
 tulobuterol

 33 33  0  0  0  0  0  0  0  0999 V2000
    2.0879   -0.3949   -0.9366 C   0  0  0  0  0
    3.4957   -0.0623   -0.4019 C   0  0  0  0  0
    3.6490   -0.6999    0.9903 C   0  0  0  0  0
    4.5313   -0.6585   -1.3697 C   0  0  0  0  0
    3.5809    1.4130   -0.3534 N   0  0  0  0  0
    4.8438    1.9515    0.1913 C   0  0  0  0  0
    4.8243    3.5014    0.1384 C   0  0  0  0  0
    6.1188    4.0851    0.6640 C   0  0  0  0  0
    7.1736    4.3779   -0.2205 C   0  0  0  0  0
    8.3940    4.8697    0.2469 C   0  0  0  0  0
    8.5869    5.0763    1.6097 C   0  0  0  0  0
    7.5570    4.7907    2.5039 C   0  0  0  0  0
    6.3335    4.2966    2.0378 C   0  0  0  0  0
    5.1208    3.9456    3.2206 Cl  0  0  0  0  0
    4.5919    3.9041   -1.2194 O   0  0  0  0  0
    1.9272    0.0321   -1.9331 H   0  0  0  0  0
    1.3052   -0.0054   -0.2744 H   0  0  0  0  0
    1.9414   -1.4782   -1.0142 H   0  0  0  0  0
    2.9621   -0.2466    1.7133 H   0  0  0  0  0
    4.6673   -0.5947    1.3783 H   0  0  0  0  0
    3.4290   -1.7730    0.9553 H   0  0  0  0  0
    4.4661   -0.1919   -2.3592 H   0  0  0  0  0
    4.3672   -1.7342   -1.5024 H   0  0  0  0  0
    5.5557   -0.5351   -1.0043 H   0  0  0  0  0
    2.8114    1.7631    0.2222 H   0  0  0  0  0
    5.6839    1.5986   -0.4185 H   0  0  0  0  0
    5.0017    1.6197    1.2221 H   0  0  0  0  0
    3.9744    3.8932    0.7079 H   0  0  0  0  0
    7.0449    4.2220   -1.2907 H   0  0  0  0  0
    9.1934    5.0903   -0.4564 H   0  0  0  0  0
    9.5363    5.4578    1.9748 H   0  0  0  0  0
    7.7148    4.9520    3.5677 H   0  0  0  0  0
    3.9752    3.2289   -1.5684 H   0  0  0  0  0
  1  2  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 19  1  0  0  0
  3 20  1  0  0  0
  3 21  1  0  0  0
  4 22  1  0  0  0
  4 23  1  0  0  0
  4 24  1  0  0  0
  5  6  1  0  0  0
  5 25  1  0  0  0
  6  7  1  0  0  0
  6 26  1  0  0  0
  6 27  1  0  0  0
  7 15  1  0  0  0
  7  8  1  0  0  0
  7 28  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 29  1  0  0  0
 10 11  2  0  0  0
 10 30  1  0  0  0
 11 12  1  0  0  0
 11 31  1  0  0  0
 12 13  2  0  0  0
 12 32  1  0  0  0
 13 14  1  0  0  0
 15 33  1  0  0  0
M  END

>  <Chemical Name>
tulobuterol

>  <PubChem CID>
5606

>  <Formula>
C12H18ClNO

>  <Molecular Weight>
227.732000

>  <IUPAC Name>
2-(tert-butylamino)-1-(2-chlorophenyl)ethanol

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC(C)(C)NCC(C1=CC=CC=C1Cl)O

>  <Isomeric SMILES>
CC(C)(C)NCC(C1=CC=CC=C1Cl)O

>  <InChI Std. ID>
InChI=1S/C12H18ClNO/c1-12(2,3)14-8-11(15)9-6-4-5-7-10(9)13/h4-7,11,14-15H,8H2,1-3H3

>  <InChI Key>
YREYLAVBNPACJM-UHFFFAOYSA-N

