
 Colterol

 35 35  0  0  0  0  0  0  0  0999 V2000
    2.3891   -0.2415   -1.3164 C   0  0  0  0  0
    3.6673    0.1636   -0.5571 C   0  0  0  0  0
    3.6321   -0.4815    0.8375 C   0  0  0  0  0
    4.8816   -0.3530   -1.3457 C   0  0  0  0  0
    3.6436    1.6316   -0.4825 N   0  0  0  0  0
    4.8252    2.2830    0.1080 C   0  0  0  0  0
    4.6617    3.8245    0.2285 C   0  0  0  0  0
    4.7626    4.5790   -1.0841 C   0  0  0  0  0
    5.8130    5.4861   -1.2927 C   0  0  0  0  0
    5.9021    6.1741   -2.4960 C   0  0  0  0  0
    4.9636    5.9781   -3.5050 C   0  0  0  0  0
    3.9126    5.0921   -3.3188 C   0  0  0  0  0
    3.8127    4.3998   -2.1079 C   0  0  0  0  0
    5.1188    6.6833   -4.6663 O   0  0  0  0  0
    6.9304    7.0530   -2.6847 O   0  0  0  0  0
    3.4236    4.1310    0.8851 O   0  0  0  0  0
    2.3682    0.1918   -2.3238 H   0  0  0  0  0
    1.4859    0.0916   -0.7912 H   0  0  0  0  0
    2.3222   -1.3302   -1.4259 H   0  0  0  0  0
    2.7918   -0.1034    1.4313 H   0  0  0  0  0
    4.5532   -0.2944    1.3991 H   0  0  0  0  0
    3.5166   -1.5691    0.7615 H   0  0  0  0  0
    4.9541    0.1299   -2.3273 H   0  0  0  0  0
    4.8067   -1.4333   -1.5163 H   0  0  0  0  0
    5.8218   -0.1774   -0.8122 H   0  0  0  0  0
    2.8303    1.9487    0.0530 H   0  0  0  0  0
    5.7273    2.0671   -0.4735 H   0  0  0  0  0
    4.9675    1.8977    1.1239 H   0  0  0  0  0
    5.4519    4.1828    0.9001 H   0  0  0  0  0
    6.5653    5.6618   -0.5284 H   0  0  0  0  0
    3.1686    4.9205   -4.0898 H   0  0  0  0  0
    2.9868    3.7042   -1.9675 H   0  0  0  0  0
    4.4099    6.4140   -5.2757 H   0  0  0  0  0
    6.7876    7.4032   -3.5869 H   0  0  0  0  0
    3.1582    5.0157    0.5796 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  9  2  0  0  0
  8 13  1  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 14  1  0  0  0
 12 13  2  0  0  0
 12 31  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>
Colterol

>  <PubChem CID>
25104

>  <Formula>
C12H19NO3

>  <Molecular Weight>
225.288000

>  <IUPAC Name>
4-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diol

>  <XlogP>
-0.400

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
4

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

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

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

>  <InChI Key>
PHSMOUBHYUFTDM-UHFFFAOYSA-N

