
 CHEMBL57470

 33 34  0  0  0  0  0  0  0  0999 V2000
   -0.6587    0.9321    0.7107 C   0  0  0  0  0
    0.7193    1.1501    0.7730 C   0  0  0  0  0
    1.5639    0.4400   -0.0698 C   0  0  0  0  0
    1.0501   -0.4664   -0.9895 C   0  0  0  0  0
   -0.3329   -0.6591   -1.0693 C   0  0  0  0  0
   -1.2110    0.0224   -0.2105 C   0  0  0  0  0
   -2.6762   -0.1575   -0.2875 C   0  0  0  0  0
   -3.3160   -1.3853    0.0361 C   0  0  0  0  0
   -4.7290   -1.4638    0.0318 C   0  0  0  0  0
   -5.5173   -0.3628   -0.2929 C   0  0  0  0  0
   -4.8966    0.8220   -0.6342 C   0  0  0  0  0
   -3.5053    0.9284   -0.6461 C   0  0  0  0  0
   -3.0156    2.1541   -1.0385 O   0  0  0  0  0
   -5.6658    1.9045   -0.9589 O   0  0  0  0  0
   -2.5670   -2.6432    0.4397 C   0  0  0  0  0
   -2.3213   -2.7233    1.9489 C   0  0  0  0  0
   -1.6668   -3.9826    2.3026 N   0  0  0  0  0
    2.9026    0.6663    0.0385 O   0  0  0  0  0
   -1.3082    1.4889    1.3865 H   0  0  0  0  0
    1.1298    1.8625    1.4804 H   0  0  0  0  0
    1.7025   -1.0267   -1.6514 H   0  0  0  0  0
   -0.7248   -1.3586   -1.8070 H   0  0  0  0  0
   -5.2257   -2.3959    0.2958 H   0  0  0  0  0
   -6.6007   -0.4318   -0.2838 H   0  0  0  0  0
   -2.0585    2.0612   -1.1931 H   0  0  0  0  0
   -5.0160    2.6131   -1.1441 H   0  0  0  0  0
   -1.6240   -2.7343   -0.1053 H   0  0  0  0  0
   -3.1534   -3.5155    0.1158 H   0  0  0  0  0
   -3.2701   -2.6502    2.4951 H   0  0  0  0  0
   -1.6923   -1.8886    2.2768 H   0  0  0  0  0
   -2.2734   -4.7646    2.0635 H   0  0  0  0  0
   -1.5384   -4.0207    3.3124 H   0  0  0  0  0
    3.3707    0.0436   -0.5422 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  3  4  2  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4 21  1  0  0  0
  5  6  2  0  0  0
  5 22  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 15  1  0  0  0
  9 10  2  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 24  1  0  0  0
 11 12  2  0  0  0
 11 14  1  0  0  0
 12 13  1  0  0  0
 13 25  1  0  0  0
 14 26  1  0  0  0
 15 16  1  0  0  0
 15 27  1  0  0  0
 15 28  1  0  0  0
 16 17  1  0  0  0
 16 29  1  0  0  0
 16 30  1  0  0  0
 17 31  1  0  0  0
 17 32  1  0  0  0
 18 33  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL57470

>  <PubChem CID>
44299852

>  <Formula>
C14H15NO3

>  <Molecular Weight>
245.278000

>  <IUPAC Name>
4-(2-aminoethyl)-3-(4-hydroxyphenyl)benzene-1,2-diol

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC(=CC=C1C2=C(C=CC(=C2O)O)CCN)O

>  <Isomeric SMILES>
C1=CC(=CC=C1C2=C(C=CC(=C2O)O)CCN)O

>  <InChI Std. ID>
InChI=1S/C14H15NO3/c15-8-7-10-3-6-12(17)14(18)13(10)9-1-4-11(16)5-2-9/h1-6,16-18H,7-8,15H2

>  <InChI Key>
AHHHSPLFRASFOU-UHFFFAOYSA-N

