
 CHEMBL1159719

 33 33  0  0  0  0  0  0  0  0999 V2000
    3.5965   -0.5241   -0.2601 C   0  0  0  0  0
    3.8043   -0.1204    1.2008 C   0  0  0  0  0
    4.3946   -1.2995    1.9797 C   0  0  0  0  0
    4.7050    1.0296    1.3501 N   0  0  0  0  0
    4.1545    2.2751    0.7754 C   0  0  0  0  0
    5.0907    3.5025    0.9532 C   0  0  0  0  0
    5.3190    4.0276    2.3615 C   0  0  0  0  0
    6.1441    5.1581    2.5313 C   0  0  0  0  0
    6.4271    5.6710    3.8001 C   0  0  0  0  0
    5.7961    5.0952    4.9090 C   0  0  0  0  0
    4.9686    3.9866    4.7719 C   0  0  0  0  0
    4.7365    3.4532    3.5017 C   0  0  0  0  0
    6.0442    5.6316    6.1463 O   0  0  0  0  0
    7.1586    6.8629    3.9387 N   0  0  0  0  0
    6.3536    3.1865    0.3510 O   0  0  0  0  0
    3.0291    0.2344   -0.8078 H   0  0  0  0  0
    3.0299   -1.4590   -0.3284 H   0  0  0  0  0
    4.5532   -0.6727   -0.7731 H   0  0  0  0  0
    2.8323    0.1169    1.6506 H   0  0  0  0  0
    5.3814   -1.5835    1.5975 H   0  0  0  0  0
    3.7424   -2.1769    1.9038 H   0  0  0  0  0
    4.4975   -1.0588    3.0434 H   0  0  0  0  0
    5.5972    0.8375    0.8913 H   0  0  0  0  0
    3.1703    2.4919    1.2068 H   0  0  0  0  0
    4.0281    2.1338   -0.3036 H   0  0  0  0  0
    4.6545    4.3229    0.3686 H   0  0  0  0  0
    6.5716    5.6419    1.6545 H   0  0  0  0  0
    4.4987    3.5216    5.6322 H   0  0  0  0  0
    4.0922    2.5814    3.4241 H   0  0  0  0  0
    5.4808    5.1736    6.7904 H   0  0  0  0  0
    7.9220    6.9497    3.2774 H   0  0  0  0  0
    7.4544    6.9769    4.9083 H   0  0  0  0  0
    6.9281    2.8844    1.0793 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  4  1  0  0  0
  2  3  1  0  0  0
  2 19  1  0  0  0
  3 20  1  0  0  0
  3 21  1  0  0  0
  3 22  1  0  0  0
  4  5  1  0  0  0
  4 23  1  0  0  0
  5  6  1  0  0  0
  5 24  1  0  0  0
  5 25  1  0  0  0
  6 15  1  0  0  0
  6  7  1  0  0  0
  6 26  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 27  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 28  1  0  0  0
 12 29  1  0  0  0
 13 30  1  0  0  0
 14 31  1  0  0  0
 14 32  1  0  0  0
 15 33  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1159719

>  <PubChem CID>
10353067

>  <Formula>
C11H18N2O2

>  <Molecular Weight>
210.277000

>  <IUPAC Name>
2-amino-4-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenol

>  <XlogP>
-0.900

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C11H18N2O2/c1-7(2)13-6-11(15)8-3-4-10(14)9(12)5-8/h3-5,7,11,13-15H,6,12H2,1-2H3

>  <InChI Key>
FDKAXRPNTIXZOI-UHFFFAOYSA-N

