327    3.0283 H   0  0  0  0  0
    8.9452    5.8906    2.0125 H   0  0  0  0  0
    6.1400    4.8668   -1.0739 H   0  0  0  0  0
    8.0591    5.9849   -1.3889 H   0  0  0  0  0
    8.3324    5.2636    4.1034 H   0  0  0  0  0
    3.1902    3.4338   -1.0602 H   0  0  0  0  0
  1  2  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 20  1  0  0  0
  3 21  1  0  0  0
  3 22  1  0  0  0
  4 23  1  0  0  0
  4 24  1  0  0  0
  4 25  1  0  0  0
  5  6  1  0  0  0
  5 26  1  0  0  0
  6  7  1  0  0  0
  6 27  1  0  0  0
  6 28  1  0  0  0
  7 16  1  0  0  0
  7  8  1  0  0  0
  7 29  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 30  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 31  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 32  1  0  0  0
 14 33  1  0  0  0
 15 34  1  0  0  0
 16 35  1  0  0  0
M  END

>  <Chemical Name>
terbutaline

>  <PubChem CID>
5403

>  <Formula>
C12H19NO3

>  <Molecular Weight>
225.288000

>  <IUPAC Name>
5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol

>  <XlogP>
0.900

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3

>  <InChI Key>
XWTYSIMOBUGWOL-UHFFFAOYSA-N

